7319 lines
366 KiB
Plaintext
7319 lines
366 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 11:49:10 2026
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* Host name: algochem-pc1
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* Process ID: 14759
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* Working dir.: /home/kilian/NMRProject/Vanilla/4-Hydroxybenzaldehyd
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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 .... 50
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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 .... 67
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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(O 1,C 0) 1.2759 0.850919
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2. B(C 2,C 0) 1.4586 0.485548
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3. B(C 3,C 2) 1.3793 0.649924
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4. B(C 4,C 3) 1.3987 0.605144
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5. B(C 5,C 4) 1.3860 0.633974
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6. B(O 6,C 5) 1.3913 0.556855
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7. B(C 7,C 5) 1.3848 0.636847
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8. B(C 8,C 7) 1.3906 0.623424
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9. B(C 8,C 2) 1.3702 0.671928
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10. B(H 9,C 0) 1.0816 0.371364
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11. B(H 10,C 3) 1.0816 0.371362
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12. B(H 11,C 4) 1.0683 0.389992
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13. B(H 12,O 6) 1.0127 0.428419
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14. B(H 13,C 7) 1.0801 0.373490
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15. B(H 14,C 8) 1.0737 0.382344
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16. A(O 1,C 0,C 2) 116.8373 0.436862
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17. A(O 1,C 0,H 9) 119.9219 0.372148
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18. A(C 2,C 0,H 9) 123.2408 0.340451
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19. A(C 3,C 2,C 8) 119.9973 0.444174
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20. A(C 0,C 2,C 8) 122.2455 0.421492
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21. A(C 0,C 2,C 3) 117.7572 0.418995
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22. A(C 4,C 3,H 10) 116.2557 0.353300
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23. A(C 2,C 3,C 4) 120.0769 0.435858
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24. A(C 2,C 3,H 10) 123.6674 0.357605
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25. A(C 3,C 4,C 5) 118.4305 0.433913
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26. A(C 5,C 4,H 11) 121.2294 0.359075
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27. A(C 3,C 4,H 11) 120.3401 0.356245
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28. A(O 6,C 5,C 7) 121.5101 0.425040
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29. A(C 4,C 5,C 7) 122.3302 0.437922
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30. A(C 4,C 5,O 6) 116.1597 0.424696
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31. A(C 5,O 6,H 12) 119.4667 0.351599
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32. A(C 5,C 7,C 8) 117.3372 0.436599
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33. A(C 8,C 7,H 13) 122.4253 0.355431
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34. A(C 5,C 7,H 13) 120.2376 0.356718
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35. A(C 7,C 8,H 14) 117.4056 0.356847
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36. A(C 2,C 8,C 7) 121.8279 0.440844
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37. A(C 2,C 8,H 14) 120.7665 0.361428
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38. D(C 3,C 2,C 0,H 9) -179.9987 0.016052
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39. D(C 8,C 2,C 0,O 1) 179.9999 0.016052
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40. D(C 3,C 2,C 0,O 1) 0.0007 0.016052
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41. D(C 8,C 2,C 0,H 9) 0.0005 0.016052
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42. D(C 4,C 3,C 2,C 8) -0.0001 0.029410
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43. D(H 10,C 3,C 2,C 0) -0.0000 0.029410
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44. D(C 4,C 3,C 2,C 0) 179.9991 0.029410
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45. D(H 10,C 3,C 2,C 8) -179.9992 0.029410
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46. D(H 11,C 4,C 3,H 10) -0.0003 0.025269
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47. D(C 5,C 4,C 3,H 10) 179.9993 0.025269
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48. D(H 11,C 4,C 3,C 2) -179.9995 0.025269
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49. D(C 5,C 4,C 3,C 2) 0.0001 0.025269
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50. D(C 7,C 5,C 4,C 3) -0.0000 0.027890
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51. D(O 6,C 5,C 4,C 3) -179.9997 0.027890
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52. D(O 6,C 5,C 4,H 11) -0.0001 0.027890
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53. D(C 7,C 5,C 4,H 11) 179.9996 0.027890
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54. D(H 12,O 6,C 5,C 7) 115.9166 0.022454
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55. D(H 12,O 6,C 5,C 4) -64.0837 0.022454
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56. D(H 13,C 7,C 5,O 6) -0.0004 0.028160
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57. D(H 13,C 7,C 5,C 4) 179.9999 0.028160
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58. D(C 8,C 7,C 5,O 6) 179.9996 0.028160
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59. D(C 8,C 7,C 5,C 4) -0.0001 0.028160
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60. D(H 14,C 8,C 7,H 13) 0.0006 0.026912
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61. D(H 14,C 8,C 7,C 5) -179.9994 0.026912
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62. D(C 2,C 8,C 7,H 13) -179.9998 0.026912
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63. D(C 2,C 8,C 7,C 5) 0.0002 0.026912
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64. D(H 14,C 8,C 2,C 3) 179.9995 0.031589
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65. D(H 14,C 8,C 2,C 0) 0.0003 0.031589
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66. D(C 7,C 8,C 2,C 3) -0.0001 0.031589
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67. D(C 7,C 8,C 2,C 0) -179.9992 0.031589
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-----------------------------------------------------------------
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Number of atoms .... 15
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Number of degrees of freedom .... 67
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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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C -2.596402 0.131230 -0.074418
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O -3.185945 -0.999533 -0.032262
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C -1.137897 0.114223 -0.064624
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C -0.510146 -1.112736 -0.010985
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C 0.886606 -1.185594 0.000668
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C 1.609414 -0.003754 -0.042727
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O 2.994835 -0.131180 -0.028939
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C 0.997237 1.237206 -0.096834
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C -0.393078 1.263546 -0.106565
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H -3.178461 1.041974 -0.114978
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H -1.038777 -2.055724 0.023928
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H 1.377187 -2.133676 0.042141
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H 3.450537 -0.528115 0.783688
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H 1.593759 2.136996 -0.129583
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H -0.868870 2.225138 -0.148510
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 C 6.0000 0 12.011 -4.906489 0.247989 -0.140630
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1 O 8.0000 0 15.999 -6.020564 -1.888844 -0.060966
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2 C 6.0000 0 12.011 -2.150314 0.215850 -0.122122
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3 C 6.0000 0 12.011 -0.964036 -2.102766 -0.020759
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4 C 6.0000 0 12.011 1.675443 -2.240448 0.001262
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5 C 6.0000 0 12.011 3.041352 -0.007094 -0.080742
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6 O 8.0000 0 15.999 5.659418 -0.247894 -0.054687
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7 C 6.0000 0 12.011 1.884505 2.337981 -0.182990
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8 C 6.0000 0 12.011 -0.742810 2.387756 -0.201379
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9 H 1.0000 0 1.008 -6.006421 1.969045 -0.217277
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10 H 1.0000 0 1.008 -1.963004 -3.884755 0.045217
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11 H 1.0000 0 1.008 2.602506 -4.032063 0.079635
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12 H 1.0000 0 1.008 6.520570 -0.997993 1.480956
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13 H 1.0000 0 1.008 3.011768 4.038337 -0.244876
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14 H 1.0000 0 1.008 -1.641926 4.204901 -0.280643
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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O 1 0 0 1.275916548742 0.00000000 0.00000000
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|
C 1 2 0 1.458637033504 116.83725108 0.00000000
|
|
C 3 1 2 1.379266779127 117.75720271 0.00000000
|
|
C 4 3 1 1.398699478114 120.07689786 179.99911271
|
|
C 5 4 3 1.386030416870 118.43048511 0.00000000
|
|
O 6 5 4 1.391337069750 116.15968675 180.00027220
|
|
C 6 5 4 1.384799613077 122.33021770 0.00000000
|
|
C 3 1 2 1.370203542752 122.24549678 179.99990328
|
|
H 1 2 3 1.081615655682 119.92193659 179.99945242
|
|
H 4 3 1 1.081617316741 123.66737810 0.00000000
|
|
H 5 4 3 1.068292659347 120.34011985 180.00053780
|
|
H 7 6 5 1.012711384432 119.46671209 295.91632583
|
|
H 8 6 5 1.080061589718 120.23755035 179.99989215
|
|
H 9 3 1 1.073683652084 120.76647552 0.00000000
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.411132846861 0.00000000 0.00000000
|
|
C 1 2 0 2.756424522118 116.83725108 0.00000000
|
|
C 3 1 2 2.606436478165 117.75720271 0.00000000
|
|
C 4 3 1 2.643158957294 120.07689786 179.99911271
|
|
C 5 4 3 2.619217901169 118.43048511 0.00000000
|
|
O 6 5 4 2.629246021800 116.15968675 180.00027220
|
|
C 6 5 4 2.616892019076 122.33021770 0.00000000
|
|
C 3 1 2 2.589309443531 122.24549678 179.99990328
|
|
H 1 2 3 2.043957371401 119.92193659 179.99945242
|
|
H 4 3 1 2.043960510347 123.66737810 0.00000000
|
|
H 5 4 3 2.018780557044 120.34011985 180.00053780
|
|
H 7 6 5 1.913747169281 119.46671209 295.91632583
|
|
H 8 6 5 2.041020612335 120.23755035 179.99989215
|
|
H 9 3 1 2.028968056908 120.76647552 0.00000000
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1O basis set group => 2
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6O basis set group => 2
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1O basis set group => 2
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6O basis set group => 2
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2422
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6546
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 872 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 199 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.48
|
|
MB left = 4089.52
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 400.111551830727 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.511e-04
|
|
Time for diagonalization ... 0.005 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 ... 0.009 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 ... 73583
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4906
|
|
Grids setup in 0.6 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: 19.7 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 .... 507
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 64
|
|
Basis Dimension Dim .... 156
|
|
Nuclear Repulsion ENuc .... 400.1115518307 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 ( 0.2 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.0 sec)
|
|
promolecular density results
|
|
# of electrons = 63.997396831
|
|
EX = -53.846728817
|
|
EC = -2.131042573
|
|
EX+EC = -55.977771391
|
|
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 ( 0.3 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.8 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.1 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 -419.7705139892765942 0.00e+00 1.66e-02 1.78e-01 2.39e-01 0.700 0.2
|
|
Warning: op=0 Small HOMO/LUMO gap ( 0.085) - skipping pre-diagonalization
|
|
Will do a full diagonalization
|
|
2 -419.8707080557296081 -1.00e-01 8.78e-03 7.02e-02 7.94e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -419.9026432804136562 -3.19e-02 3.36e-03 1.56e-02 2.15e-02 0.700 0.4
|
|
4 -419.9230534253684368 -2.04e-02 5.73e-03 3.07e-02 1.74e-02 0.000 0.6
|
|
5 -419.9693495857449648 -4.63e-02 1.43e-03 7.15e-03 6.59e-03 0.000 0.2
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -419.9697581385804028 -4.09e-04 6.15e-04 3.84e-03 1.79e-03 0.7
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -419.9697943771545283 -3.62e-05 5.13e-04 3.23e-03 5.41e-04 0.2
|
|
8 -419.9697742358538903 2.01e-05 3.34e-04 4.10e-03 1.49e-03 0.2
|
|
9 -419.9698020874594135 -2.79e-05 2.15e-04 1.29e-03 2.20e-04 0.3
|
|
10 -419.9697976764675218 4.41e-06 1.27e-04 1.09e-03 4.13e-04 0.6
|
|
11 -419.9698031482921010 -5.47e-06 1.09e-04 6.44e-04 1.78e-04 1.4
|
|
12 -419.9698025768950060 5.71e-07 6.29e-05 4.81e-04 2.17e-04 0.9
|
|
13 -419.9698035533298821 -9.76e-07 1.91e-05 1.26e-04 1.93e-05 0.2
|
|
14 -419.9698035217466554 3.16e-08 1.11e-05 8.42e-05 3.10e-05 0.5
|
|
15 -419.9698035695245721 -4.78e-08 4.64e-06 3.32e-05 5.62e-06 0.2
|
|
16 -419.9698035675590404 1.97e-09 2.72e-06 2.15e-05 8.37e-06 0.2
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 16 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.96980356889247 Eh -11427.95934 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 400.11155183072702 Eh 10887.58884 eV
|
|
Electronic Energy : -820.08135539961950 Eh -22315.54818 eV
|
|
One Electron Energy: -1363.74713059367173 Eh -37109.44603 eV
|
|
Two Electron Energy: 543.66577519405223 Eh 14793.89785 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.29752786572817 Eh -22756.81267 eV
|
|
Kinetic Energy : 416.32772429683575 Eh 11328.85333 eV
|
|
Virial Ratio : 2.00874810650241
|
|
|
|
DFT components:
|
|
N(Alpha) : 32.000009536031 electrons
|
|
N(Beta) : 32.000009536031 electrons
|
|
N(Total) : 64.000019072061 electrons
|
|
E(X) : -54.678374605139 Eh
|
|
E(C) : -2.149043577018 Eh
|
|
E(XC) : -56.827418182157 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.9655e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.1550e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.7152e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.7878e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 8.3663e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3937e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.782904 -511.1088
|
|
1 2.0000 -18.741713 -509.9879
|
|
2 2.0000 -9.972275 -271.3594
|
|
3 2.0000 -9.968222 -271.2491
|
|
4 2.0000 -9.916158 -269.8324
|
|
5 2.0000 -9.910742 -269.6850
|
|
6 2.0000 -9.909290 -269.6455
|
|
7 2.0000 -9.906856 -269.5792
|
|
8 2.0000 -9.906055 -269.5575
|
|
9 2.0000 -0.941176 -25.6107
|
|
10 2.0000 -0.907118 -24.6839
|
|
11 2.0000 -0.790908 -21.5217
|
|
12 2.0000 -0.691821 -18.8254
|
|
13 2.0000 -0.687893 -18.7185
|
|
14 2.0000 -0.586667 -15.9640
|
|
15 2.0000 -0.567858 -15.4522
|
|
16 2.0000 -0.523748 -14.2519
|
|
17 2.0000 -0.505500 -13.7554
|
|
18 2.0000 -0.458766 -12.4837
|
|
19 2.0000 -0.427520 -11.6334
|
|
20 2.0000 -0.407275 -11.0825
|
|
21 2.0000 -0.390958 -10.6385
|
|
22 2.0000 -0.382015 -10.3951
|
|
23 2.0000 -0.366756 -9.9799
|
|
24 2.0000 -0.351643 -9.5687
|
|
25 2.0000 -0.335631 -9.1330
|
|
26 2.0000 -0.325802 -8.8655
|
|
27 2.0000 -0.303093 -8.2476
|
|
28 2.0000 -0.259713 -7.0672
|
|
29 2.0000 -0.245710 -6.6861
|
|
30 2.0000 -0.224593 -6.1115
|
|
31 2.0000 -0.200356 -5.4520
|
|
32 0.0000 -0.097102 -2.6423
|
|
33 0.0000 -0.054252 -1.4763
|
|
34 0.0000 -0.010996 -0.2992
|
|
35 0.0000 0.018107 0.4927
|
|
36 0.0000 0.045754 1.2450
|
|
37 0.0000 0.064821 1.7639
|
|
38 0.0000 0.091014 2.4766
|
|
39 0.0000 0.113504 3.0886
|
|
40 0.0000 0.115612 3.1460
|
|
41 0.0000 0.128778 3.5042
|
|
42 0.0000 0.183241 4.9862
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : 0.162063
|
|
1 O : -0.229598
|
|
2 C : 0.056293
|
|
3 C : -0.004324
|
|
4 C : -0.011689
|
|
5 C : 0.183825
|
|
6 O : -0.276281
|
|
7 C : -0.001421
|
|
8 C : -0.005265
|
|
9 H : -0.015126
|
|
10 H : -0.001553
|
|
11 H : -0.029878
|
|
12 H : 0.213210
|
|
13 H : -0.018153
|
|
14 H : -0.022103
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.185340 s : 3.185340
|
|
pz : 0.815171 p : 2.579276
|
|
px : 0.913614
|
|
py : 0.850490
|
|
dz2 : 0.003893 d : 0.073321
|
|
dxz : 0.007316
|
|
dyz : 0.008810
|
|
dx2y2 : 0.028776
|
|
dxy : 0.024526
|
|
|
|
1 O s : 3.800453 s : 3.800453
|
|
pz : 1.285826 p : 4.414549
|
|
px : 1.732067
|
|
py : 1.396655
|
|
dz2 : 0.001623 d : 0.014597
|
|
dxz : 0.001047
|
|
dyz : 0.003549
|
|
dx2y2 : 0.003879
|
|
dxy : 0.004498
|
|
|
|
2 C s : 3.017032 s : 3.017032
|
|
pz : 1.024538 p : 2.886646
|
|
px : 0.897072
|
|
py : 0.965036
|
|
dz2 : 0.002854 d : 0.040029
|
|
dxz : 0.004357
|
|
dyz : 0.006855
|
|
dx2y2 : 0.014091
|
|
dxy : 0.011873
|
|
|
|
3 C s : 3.261570 s : 3.261570
|
|
pz : 0.916122 p : 2.709570
|
|
px : 0.904074
|
|
py : 0.889375
|
|
dz2 : 0.002194 d : 0.033184
|
|
dxz : 0.005471
|
|
dyz : 0.003707
|
|
dx2y2 : 0.010551
|
|
dxy : 0.011260
|
|
|
|
4 C s : 3.244370 s : 3.244370
|
|
pz : 1.011832 p : 2.736614
|
|
px : 0.903269
|
|
py : 0.821513
|
|
dz2 : 0.002240 d : 0.030705
|
|
dxz : 0.004781
|
|
dyz : 0.003154
|
|
dx2y2 : 0.008538
|
|
dxy : 0.011992
|
|
|
|
5 C s : 2.971339 s : 2.971339
|
|
pz : 0.983985 p : 2.772743
|
|
px : 0.799814
|
|
py : 0.988944
|
|
dz2 : 0.004679 d : 0.072093
|
|
dxz : 0.012514
|
|
dyz : 0.007413
|
|
dx2y2 : 0.023781
|
|
dxy : 0.023706
|
|
|
|
6 O s : 3.705453 s : 3.705453
|
|
pz : 1.480472 p : 4.559968
|
|
px : 1.285664
|
|
py : 1.793832
|
|
dz2 : 0.002342 d : 0.010860
|
|
dxz : 0.002521
|
|
dyz : 0.001526
|
|
dx2y2 : 0.002819
|
|
dxy : 0.001652
|
|
|
|
7 C s : 3.253648 s : 3.253648
|
|
pz : 1.015514 p : 2.716911
|
|
px : 0.849479
|
|
py : 0.851917
|
|
dz2 : 0.002298 d : 0.030863
|
|
dxz : 0.004753
|
|
dyz : 0.003526
|
|
dx2y2 : 0.008500
|
|
dxy : 0.011786
|
|
|
|
8 C s : 3.231181 s : 3.231181
|
|
pz : 0.962473 p : 2.739868
|
|
px : 0.906222
|
|
py : 0.871173
|
|
dz2 : 0.002248 d : 0.034216
|
|
dxz : 0.006417
|
|
dyz : 0.003304
|
|
dx2y2 : 0.010588
|
|
dxy : 0.011658
|
|
|
|
9 H s : 0.994219 s : 0.994219
|
|
pz : 0.003142 p : 0.020907
|
|
px : 0.006908
|
|
py : 0.010856
|
|
|
|
10 H s : 0.977598 s : 0.977598
|
|
pz : 0.004482 p : 0.023955
|
|
px : 0.007750
|
|
py : 0.011722
|
|
|
|
11 H s : 1.006105 s : 1.006105
|
|
pz : 0.005338 p : 0.023773
|
|
px : 0.006047
|
|
py : 0.012388
|
|
|
|
12 H s : 0.723580 s : 0.723580
|
|
pz : 0.026711 p : 0.063210
|
|
px : 0.016574
|
|
py : 0.019925
|
|
|
|
13 H s : 0.994728 s : 0.994728
|
|
pz : 0.005209 p : 0.023425
|
|
px : 0.007059
|
|
py : 0.011157
|
|
|
|
14 H s : 0.998182 s : 0.998182
|
|
pz : 0.005146 p : 0.023921
|
|
px : 0.006151
|
|
py : 0.012624
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.116388
|
|
1 O : -0.170484
|
|
2 C : -0.095049
|
|
3 C : 0.026791
|
|
4 C : -0.044303
|
|
5 C : 0.054692
|
|
6 O : -0.102639
|
|
7 C : -0.043908
|
|
8 C : 0.002783
|
|
9 H : 0.000143
|
|
10 H : 0.035707
|
|
11 H : 0.029163
|
|
12 H : 0.125403
|
|
13 H : 0.036062
|
|
14 H : 0.029251
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.899178 s : 2.899178
|
|
pz : 0.798908 p : 2.811527
|
|
px : 1.022350
|
|
py : 0.990269
|
|
dz2 : 0.009975 d : 0.172908
|
|
dxz : 0.014213
|
|
dyz : 0.015436
|
|
dx2y2 : 0.074625
|
|
dxy : 0.058658
|
|
|
|
1 O s : 3.600265 s : 3.600265
|
|
pz : 1.285171 p : 4.544970
|
|
px : 1.748050
|
|
py : 1.511749
|
|
dz2 : 0.003611 d : 0.025249
|
|
dxz : 0.001273
|
|
dyz : 0.004377
|
|
dx2y2 : 0.006865
|
|
dxy : 0.009124
|
|
|
|
2 C s : 2.848329 s : 2.848329
|
|
pz : 0.997425 p : 3.132439
|
|
px : 1.052777
|
|
py : 1.082237
|
|
dz2 : 0.008560 d : 0.114282
|
|
dxz : 0.008662
|
|
dyz : 0.014826
|
|
dx2y2 : 0.044171
|
|
dxy : 0.038063
|
|
|
|
3 C s : 2.858968 s : 2.858968
|
|
pz : 0.910673 p : 3.023548
|
|
px : 1.057840
|
|
py : 1.055035
|
|
dz2 : 0.005947 d : 0.090693
|
|
dxz : 0.011513
|
|
dyz : 0.007480
|
|
dx2y2 : 0.032427
|
|
dxy : 0.033326
|
|
|
|
4 C s : 2.862990 s : 2.862990
|
|
pz : 0.990134 p : 3.093948
|
|
px : 1.064074
|
|
py : 1.039740
|
|
dz2 : 0.006453 d : 0.087365
|
|
dxz : 0.010082
|
|
dyz : 0.006163
|
|
dx2y2 : 0.028837
|
|
dxy : 0.035830
|
|
|
|
5 C s : 2.848180 s : 2.848180
|
|
pz : 0.954181 p : 2.928577
|
|
px : 0.869178
|
|
py : 1.105218
|
|
dz2 : 0.010850 d : 0.168550
|
|
dxz : 0.022034
|
|
dyz : 0.015457
|
|
dx2y2 : 0.059183
|
|
dxy : 0.061026
|
|
|
|
6 O s : 3.438190 s : 3.438190
|
|
pz : 1.525323 p : 4.643077
|
|
px : 1.342082
|
|
py : 1.775673
|
|
dz2 : 0.004622 d : 0.021372
|
|
dxz : 0.005174
|
|
dyz : 0.002554
|
|
dx2y2 : 0.005861
|
|
dxy : 0.003162
|
|
|
|
7 C s : 2.861564 s : 2.861564
|
|
pz : 0.999161 p : 3.095343
|
|
px : 1.054443
|
|
py : 1.041738
|
|
dz2 : 0.006505 d : 0.087001
|
|
dxz : 0.010166
|
|
dyz : 0.006822
|
|
dx2y2 : 0.028379
|
|
dxy : 0.035128
|
|
|
|
8 C s : 2.849951 s : 2.849951
|
|
pz : 0.944689 p : 3.052464
|
|
px : 1.057194
|
|
py : 1.050581
|
|
dz2 : 0.006096 d : 0.094801
|
|
dxz : 0.013808
|
|
dyz : 0.006641
|
|
dx2y2 : 0.033433
|
|
dxy : 0.034823
|
|
|
|
9 H s : 0.928451 s : 0.928451
|
|
pz : 0.010488 p : 0.071406
|
|
px : 0.022629
|
|
py : 0.038289
|
|
|
|
10 H s : 0.890789 s : 0.890789
|
|
pz : 0.013224 p : 0.073504
|
|
px : 0.023770
|
|
py : 0.036510
|
|
|
|
11 H s : 0.897867 s : 0.897867
|
|
pz : 0.016353 p : 0.072970
|
|
px : 0.019025
|
|
py : 0.037592
|
|
|
|
12 H s : 0.716517 s : 0.716517
|
|
pz : 0.071563 p : 0.158080
|
|
px : 0.036252
|
|
py : 0.050265
|
|
|
|
13 H s : 0.892608 s : 0.892608
|
|
pz : 0.015722 p : 0.071329
|
|
px : 0.021565
|
|
py : 0.034042
|
|
|
|
14 H s : 0.899276 s : 0.899276
|
|
pz : 0.015132 p : 0.071473
|
|
px : 0.018857
|
|
py : 0.037484
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 C 5.8379 6.0000 0.1621 4.0232 4.0232 0.0000
|
|
1 O 8.2296 8.0000 -0.2296 2.2404 2.2404 -0.0000
|
|
2 C 5.9437 6.0000 0.0563 3.6215 3.6215 0.0000
|
|
3 C 6.0043 6.0000 -0.0043 3.8467 3.8467 0.0000
|
|
4 C 6.0117 6.0000 -0.0117 3.8038 3.8038 -0.0000
|
|
5 C 5.8162 6.0000 0.1838 3.9000 3.9000 -0.0000
|
|
6 O 8.2763 8.0000 -0.2763 2.1396 2.1396 -0.0000
|
|
7 C 6.0014 6.0000 -0.0014 3.8021 3.8021 0.0000
|
|
8 C 6.0053 6.0000 -0.0053 3.7856 3.7856 -0.0000
|
|
9 H 1.0151 1.0000 -0.0151 0.9824 0.9824 0.0000
|
|
10 H 1.0016 1.0000 -0.0016 1.0188 1.0188 0.0000
|
|
11 H 1.0299 1.0000 -0.0299 0.9968 0.9968 0.0000
|
|
12 H 0.7868 1.0000 0.2132 0.9814 0.9814 -0.0000
|
|
13 H 1.0182 1.0000 -0.0182 0.9971 0.9971 0.0000
|
|
14 H 1.0221 1.0000 -0.0221 0.9880 0.9880 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-O ) : 2.0467 B( 0-C , 2-C ) : 1.0175 B( 0-C , 9-H ) : 0.9573
|
|
B( 2-C , 3-C ) : 1.3119 B( 2-C , 8-C ) : 1.3136 B( 3-C , 4-C ) : 1.3744
|
|
B( 3-C , 10-H ) : 0.9820 B( 4-C , 5-C ) : 1.3156 B( 4-C , 11-H ) : 0.9974
|
|
B( 5-C , 6-O ) : 1.0766 B( 5-C , 7-C ) : 1.3541 B( 6-O , 12-H ) : 0.9328
|
|
B( 7-C , 8-C ) : 1.3447 B( 7-C , 13-H ) : 0.9950 B( 8-C , 14-H ) : 0.9879
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 8 sec
|
|
|
|
Total time .... 8.076 sec
|
|
Sum of individual times .... 7.688 sec ( 95.2%)
|
|
|
|
SCF preparation .... 0.594 sec ( 7.3%)
|
|
Fock matrix formation .... 4.691 sec ( 58.1%)
|
|
Startup .... 0.002 sec ( 0.0% of F)
|
|
Split-RI-J .... 0.775 sec ( 16.5% of F)
|
|
XC integration .... 3.119 sec ( 66.5% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.318 sec ( 10.2% of XC)
|
|
Density eval. .... 0.181 sec ( 5.8% of XC)
|
|
XC-Functional eval. .... 0.063 sec ( 2.0% of XC)
|
|
XC-Potential eval. .... 0.245 sec ( 7.9% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.103 sec ( 1.3%)
|
|
Total Energy calculation .... 0.680 sec ( 8.4%)
|
|
Population analysis .... 0.027 sec ( 0.3%)
|
|
Orbital Transformation .... 0.031 sec ( 0.4%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.283 sec ( 3.5%)
|
|
SOSCF solution .... 1.278 sec ( 15.8%)
|
|
Finished LeanSCF after 8.1 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015465039
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -419.985268608392
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.4 sec)
|
|
Dispersion correction ... done ( 0.1 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000389817 0.000035010 -0.000003425
|
|
2 O : -0.000327092 -0.000115382 0.000002934
|
|
3 C : -0.000205588 0.000021171 -0.000003560
|
|
4 C : -0.000081484 -0.000242702 0.000005997
|
|
5 C : 0.000200093 -0.000256164 0.000005659
|
|
6 C : 0.000265409 -0.000003989 -0.000000133
|
|
7 O : 0.000385941 -0.000037498 0.000021669
|
|
8 C : 0.000179750 0.000267568 -0.000016297
|
|
9 C : -0.000037131 0.000311440 -0.000015022
|
|
10 H : -0.000112605 0.000012356 -0.000001141
|
|
11 H : -0.000051728 -0.000110400 0.000003758
|
|
12 H : 0.000057221 -0.000111587 0.000001626
|
|
13 H : 0.000080108 -0.000006282 0.000009735
|
|
14 H : 0.000060668 0.000106151 -0.000006176
|
|
15 H : -0.000023745 0.000130309 -0.000005624
|
|
|
|
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 ... 0.0009970499
|
|
RMS gradient ... 0.0001486314
|
|
MAX gradient ... 0.0003898173
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : 0.019700302 0.095667779 -0.003933957
|
|
2 O : -0.010502155 -0.057821355 0.002314069
|
|
3 C : 0.026054249 -0.004373283 0.000179255
|
|
4 C : -0.034167982 0.025481018 -0.000939410
|
|
5 C : 0.035322558 -0.010285364 -0.000222506
|
|
6 C : -0.049102404 0.020444092 -0.016539309
|
|
7 O : -0.015404803 -0.010635135 -0.009921343
|
|
8 C : 0.004645555 0.000105105 0.002388972
|
|
9 C : -0.021048975 -0.021401718 0.002833657
|
|
10 H : 0.008889736 -0.024587604 0.001047264
|
|
11 H : 0.014627917 0.005102178 -0.000039197
|
|
12 H : -0.012354693 0.018194789 -0.000522193
|
|
13 H : 0.028709384 -0.008472323 0.022988618
|
|
14 H : -0.007376165 -0.010475794 -0.000193672
|
|
15 H : 0.012007473 -0.016942382 0.000559752
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000366452 0.0000498021 0.0000905839
|
|
|
|
Norm of the Cartesian gradient ... 0.1574822537
|
|
RMS gradient ... 0.0234760683
|
|
MAX gradient ... 0.0956677786
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.668 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.022 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 0.188 sec ( 28.1%)
|
|
XC gradient .... 0.391 sec ( 58.4%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -419.985268608 Eh
|
|
Current gradient norm .... 0.157482254 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 .... 0.969121641
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.026389094 0.016051859 0.016051915 0.022816211 0.025727104
|
|
Length of the computed step .... 0.254439822
|
|
The final length of the internal step .... 0.254439822
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0310847717
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0569148048 RMS(Int)= 1.7159724675
|
|
Iter 5: RMS(Cart)= 0.0000000735 RMS(Int)= 0.0000000506
|
|
done
|
|
Storing new coordinates .... done
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
RMS gradient 0.0144677234 0.0001000000 NO
|
|
MAX gradient 0.0561710596 0.0003000000 NO
|
|
RMS step 0.0310847717 0.0020000000 NO
|
|
MAX step 0.0825410591 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0404 Max(Angles) 4.21
|
|
Max(Dihed) 4.73 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(O 1,C 0) 1.2759 0.056171 -0.0339 1.2420
|
|
2. B(C 2,C 0) 1.4586 -0.017928 0.0185 1.4772
|
|
3. B(C 3,C 2) 1.3793 -0.031471 0.0249 1.4042
|
|
4. B(C 4,C 3) 1.3987 -0.003495 0.0028 1.4015
|
|
5. B(C 5,C 4) 1.3860 -0.026930 0.0211 1.4071
|
|
6. B(O 6,C 5) 1.3913 0.015127 -0.0137 1.3776
|
|
7. B(C 7,C 5) 1.3848 -0.018884 0.0147 1.3995
|
|
8. B(C 8,C 7) 1.3906 -0.011812 0.0098 1.4004
|
|
9. B(C 8,C 2) 1.3702 -0.038354 0.0295 1.3997
|
|
10. B(H 9,C 0) 1.0816 -0.025525 0.0340 1.1156
|
|
11. B(H 10,C 3) 1.0816 -0.011599 0.0154 1.0970
|
|
12. B(H 11,C 4) 1.0683 -0.021841 0.0278 1.0961
|
|
13. B(H 12,O 6) 1.0127 0.034688 -0.0404 0.9724
|
|
14. B(H 13,C 7) 1.0801 -0.012795 0.0169 1.0970
|
|
15. B(H 14,C 8) 1.0737 -0.020517 0.0266 1.1002
|
|
16. A(O 1,C 0,C 2) 116.84 -0.031924 4.21 121.05
|
|
17. A(O 1,C 0,H 9) 119.92 0.010086 -1.14 118.78
|
|
18. A(C 2,C 0,H 9) 123.24 0.021838 -3.07 120.17
|
|
19. A(C 3,C 2,C 8) 120.00 0.005417 -0.56 119.44
|
|
20. A(C 0,C 2,C 8) 122.25 0.005579 -0.78 121.46
|
|
21. A(C 0,C 2,C 3) 117.76 -0.010996 1.34 119.10
|
|
22. A(C 4,C 3,H 10) 116.26 -0.010590 1.58 117.84
|
|
23. A(C 2,C 3,C 4) 120.08 0.000192 -0.02 120.06
|
|
24. A(C 2,C 3,H 10) 123.67 0.010399 -1.57 122.10
|
|
25. A(C 3,C 4,C 5) 118.43 -0.007644 0.89 119.32
|
|
26. A(C 5,C 4,H 11) 121.23 0.006463 -0.84 120.39
|
|
27. A(C 3,C 4,H 11) 120.34 0.001181 -0.05 120.29
|
|
28. A(O 6,C 5,C 7) 121.51 0.013550 -1.66 119.85
|
|
29. A(C 4,C 5,C 7) 122.33 0.005813 -0.86 121.47
|
|
30. A(C 4,C 5,O 6) 116.16 -0.019363 2.52 118.68
|
|
31. A(C 5,O 6,H 12) 119.47 0.027536 -4.17 115.29
|
|
32. A(C 5,C 7,C 8) 117.34 -0.006128 0.77 118.10
|
|
33. A(C 8,C 7,H 13) 122.43 0.002682 -0.33 122.10
|
|
34. A(C 5,C 7,H 13) 120.24 0.003445 -0.44 119.80
|
|
35. A(C 7,C 8,H 14) 117.41 -0.004475 0.60 118.00
|
|
36. A(C 2,C 8,C 7) 121.83 0.002350 -0.22 121.61
|
|
37. A(C 2,C 8,H 14) 120.77 0.002125 -0.38 120.38
|
|
38. D(C 3,C 2,C 0,H 9) -180.00 -0.000044 0.05 -179.95
|
|
39. D(C 8,C 2,C 0,O 1) 180.00 0.000085 -0.10 179.90
|
|
40. D(C 3,C 2,C 0,O 1) 0.00 -0.000013 0.01 0.01
|
|
41. D(C 8,C 2,C 0,H 9) 0.00 0.000054 -0.06 -0.06
|
|
42. D(C 4,C 3,C 2,C 8) -0.00 -0.000094 0.09 0.09
|
|
43. D(H 10,C 3,C 2,C 0) -0.00 -0.000225 0.23 0.23
|
|
44. D(C 4,C 3,C 2,C 0) 180.00 0.000001 -0.01 179.99
|
|
45. D(H 10,C 3,C 2,C 8) -180.00 -0.000321 0.33 -179.66
|
|
46. D(H 11,C 4,C 3,H 10) -0.00 -0.000406 0.45 0.45
|
|
47. D(C 5,C 4,C 3,H 10) 180.00 -0.000046 0.06 180.06
|
|
48. D(H 11,C 4,C 3,C 2) -180.00 -0.000616 0.67 -179.33
|
|
49. D(C 5,C 4,C 3,C 2) 0.00 -0.000256 0.28 0.28
|
|
50. D(C 7,C 5,C 4,C 3) -0.00 0.000356 -0.39 -0.39
|
|
51. D(O 6,C 5,C 4,C 3) -180.00 -0.001594 1.70 -178.30
|
|
52. D(O 6,C 5,C 4,H 11) -0.00 -0.001230 1.31 1.31
|
|
53. D(C 7,C 5,C 4,H 11) 180.00 0.000719 -0.78 179.22
|
|
54. D(H 12,O 6,C 5,C 7) 115.92 -0.004114 4.73 120.65
|
|
55. D(H 12,O 6,C 5,C 4) -64.08 -0.002182 2.66 -61.43
|
|
56. D(H 13,C 7,C 5,O 6) -0.00 0.001689 -1.80 -1.80
|
|
57. D(H 13,C 7,C 5,C 4) 180.00 -0.000363 0.40 180.40
|
|
58. D(C 8,C 7,C 5,O 6) 180.00 0.001954 -2.08 177.92
|
|
59. D(C 8,C 7,C 5,C 4) -0.00 -0.000098 0.12 0.12
|
|
60. D(H 14,C 8,C 7,H 13) 0.00 0.000312 -0.33 -0.33
|
|
61. D(H 14,C 8,C 7,C 5) -180.00 0.000041 -0.05 -180.04
|
|
62. D(C 2,C 8,C 7,H 13) -180.00 0.000002 -0.01 -180.01
|
|
63. D(C 2,C 8,C 7,C 5) 0.00 -0.000269 0.27 0.27
|
|
64. D(H 14,C 8,C 2,C 3) 180.00 0.000046 -0.05 179.95
|
|
65. D(H 14,C 8,C 2,C 0) 0.00 -0.000054 0.06 0.06
|
|
66. D(C 7,C 8,C 2,C 3) -0.00 0.000367 -0.38 -0.38
|
|
67. D(C 7,C 8,C 2,C 0) -180.00 0.000267 -0.27 -180.27
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.301 %)
|
|
Internal coordinates : 0.000 s ( 1.239 %)
|
|
B/P matrices and projection : 0.001 s (33.333 %)
|
|
Hessian update/contruction : 0.000 s (11.214 %)
|
|
Making the step : 0.000 s (28.377 %)
|
|
Converting the step to Cartesian: 0.000 s ( 3.903 %)
|
|
Storing new data : 0.000 s ( 1.983 %)
|
|
Checking convergence : 0.000 s ( 1.487 %)
|
|
Final printing : 0.000 s (17.162 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 12.136 s
|
|
Time for complete geometry iter : 12.809 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.624709 0.113890 -0.079890
|
|
O -3.287910 -0.935618 -0.043148
|
|
C -1.147973 0.083075 -0.061781
|
|
C -0.491424 -1.156733 -0.002127
|
|
C 0.908927 -1.209354 0.015654
|
|
C 1.644012 -0.010033 -0.020633
|
|
O 3.019797 -0.078497 -0.039180
|
|
C 1.007895 1.235082 -0.082365
|
|
C -0.392096 1.260349 -0.105026
|
|
H -3.164528 1.088978 -0.127905
|
|
H -1.040200 -2.106186 0.027877
|
|
H 1.425403 -2.175450 0.050834
|
|
H 3.425143 -0.502370 0.736381
|
|
H 1.608044 2.152739 -0.115910
|
|
H -0.890384 2.240130 -0.152780
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.959981 0.215220 -0.150970
|
|
1 O 8.0000 0 15.999 -6.213249 -1.768061 -0.081538
|
|
2 C 6.0000 0 12.011 -2.169354 0.156988 -0.116750
|
|
3 C 6.0000 0 12.011 -0.928657 -2.185909 -0.004019
|
|
4 C 6.0000 0 12.011 1.717623 -2.285348 0.029582
|
|
5 C 6.0000 0 12.011 3.106733 -0.018960 -0.038991
|
|
6 O 8.0000 0 15.999 5.706589 -0.148337 -0.074039
|
|
7 C 6.0000 0 12.011 1.904646 2.333968 -0.155648
|
|
8 C 6.0000 0 12.011 -0.740954 2.381715 -0.198470
|
|
9 H 1.0000 0 1.008 -5.980091 2.057870 -0.241706
|
|
10 H 1.0000 0 1.008 -1.965693 -3.980115 0.052679
|
|
11 H 1.0000 0 1.008 2.693622 -4.111005 0.096062
|
|
12 H 1.0000 0 1.008 6.472581 -0.949342 1.391558
|
|
13 H 1.0000 0 1.008 3.038763 4.068086 -0.219039
|
|
14 H 1.0000 0 1.008 -1.682581 4.233232 -0.288712
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.242035120485 0.00000000 0.00000000
|
|
C 1 2 0 1.477168678754 121.05206338 0.00000000
|
|
C 3 1 2 1.404186051036 119.10213865 0.00000000
|
|
C 4 3 1 1.401452435672 120.05881867 179.98227114
|
|
C 5 4 3 1.407138141875 119.31807162 0.28909104
|
|
O 6 5 4 1.377612193988 118.66541067 181.73564936
|
|
C 6 5 4 1.399560088208 121.46378180 359.60445544
|
|
C 3 1 2 1.399712508648 121.46247444 179.89618013
|
|
H 1 2 3 1.115574952980 118.78152550 179.95773130
|
|
H 4 3 1 1.097048584067 122.10144627 0.22849870
|
|
H 5 4 3 1.096050405513 120.28809480 180.68703124
|
|
H 7 6 5 0.972351649656 115.29280546 298.56145326
|
|
H 8 6 5 1.096994207013 119.79506820 180.38652567
|
|
H 9 3 1 1.100245933226 120.38216264 0.06176947
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.347106226429 0.00000000 0.00000000
|
|
C 1 2 0 2.791444256452 121.05206338 0.00000000
|
|
C 3 1 2 2.653527077531 119.10213865 0.00000000
|
|
C 4 3 1 2.648361293137 120.05881867 179.98227114
|
|
C 5 4 3 2.659105720739 119.31807162 0.28909104
|
|
O 6 5 4 2.603309765388 118.66541067 181.73564936
|
|
C 6 5 4 2.644785274680 121.46378180 359.60445544
|
|
C 3 1 2 2.645073307569 121.46247444 179.89618013
|
|
H 1 2 3 2.108131142995 118.78152550 179.95773130
|
|
H 4 3 1 2.073121379493 122.10144627 0.22849870
|
|
H 5 4 3 2.071235095394 120.28809480 180.68703124
|
|
H 7 6 5 1.837478323716 115.29280546 298.56145326
|
|
H 8 6 5 2.073018621752 119.79506820 180.38652567
|
|
H 9 3 1 2.079163493758 120.38216264 0.06176947
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2419
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6530
|
|
la=0 lb=0: 714 shell pairs
|
|
la=1 lb=0: 870 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 199 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.338788080221 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.791e-04
|
|
Time for diagonalization ... 0.002 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 ... 0.007 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 ... 73613
|
|
Total number of batches ... 1159
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4908
|
|
Grids setup in 0.6 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.8 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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 0.6 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9799588343191772 0.00e+00 3.32e-03 3.00e-02 3.46e-02 0.700 0.3
|
|
2 -419.9821687223868594 -2.21e-03 2.71e-03 2.24e-02 2.63e-02 0.700 0.3
|
|
***Turning on AO-DIIS***
|
|
3 -419.9837471770809998 -1.58e-03 1.94e-03 1.32e-02 1.89e-02 0.700 0.4
|
|
4 -419.9848283534745406 -1.08e-03 4.79e-03 3.93e-02 1.33e-02 0.000 0.7
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -419.9873799563671355 -2.55e-03 2.49e-04 1.88e-03 1.24e-03 0.7
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -419.9873826547689077 -2.70e-06 4.20e-04 4.46e-03 5.31e-04 0.2
|
|
7 -419.9873473033322853 3.54e-05 3.42e-04 3.79e-03 1.68e-03 0.2
|
|
8 -419.9873874426685916 -4.01e-05 1.82e-04 1.82e-03 1.76e-04 1.0
|
|
9 -419.9873836402059624 3.80e-06 1.22e-04 1.11e-03 3.84e-04 0.8
|
|
10 -419.9873883414784359 -4.70e-06 4.97e-05 3.06e-04 5.82e-05 1.1
|
|
11 -419.9873880187122950 3.23e-07 3.42e-05 2.16e-04 1.07e-04 0.6
|
|
12 -419.9873884329557541 -4.14e-07 7.44e-06 6.23e-05 7.28e-06 0.4
|
|
13 -419.9873884262794945 6.68e-09 5.02e-06 4.48e-05 1.40e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.98738843399815 Eh -11428.43785 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 396.33878808022087 Eh 10784.92672 eV
|
|
Electronic Energy : -816.32617651421901 Eh -22213.36457 eV
|
|
One Electron Energy: -1356.11537327542169 Eh -36901.77536 eV
|
|
Two Electron Energy: 539.78919676120267 Eh 14688.41079 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.04156527283226 Eh -22749.84757 eV
|
|
Kinetic Energy : 416.05417683883411 Eh 11321.40972 eV
|
|
Virial Ratio : 2.00945360439606
|
|
|
|
DFT components:
|
|
N(Alpha) : 32.000014148902 electrons
|
|
N(Beta) : 32.000014148902 electrons
|
|
N(Total) : 64.000028297803 electrons
|
|
E(X) : -54.617608791668 Eh
|
|
E(C) : -2.144833544007 Eh
|
|
E(XC) : -56.762442335675 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -6.6763e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.4805e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 5.0201e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.2419e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.3952e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.4699e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 7 sec
|
|
Finished LeanSCF after 7.6 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015294148
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.002682582115
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
|
|
XC gradient ... done ( 0.6 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000385355 0.000034168 -0.000005434
|
|
2 O : -0.000330997 -0.000098724 0.000000740
|
|
3 C : -0.000210738 0.000016920 -0.000003994
|
|
4 C : -0.000069906 -0.000261545 0.000007913
|
|
5 C : 0.000193155 -0.000263147 0.000008706
|
|
6 C : 0.000268550 -0.000003882 0.000002608
|
|
7 O : 0.000382370 -0.000024303 0.000015641
|
|
8 C : 0.000181168 0.000268360 -0.000013731
|
|
9 C : -0.000041430 0.000316350 -0.000015290
|
|
10 H : -0.000111009 0.000012080 -0.000001734
|
|
11 H : -0.000044199 -0.000112589 0.000003757
|
|
12 H : 0.000053324 -0.000110703 0.000001895
|
|
13 H : 0.000079423 -0.000005725 0.000010565
|
|
14 H : 0.000058958 0.000103917 -0.000005558
|
|
15 H : -0.000023314 0.000128823 -0.000006082
|
|
|
|
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 ... 0.0010000454
|
|
RMS gradient ... 0.0001490780
|
|
MAX gradient ... 0.0003853551
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : 0.013556350 0.039359661 -0.001400247
|
|
2 O : -0.008150917 -0.022078232 0.000766038
|
|
3 C : 0.008819940 -0.004386904 0.000274042
|
|
4 C : -0.016854852 0.009378623 -0.000836169
|
|
5 C : 0.015648476 -0.004055557 -0.001454611
|
|
6 C : -0.022070372 0.013614060 -0.007244563
|
|
7 O : -0.001279503 -0.016200822 0.007312318
|
|
8 C : 0.005585129 0.000976925 0.002268070
|
|
9 C : -0.006659386 -0.011372102 0.001177612
|
|
10 H : -0.003275283 -0.009383112 0.000340045
|
|
11 H : 0.007174307 -0.002181220 0.000301511
|
|
12 H : -0.002923831 0.001225648 0.000108931
|
|
13 H : 0.008248778 0.005867124 -0.001278033
|
|
14 H : -0.001070374 -0.000610086 -0.000280441
|
|
15 H : 0.003251538 -0.000154004 -0.000054503
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000156136 0.0000171197 0.0001260025
|
|
|
|
Norm of the Cartesian gradient ... 0.0675211029
|
|
RMS gradient ... 0.0100654517
|
|
MAX gradient ... 0.0393596607
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.960 sec
|
|
|
|
Densities .... 0.000 sec ( 0.0%)
|
|
One electron gradient .... 0.061 sec ( 6.3%)
|
|
RI-J Coulomb gradient .... 0.299 sec ( 31.1%)
|
|
XC gradient .... 0.558 sec ( 58.1%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.002682582 Eh
|
|
Current gradient norm .... 0.067521103 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 .... 0.957558631
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.007804886 0.016051864 0.016053156 0.023670088 0.025727066
|
|
Length of the computed step .... 0.301014009
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.015052
|
|
iter: 5 x= -0.006760 g= 8.379871 f(x)= 0.031978
|
|
iter: 10 x= -0.007929 g= 4.876503 f(x)= -0.000000
|
|
The output lambda is .... -0.007929 (10 iterations)
|
|
The final length of the internal step .... 0.300000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0366508333
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0444536103 RMS(Int)= 1.7161110351
|
|
Iter 5: RMS(Cart)= 0.0000043885 RMS(Int)= 0.0000035159
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.004253644
|
|
Previously predicted energy change .... -0.014048757
|
|
Actually observed energy change .... -0.017413974
|
|
Ratio of predicted to observed change .... 1.239538407
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0174139737 0.0000050000 NO
|
|
RMS gradient 0.0052691391 0.0001000000 NO
|
|
MAX gradient 0.0230291121 0.0003000000 NO
|
|
RMS step 0.0366508333 0.0020000000 NO
|
|
MAX step 0.1887480064 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0246 Max(Angles) 4.17
|
|
Max(Dihed) 10.81 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(O 1,C 0) 1.2420 0.023029 -0.0246 1.2175
|
|
2. B(C 2,C 0) 1.4772 -0.001961 0.0050 1.4822
|
|
3. B(C 3,C 2) 1.4042 -0.006421 0.0103 1.4145
|
|
4. B(C 4,C 3) 1.4015 0.002736 -0.0032 1.3982
|
|
5. B(C 5,C 4) 1.4071 -0.006066 0.0095 1.4166
|
|
6. B(O 6,C 5) 1.3776 0.007392 -0.0116 1.3661
|
|
7. B(C 7,C 5) 1.3996 -0.006064 0.0088 1.4084
|
|
8. B(C 8,C 7) 1.4004 -0.000551 0.0019 1.4023
|
|
9. B(C 8,C 2) 1.3997 -0.008004 0.0125 1.4122
|
|
10. B(H 9,C 0) 1.1156 -0.006630 0.0167 1.1323
|
|
11. B(H 10,C 3) 1.0970 -0.001693 0.0049 1.1020
|
|
12. B(H 11,C 4) 1.0961 -0.002454 0.0075 1.1035
|
|
13. B(H 12,O 6) 0.9724 -0.000137 -0.0039 0.9685
|
|
14. B(H 13,C 7) 1.0970 -0.001087 0.0038 1.1008
|
|
15. B(H 14,C 8) 1.1002 -0.001608 0.0058 1.1060
|
|
16. A(O 1,C 0,C 2) 121.05 -0.012876 3.03 124.09
|
|
17. A(O 1,C 0,H 9) 118.78 -0.001371 0.42 119.20
|
|
18. A(C 2,C 0,H 9) 120.17 0.014247 -3.45 116.72
|
|
19. A(C 3,C 2,C 8) 119.44 0.000935 -0.21 119.23
|
|
20. A(C 0,C 2,C 8) 121.46 0.001992 -0.48 120.98
|
|
21. A(C 0,C 2,C 3) 119.10 -0.002927 0.69 119.79
|
|
22. A(C 4,C 3,H 10) 117.84 -0.007300 1.84 119.68
|
|
23. A(C 2,C 3,C 4) 120.06 -0.000551 0.09 120.15
|
|
24. A(C 2,C 3,H 10) 122.10 0.007852 -1.93 120.17
|
|
25. A(C 3,C 4,C 5) 119.32 -0.003241 0.68 120.00
|
|
26. A(C 5,C 4,H 11) 120.39 0.003695 -0.85 119.54
|
|
27. A(C 3,C 4,H 11) 120.29 -0.000453 0.17 120.45
|
|
28. A(O 6,C 5,C 7) 119.84 0.005198 -1.16 118.67
|
|
29. A(C 4,C 5,C 7) 121.46 0.004822 -1.04 120.42
|
|
30. A(C 4,C 5,O 6) 118.67 -0.010000 2.19 120.85
|
|
31. A(C 5,O 6,H 12) 115.29 0.016302 -4.17 111.12
|
|
32. A(C 5,C 7,C 8) 118.11 -0.004187 0.91 119.02
|
|
33. A(C 8,C 7,H 13) 122.10 0.001503 -0.32 121.78
|
|
34. A(C 5,C 7,H 13) 119.80 0.002685 -0.60 119.20
|
|
35. A(C 7,C 8,H 14) 118.00 -0.004054 0.93 118.93
|
|
36. A(C 2,C 8,C 7) 121.61 0.002223 -0.43 121.18
|
|
37. A(C 2,C 8,H 14) 120.38 0.001832 -0.50 119.88
|
|
38. D(C 3,C 2,C 0,H 9) -179.95 0.000011 -0.06 -180.01
|
|
39. D(C 8,C 2,C 0,O 1) 179.90 -0.000061 0.26 180.16
|
|
40. D(C 3,C 2,C 0,O 1) 0.01 -0.000086 0.29 0.29
|
|
41. D(C 8,C 2,C 0,H 9) -0.06 0.000035 -0.09 -0.15
|
|
42. D(C 4,C 3,C 2,C 8) 0.09 0.000047 -0.13 -0.04
|
|
43. D(H 10,C 3,C 2,C 0) 0.23 -0.000129 0.25 0.48
|
|
44. D(C 4,C 3,C 2,C 0) 179.98 0.000072 -0.15 179.83
|
|
45. D(H 10,C 3,C 2,C 8) -179.66 -0.000154 0.27 -179.39
|
|
46. D(H 11,C 4,C 3,H 10) 0.45 -0.000121 0.15 0.60
|
|
47. D(C 5,C 4,C 3,H 10) -179.95 0.000047 -0.08 -180.03
|
|
48. D(H 11,C 4,C 3,C 2) -179.31 -0.000350 0.52 -178.79
|
|
49. D(C 5,C 4,C 3,C 2) 0.29 -0.000182 0.30 0.59
|
|
50. D(C 7,C 5,C 4,C 3) -0.40 0.000130 -0.20 -0.60
|
|
51. D(O 6,C 5,C 4,C 3) -178.26 -0.000603 0.73 -177.54
|
|
52. D(O 6,C 5,C 4,H 11) 1.34 -0.000453 0.50 1.84
|
|
53. D(C 7,C 5,C 4,H 11) 179.21 0.000281 -0.43 178.78
|
|
54. D(H 12,O 6,C 5,C 7) 120.66 -0.004540 10.81 131.47
|
|
55. D(H 12,O 6,C 5,C 4) -61.44 -0.003820 9.91 -51.53
|
|
56. D(H 13,C 7,C 5,O 6) -1.77 0.000444 -0.92 -2.69
|
|
57. D(H 13,C 7,C 5,C 4) -179.61 0.000020 0.01 -179.61
|
|
58. D(C 8,C 7,C 5,O 6) 177.96 0.000474 -0.99 176.97
|
|
59. D(C 8,C 7,C 5,C 4) 0.11 0.000050 -0.07 0.05
|
|
60. D(H 14,C 8,C 7,H 13) -0.33 0.000054 -0.08 -0.41
|
|
61. D(H 14,C 8,C 7,C 5) 179.95 0.000020 -0.01 179.95
|
|
62. D(C 2,C 8,C 7,H 13) 180.00 -0.000124 0.17 180.17
|
|
63. D(C 2,C 8,C 7,C 5) 0.28 -0.000158 0.24 0.52
|
|
64. D(H 14,C 8,C 2,C 3) 179.95 -0.000049 0.11 180.06
|
|
65. D(H 14,C 8,C 2,C 0) 0.06 -0.000069 0.13 0.20
|
|
66. D(C 7,C 8,C 2,C 3) -0.38 0.000114 -0.15 -0.53
|
|
67. D(C 7,C 8,C 2,C 0) 179.73 0.000094 -0.12 179.60
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.953 %)
|
|
Internal coordinates : 0.000 s ( 1.003 %)
|
|
B/P matrices and projection : 0.001 s (25.627 %)
|
|
Hessian update/contruction : 0.000 s (10.532 %)
|
|
Making the step : 0.001 s (40.221 %)
|
|
Converting the step to Cartesian: 0.000 s ( 3.761 %)
|
|
Storing new data : 0.000 s ( 1.655 %)
|
|
Checking convergence : 0.000 s ( 1.805 %)
|
|
Final printing : 0.000 s (14.393 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 11.867 s
|
|
Time for complete geometry iter : 12.505 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.632005 0.093027 -0.087396
|
|
O -3.334176 -0.900764 -0.047443
|
|
C -1.150350 0.064839 -0.060396
|
|
C -0.472107 -1.174449 0.009875
|
|
C 0.925483 -1.209648 0.032178
|
|
C 1.665171 -0.001991 -0.002901
|
|
O 3.030811 -0.017834 -0.032892
|
|
C 1.002177 1.238627 -0.073019
|
|
C -0.399528 1.260007 -0.106718
|
|
H -3.120842 1.112824 -0.143758
|
|
H -1.042217 -2.117109 0.036718
|
|
H 1.460187 -2.174370 0.066549
|
|
H 3.389019 -0.572597 0.675569
|
|
H 1.597041 2.164320 -0.105561
|
|
H -0.918665 2.235117 -0.160804
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.973769 0.175795 -0.165154
|
|
1 O 8.0000 0 15.999 -6.300679 -1.702196 -0.089655
|
|
2 C 6.0000 0 12.011 -2.173847 0.122529 -0.114131
|
|
3 C 6.0000 0 12.011 -0.892153 -2.219387 0.018661
|
|
4 C 6.0000 0 12.011 1.748909 -2.285903 0.060807
|
|
5 C 6.0000 0 12.011 3.146717 -0.003762 -0.005482
|
|
6 O 8.0000 0 15.999 5.727404 -0.033702 -0.062156
|
|
7 C 6.0000 0 12.011 1.893840 2.340666 -0.137985
|
|
8 C 6.0000 0 12.011 -0.754998 2.381068 -0.201668
|
|
9 H 1.0000 0 1.008 -5.897537 2.102932 -0.271664
|
|
10 H 1.0000 0 1.008 -1.969504 -4.000756 0.069387
|
|
11 H 1.0000 0 1.008 2.759354 -4.108963 0.125760
|
|
12 H 1.0000 0 1.008 6.404318 -1.082051 1.276640
|
|
13 H 1.0000 0 1.008 3.017970 4.089973 -0.199482
|
|
14 H 1.0000 0 1.008 -1.736026 4.223759 -0.303876
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.217480752397 0.00000000 0.00000000
|
|
C 1 2 0 1.482168874852 124.08480185 0.00000000
|
|
C 3 1 2 1.414491855589 119.79490067 0.29447493
|
|
C 4 3 1 1.398210793251 120.14112052 179.83096610
|
|
C 5 4 3 1.416617565684 120.00418272 0.59534587
|
|
O 6 5 4 1.366061636747 120.84028586 182.49365085
|
|
C 6 5 4 1.408407020956 120.42218156 359.39919006
|
|
C 8 6 5 1.402272699430 119.02403196 0.03779782
|
|
H 1 2 3 1.132309282875 119.19632545 180.31647518
|
|
H 4 3 1 1.101976809954 120.17298458 0.46814128
|
|
H 5 4 3 1.103529824244 120.45287974 181.22896936
|
|
H 7 6 5 0.968498967710 111.12037410 308.44881337
|
|
H 8 6 5 1.100831850864 119.19724535 180.37646986
|
|
H 9 8 6 1.106014660855 118.93412803 179.94206426
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.300705195351 0.00000000 0.00000000
|
|
C 1 2 0 2.800893257693 124.08480185 0.00000000
|
|
C 3 1 2 2.673002225726 119.79490067 0.29447493
|
|
C 4 3 1 2.642235476736 120.14112052 179.83096610
|
|
C 5 4 3 2.677019235645 120.00418272 0.59534587
|
|
O 6 5 4 2.581482375508 120.84028586 182.49365085
|
|
C 6 5 4 2.661503554699 120.42218156 359.39919006
|
|
C 8 6 5 2.649911366996 119.02403196 0.03779782
|
|
H 1 2 3 2.139754443531 119.19632545 180.31647518
|
|
H 4 3 1 2.082434376745 120.17298458 0.46814128
|
|
H 5 4 3 2.085369148435 120.45287974 181.22896936
|
|
H 7 6 5 1.830197809957 111.12037410 308.44881337
|
|
H 8 6 5 2.080270717630 119.19724535 180.37646986
|
|
H 9 8 6 2.090064809118 118.93412803 179.94206426
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2416
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6521
|
|
la=0 lb=0: 714 shell pairs
|
|
la=1 lb=0: 869 shell pairs
|
|
la=1 lb=1: 279 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.309129047163 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.884e-04
|
|
Time for diagonalization ... 0.002 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 ... 0.005 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 ... 73622
|
|
Total number of batches ... 1158
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4908
|
|
Grids setup in 0.6 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: 19.9 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 0.6 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9860845054639071 0.00e+00 1.85e-03 1.97e-02 3.67e-02 0.700 0.3
|
|
2 -419.9880237132190928 -1.94e-03 1.60e-03 1.74e-02 2.75e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -419.9894509606206725 -1.43e-03 1.18e-03 1.25e-02 1.96e-02 0.700 0.3
|
|
4 -419.9904378513912775 -9.87e-04 2.88e-03 2.97e-02 1.39e-02 0.000 0.5
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -419.9927527317907447 -2.31e-03 1.91e-04 1.87e-03 1.56e-03 0.8
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -419.9927531749097511 -4.43e-07 4.39e-04 5.05e-03 6.15e-04 0.1
|
|
7 -419.9927166841102348 3.65e-05 3.53e-04 4.44e-03 1.93e-03 0.1
|
|
8 -419.9927580991285936 -4.14e-05 1.07e-04 9.89e-04 9.88e-05 0.7
|
|
9 -419.9927568212020219 1.28e-06 6.96e-05 5.21e-04 2.18e-04 0.2
|
|
10 -419.9927584730234571 -1.65e-06 3.29e-05 2.07e-04 4.65e-05 0.1
|
|
11 -419.9927583275437541 1.45e-07 2.27e-05 1.50e-04 7.97e-05 0.1
|
|
12 -419.9927585150023219 -1.87e-07 4.66e-06 3.45e-05 1.03e-05 0.1
|
|
13 -419.9927585096360758 5.37e-09 3.38e-06 2.39e-05 2.50e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.99275851664930 Eh -11428.58398 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 395.30912904716325 Eh 10756.90827 eV
|
|
Electronic Energy : -815.30188756381256 Eh -22185.49225 eV
|
|
One Electron Energy: -1353.94636335701739 Eh -36842.75360 eV
|
|
Two Electron Energy: 538.64447579320483 Eh 14657.26135 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.00683704053290 Eh -22748.90257 eV
|
|
Kinetic Energy : 416.01407852388360 Eh 11320.31859 eV
|
|
Virial Ratio : 2.00956381093371
|
|
|
|
DFT components:
|
|
N(Alpha) : 32.000006360322 electrons
|
|
N(Beta) : 32.000006360322 electrons
|
|
N(Total) : 64.000012720644 electrons
|
|
E(X) : -54.605099224219 Eh
|
|
E(C) : -2.144053733120 Eh
|
|
E(XC) : -56.749152957339 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -5.3662e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.3894e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 3.3768e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.5619e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.4994e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.8012e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 4 sec
|
|
Finished LeanSCF after 4.7 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015244351
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.008002867414
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.3 sec)
|
|
XC gradient ... done ( 0.6 sec)
|
|
Dispersion correction ... done ( 0.1 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000382372 0.000031607 -0.000007750
|
|
2 O : -0.000334219 -0.000091603 -0.000000484
|
|
3 C : -0.000212707 0.000013620 -0.000004825
|
|
4 C : -0.000062382 -0.000270234 0.000009769
|
|
5 C : 0.000192409 -0.000264558 0.000011921
|
|
6 C : 0.000271274 -0.000002646 0.000004579
|
|
7 O : 0.000380905 -0.000017883 0.000016276
|
|
8 C : 0.000180942 0.000268306 -0.000012426
|
|
9 C : -0.000046767 0.000317294 -0.000016602
|
|
10 H : -0.000110639 0.000011850 -0.000002395
|
|
11 H : -0.000041515 -0.000113093 0.000004031
|
|
12 H : 0.000052413 -0.000110192 0.000002543
|
|
13 H : 0.000078396 -0.000003265 0.000007220
|
|
14 H : 0.000058554 0.000102838 -0.000005069
|
|
15 H : -0.000024292 0.000127960 -0.000006786
|
|
|
|
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 ... 0.0010016764
|
|
RMS gradient ... 0.0001493211
|
|
MAX gradient ... 0.0003823725
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : -0.000188123 -0.001489572 -0.000457352
|
|
2 O : 0.003619616 0.006841149 -0.000108014
|
|
3 C : 0.000126331 -0.002165697 0.000289309
|
|
4 C : -0.005987929 0.000789525 -0.000332598
|
|
5 C : 0.003605045 -0.001834362 -0.002194942
|
|
6 C : -0.002672795 0.005818461 -0.000260021
|
|
7 O : -0.000448757 -0.012465563 0.001789046
|
|
8 C : 0.004374540 0.001692258 0.002279156
|
|
9 C : -0.001637966 -0.002523559 0.000138762
|
|
10 H : -0.004771820 -0.002567181 0.000258561
|
|
11 H : 0.002572477 -0.002845185 0.000182458
|
|
12 H : 0.000024417 -0.001776365 0.000111374
|
|
13 H : 0.000785607 0.008535345 -0.001349084
|
|
14 H : 0.000194769 0.001233720 -0.000190186
|
|
15 H : 0.000404587 0.002757026 -0.000156470
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000131269 -0.0000172573 0.0001036498
|
|
|
|
Norm of the Cartesian gradient ... 0.0222053315
|
|
RMS gradient ... 0.0033101754
|
|
MAX gradient ... 0.0124655634
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 1.025 sec
|
|
|
|
Densities .... 0.000 sec ( 0.0%)
|
|
One electron gradient .... 0.046 sec ( 4.5%)
|
|
RI-J Coulomb gradient .... 0.297 sec ( 28.9%)
|
|
XC gradient .... 0.610 sec ( 59.5%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.008002867 Eh
|
|
Current gradient norm .... 0.022205332 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 .... 0.911457793
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.004394044 0.016051258 0.016080955 0.017721853 0.025726944
|
|
Length of the computed step .... 0.451357815
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.013004
|
|
iter: 5 x= 0.006727 g= 1107.102122 f(x)= 2.553947
|
|
iter: 10 x= -0.004447 g= 22.380407 f(x)= 0.004150
|
|
The output lambda is .... -0.004450 (13 iterations)
|
|
The final length of the internal step .... 0.439528298
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0536969280
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0653079548 RMS(Int)= 1.0847469590
|
|
Iter 5: RMS(Cart)= 0.0000702753 RMS(Int)= 0.0000543730
|
|
Iter 10: RMS(Cart)= 0.0000001479 RMS(Int)= 0.0000001236
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.002571950
|
|
Previously predicted energy change .... -0.004253644
|
|
Actually observed energy change .... -0.005320285
|
|
Ratio of predicted to observed change .... 1.250759365
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0053202853 0.0000050000 NO
|
|
RMS gradient 0.0022914681 0.0001000000 NO
|
|
MAX gradient 0.0076766808 0.0003000000 NO
|
|
RMS step 0.0536969280 0.0020000000 NO
|
|
MAX step 0.3000000000 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0100 Max(Angles) 3.12
|
|
Max(Dihed) 17.19 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(O 1,C 0) 1.2175 -0.007677 -0.0056 1.2119
|
|
2. B(C 2,C 0) 1.4822 0.001398 0.0016 1.4838
|
|
3. B(C 3,C 2) 1.4145 0.002216 0.0038 1.4182
|
|
4. B(C 4,C 3) 1.3982 0.002769 -0.0043 1.3940
|
|
5. B(C 5,C 4) 1.4166 0.001847 0.0035 1.4201
|
|
6. B(O 6,C 5) 1.3661 0.000372 -0.0060 1.3600
|
|
7. B(C 7,C 5) 1.4084 -0.000006 0.0048 1.4132
|
|
8. B(C 8,C 7) 1.4023 0.003084 -0.0020 1.4003
|
|
9. B(C 8,C 2) 1.4122 0.002924 0.0043 1.4165
|
|
10. B(H 9,C 0) 1.1323 -0.000263 0.0100 1.1424
|
|
11. B(H 10,C 3) 1.1020 0.001108 0.0012 1.1031
|
|
12. B(H 11,C 4) 1.1035 0.001568 0.0026 1.1062
|
|
13. B(H 12,O 6) 0.9685 -0.005585 0.0040 0.9725
|
|
14. B(H 13,C 7) 1.1008 0.001148 0.0009 1.1017
|
|
15. B(H 14,C 8) 1.1060 0.002248 0.0005 1.1065
|
|
16. A(O 1,C 0,C 2) 124.08 -0.002349 2.01 126.10
|
|
17. A(O 1,C 0,H 9) 119.20 -0.004617 1.09 120.29
|
|
18. A(C 2,C 0,H 9) 116.72 0.006964 -3.10 113.62
|
|
19. A(C 3,C 2,C 8) 119.22 -0.000283 -0.10 119.12
|
|
20. A(C 0,C 2,C 8) 120.98 0.000912 -0.42 120.57
|
|
21. A(C 0,C 2,C 3) 119.79 -0.000630 0.52 120.32
|
|
22. A(C 4,C 3,H 10) 119.68 -0.003456 1.61 121.29
|
|
23. A(C 2,C 3,C 4) 120.14 -0.000741 0.16 120.30
|
|
24. A(C 2,C 3,H 10) 120.17 0.004198 -1.77 118.40
|
|
25. A(C 3,C 4,C 5) 120.00 -0.000142 0.37 120.37
|
|
26. A(C 5,C 4,H 11) 119.54 0.000949 -0.60 118.94
|
|
27. A(C 3,C 4,H 11) 120.45 -0.000807 0.23 120.68
|
|
28. A(O 6,C 5,C 7) 118.67 0.000972 -0.79 117.88
|
|
29. A(C 4,C 5,C 7) 120.42 0.001939 -0.81 119.62
|
|
30. A(C 4,C 5,O 6) 120.84 -0.002917 1.57 122.41
|
|
31. A(C 5,O 6,H 12) 111.12 0.005353 -3.12 108.00
|
|
32. A(C 5,C 7,C 8) 119.02 -0.001827 0.77 119.79
|
|
33. A(C 8,C 7,H 13) 121.78 0.000385 -0.21 121.57
|
|
34. A(C 5,C 7,H 13) 119.20 0.001442 -0.56 118.64
|
|
35. A(C 7,C 8,H 14) 118.93 -0.002256 0.89 119.82
|
|
36. A(C 2,C 8,C 7) 121.18 0.001055 -0.39 120.79
|
|
37. A(C 2,C 8,H 14) 119.88 0.001202 -0.50 119.39
|
|
38. D(C 3,C 2,C 0,H 9) 179.99 -0.000191 0.78 180.76
|
|
39. D(C 8,C 2,C 0,O 1) -179.84 0.000159 -0.63 -180.47
|
|
40. D(C 3,C 2,C 0,O 1) 0.29 0.000178 -0.67 -0.37
|
|
41. D(C 8,C 2,C 0,H 9) -0.15 -0.000210 0.81 0.66
|
|
42. D(C 4,C 3,C 2,C 8) -0.03 0.000043 -0.13 -0.16
|
|
43. D(H 10,C 3,C 2,C 0) 0.47 -0.000001 0.11 0.58
|
|
44. D(C 4,C 3,C 2,C 0) 179.83 0.000026 -0.09 179.74
|
|
45. D(H 10,C 3,C 2,C 8) -179.40 0.000016 0.07 -179.32
|
|
46. D(H 11,C 4,C 3,H 10) 0.59 0.000022 0.03 0.62
|
|
47. D(C 5,C 4,C 3,H 10) 179.96 0.000019 -0.01 179.95
|
|
48. D(H 11,C 4,C 3,C 2) -178.77 -0.000055 0.24 -178.53
|
|
49. D(C 5,C 4,C 3,C 2) 0.60 -0.000057 0.20 0.80
|
|
50. D(C 7,C 5,C 4,C 3) -0.60 -0.000004 -0.06 -0.66
|
|
51. D(O 6,C 5,C 4,C 3) -177.51 0.000102 -0.03 -177.54
|
|
52. D(O 6,C 5,C 4,H 11) 1.87 0.000088 -0.06 1.80
|
|
53. D(C 7,C 5,C 4,H 11) 178.77 -0.000018 -0.10 178.67
|
|
54. D(H 12,O 6,C 5,C 7) 131.49 -0.005051 17.19 148.68
|
|
55. D(H 12,O 6,C 5,C 4) -51.55 -0.005123 17.19 -34.36
|
|
56. D(H 13,C 7,C 5,O 6) -2.65 -0.000085 -0.21 -2.86
|
|
57. D(H 13,C 7,C 5,C 4) -179.62 0.000139 -0.28 -179.90
|
|
58. D(C 8,C 7,C 5,O 6) 177.01 -0.000163 -0.08 176.93
|
|
59. D(C 8,C 7,C 5,C 4) 0.04 0.000061 -0.14 -0.11
|
|
60. D(H 14,C 8,C 7,H 13) -0.41 -0.000051 0.09 -0.31
|
|
61. D(H 14,C 8,C 7,C 5) 179.94 0.000026 -0.04 179.90
|
|
62. D(C 2,C 8,C 7,H 13) -179.82 -0.000138 0.35 -179.47
|
|
63. D(C 2,C 8,C 7,C 5) 0.53 -0.000062 0.21 0.74
|
|
64. D(H 14,C 8,C 2,C 3) -179.94 -0.000059 0.18 -179.77
|
|
65. D(H 14,C 8,C 2,C 0) 0.19 -0.000040 0.14 0.33
|
|
66. D(C 7,C 8,C 2,C 3) -0.54 0.000009 -0.08 -0.62
|
|
67. D(C 7,C 8,C 2,C 0) 179.60 0.000029 -0.12 179.48
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.953 %)
|
|
Internal coordinates : 0.000 s ( 0.953 %)
|
|
B/P matrices and projection : 0.001 s (29.789 %)
|
|
Hessian update/contruction : 0.000 s ( 9.178 %)
|
|
Making the step : 0.001 s (40.973 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.909 %)
|
|
Storing new data : 0.000 s ( 1.354 %)
|
|
Checking convergence : 0.000 s ( 1.204 %)
|
|
Final printing : 0.000 s (12.638 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 8.676 s
|
|
Time for complete geometry iter : 9.190 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 4 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.632618 0.076005 -0.095525
|
|
O -3.361384 -0.891881 -0.067131
|
|
C -1.149486 0.054901 -0.056171
|
|
C -0.453090 -1.177588 0.029955
|
|
C 0.940361 -1.197299 0.061462
|
|
C 1.676681 0.016492 0.024695
|
|
O 3.036264 0.044216 0.004274
|
|
C 0.989118 1.248359 -0.058423
|
|
C -0.410298 1.262230 -0.106068
|
|
H -3.073257 1.126646 -0.178954
|
|
H -1.040134 -2.111179 0.056838
|
|
H 1.490533 -2.155999 0.104238
|
|
H 3.360026 -0.701509 0.537878
|
|
H 1.576478 2.180005 -0.087629
|
|
H -0.949195 2.226603 -0.169438
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.974927 0.143628 -0.180516
|
|
1 O 8.0000 0 15.999 -6.352094 -1.685411 -0.126859
|
|
2 C 6.0000 0 12.011 -2.172214 0.103747 -0.106148
|
|
3 C 6.0000 0 12.011 -0.856216 -2.225319 0.056606
|
|
4 C 6.0000 0 12.011 1.777025 -2.262567 0.116146
|
|
5 C 6.0000 0 12.011 3.168467 0.031165 0.046666
|
|
6 O 8.0000 0 15.999 5.737708 0.083557 0.008077
|
|
7 C 6.0000 0 12.011 1.869162 2.359057 -0.110404
|
|
8 C 6.0000 0 12.011 -0.775351 2.385268 -0.200439
|
|
9 H 1.0000 0 1.008 -5.807615 2.129053 -0.338175
|
|
10 H 1.0000 0 1.008 -1.965569 -3.989550 0.107408
|
|
11 H 1.0000 0 1.008 2.816699 -4.074247 0.196981
|
|
12 H 1.0000 0 1.008 6.349530 -1.325660 1.016442
|
|
13 H 1.0000 0 1.008 2.979111 4.119612 -0.165595
|
|
14 H 1.0000 0 1.008 -1.793718 4.207670 -0.320190
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.211902359973 0.00000000 0.00000000
|
|
C 1 2 0 1.483804071774 126.09225113 0.00000000
|
|
C 3 1 2 1.418243402991 120.31646657 359.62640794
|
|
C 4 3 1 1.393946400795 120.29907381 179.74051110
|
|
C 5 4 3 1.420143224210 120.37302686 0.79603220
|
|
O 6 5 4 1.360019488479 122.42045920 182.44890332
|
|
C 6 5 4 1.413204843073 119.62301758 359.33635899
|
|
C 8 6 5 1.400295478547 119.79228932 359.89253243
|
|
H 1 2 3 1.142353311960 120.28411332 178.79478121
|
|
H 4 3 1 1.103147959656 118.40042902 0.56929050
|
|
H 5 4 3 1.106175328738 120.68488275 181.46709679
|
|
H 7 6 5 0.972450783038 107.99634623 325.62754481
|
|
H 8 6 5 1.101729298108 118.63921945 180.10020565
|
|
H 9 8 6 1.106544763494 119.82046323 179.89749547
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.290163561401 0.00000000 0.00000000
|
|
C 1 2 0 2.803983332050 126.09225113 0.00000000
|
|
C 3 1 2 2.680091622894 120.31646657 359.62640794
|
|
C 4 3 1 2.634176942869 120.29907381 179.74051110
|
|
C 5 4 3 2.683681764701 120.37302686 0.79603220
|
|
O 6 5 4 2.570064370020 122.42045920 182.44890332
|
|
C 6 5 4 2.670570124539 119.62301758 359.33635899
|
|
C 8 6 5 2.646174961023 119.79228932 359.89253243
|
|
H 1 2 3 2.158734907782 120.28411332 178.79478121
|
|
H 4 3 1 2.084647528945 118.40042902 0.56929050
|
|
H 5 4 3 2.090368427416 120.68488275 181.46709679
|
|
H 7 6 5 1.837665658660 107.99634623 325.62754481
|
|
H 8 6 5 2.081966647142 118.63921945 180.10020565
|
|
H 9 8 6 2.091066557928 119.82046323 179.89749547
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2411
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6515
|
|
la=0 lb=0: 714 shell pairs
|
|
la=1 lb=0: 865 shell pairs
|
|
la=1 lb=1: 279 shell pairs
|
|
la=2 lb=0: 314 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.65
|
|
MB left = 4089.35
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 394.904930050892 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.894e-04
|
|
Time for diagonalization ... 0.005 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 ... 0.008 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 ... 73622
|
|
Total number of batches ... 1159
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4908
|
|
Grids setup in 0.4 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: 19.9 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: 9.2 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 -419.9842015800561512 0.00e+00 2.16e-03 2.71e-02 5.10e-02 0.700 0.1
|
|
2 -419.9876325350087427 -3.43e-03 1.92e-03 2.37e-02 3.70e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -419.9901759888666675 -2.54e-03 1.42e-03 1.70e-02 2.68e-02 0.700 0.1
|
|
4 -419.9919409981730496 -1.77e-03 3.45e-03 4.02e-02 1.87e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -419.9960575272573351 -4.12e-03 2.04e-04 1.53e-03 1.27e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -419.9960581108796305 -5.84e-07 4.53e-04 5.40e-03 6.00e-04 0.1
|
|
7 -419.9960219072406744 3.62e-05 3.56e-04 4.58e-03 1.92e-03 0.1
|
|
8 -419.9960632404529406 -4.13e-05 8.27e-05 5.93e-04 7.14e-05 0.1
|
|
9 -419.9960623751208004 8.65e-07 5.35e-05 2.89e-04 1.45e-04 0.1
|
|
10 -419.9960634887802371 -1.11e-06 1.96e-05 1.40e-04 2.31e-05 0.1
|
|
11 -419.9960634408683973 4.79e-08 1.32e-05 1.03e-04 4.62e-05 0.1
|
|
12 -419.9960635029019613 -6.20e-08 5.64e-06 4.27e-05 6.24e-06 0.1
|
|
13 -419.9960634985816341 4.32e-09 3.71e-06 2.86e-05 1.50e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.99606350208262 Eh -11428.67391 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 394.90493005089206 Eh 10745.90946 eV
|
|
Electronic Energy : -814.90099355297468 Eh -22174.58337 eV
|
|
One Electron Energy: -1353.03901106900548 Eh -36818.06329 eV
|
|
Two Electron Energy: 538.13801751603080 Eh 14643.47992 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -835.98729835832421 Eh -22748.37089 eV
|
|
Kinetic Energy : 415.99123485624159 Eh 11319.69698 eV
|
|
Virial Ratio : 2.00962719478266
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999994692749 electrons
|
|
N(Beta) : 31.999994692749 electrons
|
|
N(Total) : 63.999989385499 electrons
|
|
E(X) : -54.596663145491 Eh
|
|
E(C) : -2.143798092090 Eh
|
|
E(XC) : -56.740461237581 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.3203e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.8593e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 3.7080e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.2678e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.4953e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.5966e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.9 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015234210
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.011297712347
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000380672 0.000028731 -0.000011129
|
|
2 O : -0.000335849 -0.000089916 -0.000004199
|
|
3 C : -0.000212697 0.000011365 -0.000006107
|
|
4 C : -0.000056393 -0.000273938 0.000012723
|
|
5 C : 0.000194277 -0.000263571 0.000016900
|
|
6 C : 0.000272814 -0.000000632 0.000007237
|
|
7 O : 0.000379746 -0.000015394 0.000016807
|
|
8 C : 0.000179415 0.000268489 -0.000010890
|
|
9 C : -0.000052297 0.000316315 -0.000018412
|
|
10 H : -0.000110807 0.000012122 -0.000003953
|
|
11 H : -0.000040583 -0.000113187 0.000004667
|
|
12 H : 0.000052484 -0.000109821 0.000004220
|
|
13 H : 0.000077891 -0.000000075 0.000004214
|
|
14 H : 0.000058519 0.000102376 -0.000004372
|
|
15 H : -0.000025848 0.000127136 -0.000007706
|
|
|
|
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 ... 0.0010017137
|
|
RMS gradient ... 0.0001493267
|
|
MAX gradient ... 0.0003806717
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : -0.005844543 -0.016479489 0.002980453
|
|
2 O : 0.005319528 0.012575794 -0.001318397
|
|
3 C : -0.002125087 0.000792867 -0.000683434
|
|
4 C : 0.001745271 -0.003483716 0.000256839
|
|
5 C : -0.004372223 0.000005435 -0.002286953
|
|
6 C : 0.006137504 -0.000569514 0.003861566
|
|
7 O : 0.001916883 -0.004000169 -0.005605729
|
|
8 C : 0.001511242 0.000337204 0.001923794
|
|
9 C : 0.000485435 0.002637726 -0.000838602
|
|
10 H : -0.002624805 0.002508681 -0.000963912
|
|
11 H : -0.000464403 -0.001560515 -0.000037138
|
|
12 H : 0.001466974 -0.001832941 0.000004982
|
|
13 H : -0.002710535 0.005208783 0.002810006
|
|
14 H : 0.000552658 0.001350182 0.000014375
|
|
15 H : -0.000993899 0.002509672 -0.000117850
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000782089 -0.0000136791 0.0000964982
|
|
|
|
Norm of the Cartesian gradient ... 0.0272045494
|
|
RMS gradient ... 0.0040554148
|
|
MAX gradient ... 0.0164794892
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.535 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.022 sec ( 4.2%)
|
|
RI-J Coulomb gradient .... 0.139 sec ( 26.0%)
|
|
XC gradient .... 0.337 sec ( 63.0%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.011297712 Eh
|
|
Current gradient norm .... 0.027204549 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 .... 0.870143977
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.003824585 0.009766870 0.016052442 0.017430351 0.025728301
|
|
Length of the computed step .... 0.566340282
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.005479
|
|
iter: 5 x= -0.000486 g= 586.842789 f(x)= 1.228279
|
|
iter: 10 x= -0.006500 g= 31.089149 f(x)= 0.000132
|
|
The output lambda is .... -0.006500 (12 iterations)
|
|
The final length of the internal step .... 0.437272513
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0534213399
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0637527133 RMS(Int)= 1.3242550379
|
|
Iter 5: RMS(Cart)= 0.0000681824 RMS(Int)= 0.0000534339
|
|
Iter 10: RMS(Cart)= 0.0000001409 RMS(Int)= 0.0000001190
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... 0.041002401
|
|
Previously predicted energy change .... -0.002571950
|
|
Actually observed energy change .... -0.003294845
|
|
Ratio of predicted to observed change .... 1.281068929
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0032948449 0.0000050000 NO
|
|
RMS gradient 0.0024875318 0.0001000000 NO
|
|
MAX gradient 0.0132746189 0.0003000000 NO
|
|
RMS step 0.0534213399 0.0020000000 NO
|
|
MAX step 0.3000000000 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0040 Max(Angles) 1.71
|
|
Max(Dihed) 17.19 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(O 1,C 0) 1.2119 -0.013275 0.0038 1.2157
|
|
2. B(C 2,C 0) 1.4838 0.003110 -0.0022 1.4816
|
|
3. B(C 3,C 2) 1.4182 0.004779 -0.0011 1.4171
|
|
4. B(C 4,C 3) 1.3939 0.001050 -0.0030 1.3909
|
|
5. B(C 5,C 4) 1.4201 0.004319 -0.0010 1.4192
|
|
6. B(O 6,C 5) 1.3600 -0.000727 -0.0037 1.3563
|
|
7. B(C 7,C 5) 1.4132 0.002407 0.0012 1.4144
|
|
8. B(C 8,C 7) 1.4003 0.003463 -0.0039 1.3964
|
|
9. B(C 8,C 2) 1.4165 0.005593 -0.0011 1.4154
|
|
10. B(H 9,C 0) 1.1424 0.003392 0.0015 1.1438
|
|
11. B(H 10,C 3) 1.1031 0.001567 -0.0009 1.1022
|
|
12. B(H 11,C 4) 1.1062 0.002319 -0.0005 1.1056
|
|
13. B(H 12,O 6) 0.9725 -0.003354 0.0040 0.9764
|
|
14. B(H 13,C 7) 1.1017 0.001436 -0.0008 1.1009
|
|
15. B(H 14,C 8) 1.1065 0.002678 -0.0024 1.1042
|
|
16. A(O 1,C 0,C 2) 126.09 0.004085 0.63 126.72
|
|
17. A(O 1,C 0,H 9) 120.28 -0.003616 1.07 121.36
|
|
18. A(C 2,C 0,H 9) 113.61 -0.000492 -1.71 111.91
|
|
19. A(C 3,C 2,C 8) 119.12 -0.000628 -0.02 119.10
|
|
20. A(C 0,C 2,C 8) 120.57 0.000094 -0.26 120.30
|
|
21. A(C 0,C 2,C 3) 120.32 0.000534 0.28 120.60
|
|
22. A(C 4,C 3,H 10) 121.30 -0.000206 0.98 122.27
|
|
23. A(C 2,C 3,C 4) 120.30 -0.000487 0.16 120.46
|
|
24. A(C 2,C 3,H 10) 118.40 0.000692 -1.13 117.27
|
|
25. A(C 3,C 4,C 5) 120.37 0.001644 -0.00 120.37
|
|
26. A(C 5,C 4,H 11) 118.94 -0.001196 -0.16 118.78
|
|
27. A(C 3,C 4,H 11) 120.68 -0.000449 0.16 120.85
|
|
28. A(O 6,C 5,C 7) 117.89 -0.000750 -0.42 117.47
|
|
29. A(C 4,C 5,C 7) 119.62 -0.000881 -0.29 119.33
|
|
30. A(C 4,C 5,O 6) 122.42 0.001605 0.72 123.14
|
|
31. A(C 5,O 6,H 12) 108.00 -0.003111 -1.26 106.74
|
|
32. A(C 5,C 7,C 8) 119.79 0.000557 0.35 120.14
|
|
33. A(C 8,C 7,H 13) 121.57 -0.000537 -0.03 121.54
|
|
34. A(C 5,C 7,H 13) 118.64 -0.000020 -0.31 118.33
|
|
35. A(C 7,C 8,H 14) 119.82 -0.000272 0.55 120.37
|
|
36. A(C 2,C 8,C 7) 120.79 -0.000207 -0.20 120.59
|
|
37. A(C 2,C 8,H 14) 119.39 0.000478 -0.36 119.03
|
|
38. D(C 3,C 2,C 0,H 9) -179.24 0.000693 -2.31 -181.55
|
|
39. D(C 8,C 2,C 0,O 1) 179.53 -0.000759 2.57 182.10
|
|
40. D(C 3,C 2,C 0,O 1) -0.37 -0.000738 2.53 2.16
|
|
41. D(C 8,C 2,C 0,H 9) 0.66 0.000671 -2.27 -1.61
|
|
42. D(C 4,C 3,C 2,C 8) -0.16 0.000049 -0.12 -0.28
|
|
43. D(H 10,C 3,C 2,C 0) 0.57 0.000130 -0.19 0.38
|
|
44. D(C 4,C 3,C 2,C 0) 179.74 0.000029 -0.09 179.66
|
|
45. D(H 10,C 3,C 2,C 8) -179.33 0.000150 -0.23 -179.56
|
|
46. D(H 11,C 4,C 3,H 10) 0.61 0.000100 -0.12 0.49
|
|
47. D(C 5,C 4,C 3,H 10) 179.94 -0.000007 0.00 179.95
|
|
48. D(H 11,C 4,C 3,C 2) -178.53 0.000196 -0.19 -178.72
|
|
49. D(C 5,C 4,C 3,C 2) 0.80 0.000090 -0.06 0.73
|
|
50. D(C 7,C 5,C 4,C 3) -0.66 -0.000132 0.19 -0.47
|
|
51. D(O 6,C 5,C 4,C 3) -177.55 0.000483 -0.66 -178.21
|
|
52. D(O 6,C 5,C 4,H 11) 1.79 0.000383 -0.53 1.26
|
|
53. D(C 7,C 5,C 4,H 11) 178.68 -0.000233 0.33 179.00
|
|
54. D(H 12,O 6,C 5,C 7) 148.69 -0.004338 17.19 165.88
|
|
55. D(H 12,O 6,C 5,C 4) -34.37 -0.004949 17.19 -17.18
|
|
56. D(H 13,C 7,C 5,O 6) -2.87 -0.000383 0.56 -2.32
|
|
57. D(H 13,C 7,C 5,C 4) -179.90 0.000131 -0.37 -180.27
|
|
58. D(C 8,C 7,C 5,O 6) 176.92 -0.000490 0.79 177.71
|
|
59. D(C 8,C 7,C 5,C 4) -0.11 0.000024 -0.13 -0.24
|
|
60. D(H 14,C 8,C 7,H 13) -0.32 -0.000110 0.23 -0.08
|
|
61. D(H 14,C 8,C 7,C 5) 179.90 -0.000001 -0.01 179.89
|
|
62. D(C 2,C 8,C 7,H 13) -179.47 -0.000012 0.17 -179.30
|
|
63. D(C 2,C 8,C 7,C 5) 0.75 0.000097 -0.07 0.68
|
|
64. D(H 14,C 8,C 2,C 3) -179.77 -0.000030 0.12 -179.65
|
|
65. D(H 14,C 8,C 2,C 0) 0.33 -0.000010 0.08 0.41
|
|
66. D(C 7,C 8,C 2,C 3) -0.61 -0.000134 0.20 -0.42
|
|
67. D(C 7,C 8,C 2,C 0) 179.48 -0.000114 0.16 179.64
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.867 %)
|
|
Internal coordinates : 0.000 s ( 1.020 %)
|
|
B/P matrices and projection : 0.000 s (25.204 %)
|
|
Hessian update/contruction : 0.000 s ( 9.337 %)
|
|
Making the step : 0.001 s (44.694 %)
|
|
Converting the step to Cartesian: 0.000 s ( 3.469 %)
|
|
Storing new data : 0.000 s ( 1.173 %)
|
|
Checking convergence : 0.000 s ( 1.582 %)
|
|
Final printing : 0.000 s (12.551 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 4.935 s
|
|
Time for complete geometry iter : 5.485 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 5 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.626678 0.066981 -0.130750
|
|
O -3.367024 -0.895196 -0.066500
|
|
C -1.146584 0.050952 -0.065983
|
|
C -0.442430 -1.174298 0.039743
|
|
C 0.947428 -1.186427 0.093088
|
|
C 1.677520 0.030059 0.058314
|
|
O 3.032808 0.082284 0.070387
|
|
C 0.978077 1.255224 -0.042736
|
|
C -0.416618 1.262814 -0.110707
|
|
H -3.039399 1.132345 -0.185483
|
|
H -1.040421 -2.099859 0.064192
|
|
H 1.504106 -2.139722 0.154430
|
|
H 3.345154 -0.791330 0.374757
|
|
H 1.560735 2.189021 -0.065204
|
|
H -0.966675 2.217155 -0.187550
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.963702 0.126576 -0.247081
|
|
1 O 8.0000 0 15.999 -6.362753 -1.691676 -0.125667
|
|
2 C 6.0000 0 12.011 -2.166731 0.096285 -0.124689
|
|
3 C 6.0000 0 12.011 -0.836071 -2.219102 0.075103
|
|
4 C 6.0000 0 12.011 1.790380 -2.242023 0.175911
|
|
5 C 6.0000 0 12.011 3.170054 0.056804 0.110198
|
|
6 O 8.0000 0 15.999 5.731176 0.155494 0.133013
|
|
7 C 6.0000 0 12.011 1.848298 2.372029 -0.080760
|
|
8 C 6.0000 0 12.011 -0.787293 2.386373 -0.209206
|
|
9 H 1.0000 0 1.008 -5.743633 2.139822 -0.350512
|
|
10 H 1.0000 0 1.008 -1.966110 -3.968159 0.121305
|
|
11 H 1.0000 0 1.008 2.842348 -4.043488 0.291831
|
|
12 H 1.0000 0 1.008 6.321425 -1.495398 0.708188
|
|
13 H 1.0000 0 1.008 2.949361 4.136650 -0.123218
|
|
14 H 1.0000 0 1.008 -1.826752 4.189815 -0.354417
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.215740574360 0.00000000 0.00000000
|
|
C 1 2 0 1.481596787923 126.68938009 0.00000000
|
|
C 3 1 2 1.417127148876 120.59725973 2.16639681
|
|
C 4 3 1 1.390934362901 120.45789164 179.65245689
|
|
C 5 4 3 1.419183830632 120.37335875 0.75340237
|
|
O 6 5 4 1.356346990647 123.14977323 181.84602260
|
|
C 6 5 4 1.414376188213 119.33059068 359.46193985
|
|
C 8 6 5 1.396370765228 120.14016147 359.84104891
|
|
H 1 2 3 1.143824676803 121.32839636 184.02647457
|
|
H 4 3 1 1.102204241885 117.26517864 0.39223821
|
|
H 5 4 3 1.105632241671 120.84712059 181.27920285
|
|
H 7 6 5 0.976423434839 106.73604864 343.17548136
|
|
H 8 6 5 1.100896101373 118.32491702 179.81115820
|
|
H 9 8 6 1.104189292561 120.37406297 179.87261286
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.297416735436 0.00000000 0.00000000
|
|
C 1 2 0 2.799812170073 126.68938009 0.00000000
|
|
C 3 1 2 2.677982208320 120.59725973 2.16639681
|
|
C 4 3 1 2.628485016143 120.45789164 179.65245689
|
|
C 5 4 3 2.681868773584 120.37335875 0.75340237
|
|
O 6 5 4 2.563124354890 123.14977323 181.84602260
|
|
C 6 5 4 2.672783646062 119.33059068 359.46193985
|
|
C 8 6 5 2.638758327694 120.14016147 359.84104891
|
|
H 1 2 3 2.161515384378 121.32839636 184.02647457
|
|
H 4 3 1 2.082864160809 117.26517864 0.39223821
|
|
H 5 4 3 2.089342141591 120.84712059 181.27920285
|
|
H 7 6 5 1.845172882588 106.73604864 343.17548136
|
|
H 8 6 5 2.080392133496 118.32491702 179.81115820
|
|
H 9 8 6 2.086615362949 120.37406297 179.87261286
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
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\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
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- O R C A' S B I G F R I E N D -
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&
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- 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 ... 15
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Number of basis functions ... 156
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Number of shells ... 72
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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 ... 507
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# of shells in Aux-J ... 165
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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 = 72
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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 ... 2628
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Shell pairs after pre-screening ... 2412
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Total number of primitive shell pairs ... 9726
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Primitive shell pairs kept ... 6516
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la=0 lb=0: 714 shell pairs
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la=1 lb=0: 865 shell pairs
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la=1 lb=1: 280 shell pairs
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la=2 lb=0: 314 shell pairs
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la=2 lb=1: 198 shell pairs
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la=2 lb=2: 41 shell pairs
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Checking whether 4 symmetric matrices of dimension 156 fit in memory
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:Max Core in MB = 4096.00
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MB in use = 6.65
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MB left = 4089.35
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MB needed = 0.37
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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= 395.183456517414 Eh
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Diagonalization of the overlap matrix:
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Smallest eigenvalue ... 2.858e-04
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Time for diagonalization ... 0.003 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 ... 0.006 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 ... 73598
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Total number of batches ... 1158
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Average number of points per batch ... 63
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Average number of grid points per atom ... 4907
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Grids setup in 0.5 sec
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Initializing property integral containers ... done ( 0.0 sec)
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SHARK setup successfully completed in 0.6 seconds
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Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.2 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 -419.9863121686989871 0.00e+00 2.06e-03 3.23e-02 6.51e-02 0.700 0.1
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2 -419.9896881012373342 -3.38e-03 1.80e-03 2.88e-02 4.71e-02 0.700 0.1
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***Turning on AO-DIIS***
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3 -419.9921946723122801 -2.51e-03 1.34e-03 2.10e-02 3.36e-02 0.700 0.1
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4 -419.9939374010505162 -1.74e-03 3.22e-03 5.00e-02 2.36e-02 0.000 0.1
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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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5 -419.9979956909332941 -4.06e-03 1.34e-04 1.09e-03 7.34e-04 0.1
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*** Restarting incremental Fock matrix formation ***
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6 -419.9979977693567434 -2.08e-06 1.64e-04 1.38e-03 1.79e-04 0.1
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7 -419.9979944024998986 3.37e-06 1.10e-04 9.95e-04 4.21e-04 0.1
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8 -419.9979992525460375 -4.85e-06 6.63e-05 7.69e-04 6.42e-05 0.1
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9 -419.9979985944872851 6.58e-07 4.81e-05 5.58e-04 1.71e-04 0.1
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10 -419.9979993613840179 -7.67e-07 1.36e-05 1.17e-04 1.40e-05 0.1
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11 -419.9979993412824797 2.01e-08 8.44e-06 8.86e-05 2.84e-05 0.1
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12 -419.9979993717555544 -3.05e-08 2.95e-06 1.50e-05 3.88e-06 0.1
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13 -419.9979993717913658 -3.58e-11 1.80e-06 1.20e-05 8.35e-06 0.1
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**** Energy Check signals convergence ****
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*****************************************************
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* SUCCESS *
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* SCF CONVERGED AFTER 13 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 : -419.99799937244268 Eh -11428.72659 eV
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Components:
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Nuclear Repulsion : 395.18345651741402 Eh 10753.48855 eV
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Electronic Energy : -815.18145588985669 Eh -22182.21514 eV
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One Electron Energy: -1353.53942043061443 Eh -36831.68012 eV
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Two Electron Energy: 538.35796454075773 Eh 14649.46498 eV
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Virial components:
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Potential Energy : -836.00103742754231 Eh -22748.74475 eV
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Kinetic Energy : 416.00303805509958 Eh 11320.01816 eV
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Virial Ratio : 2.00960320226511
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DFT components:
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N(Alpha) : 31.999991847654 electrons
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N(Beta) : 31.999991847654 electrons
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N(Total) : 63.999983695307 electrons
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E(X) : -54.598384461413 Eh
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E(C) : -2.144259419788 Eh
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E(XC) : -56.742643881201 Eh
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---------------
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SCF CONVERGENCE
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---------------
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Last Energy change ... 3.5811e-11 Tolerance : 1.0000e-08
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Last MAX-Density change ... 1.2035e-05 Tolerance : 1.0000e-07
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Last RMS-Density change ... 1.8048e-06 Tolerance : 5.0000e-09
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Last DIIS Error ... 7.3376e-04 Tolerance : 5.0000e-07
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Last Orbital Gradient ... 8.3450e-06 Tolerance : 1.0000e-05
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Last Orbital Rotation ... 1.9147e-05 Tolerance : 1.0000e-05
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Total SCF time: 0 days 0 hours 0 min 1 sec
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Finished LeanSCF after 1.9 sec
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Maximum memory used throughout the entire LEANSCF-calculation: 9.2 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 -0.015254349
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------------------------- ----------------
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------------------------- --------------------
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FINAL SINGLE POINT ENERGY -420.013253721810
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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 ( 0.0 sec)
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Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
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XC gradient ... done ( 0.3 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 C : -0.000379972 0.000026815 -0.000018138
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2 O : -0.000336306 -0.000091101 -0.000004245
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3 C : -0.000212073 0.000010351 -0.000010142
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4 C : -0.000053901 -0.000274110 0.000012972
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5 C : 0.000196610 -0.000262342 0.000022358
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6 C : 0.000273162 0.000000713 0.000011523
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7 O : 0.000379565 -0.000014580 0.000018421
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8 C : 0.000178598 0.000268477 -0.000008593
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9 C : -0.000055692 0.000314804 -0.000022231
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10 H : -0.000111313 0.000012812 -0.000004615
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11 H : -0.000041151 -0.000112920 0.000004739
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12 H : 0.000052762 -0.000109879 0.000006894
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13 H : 0.000077974 0.000001954 0.000003556
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14 H : 0.000058759 0.000102319 -0.000003369
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15 H : -0.000027023 0.000126688 -0.000009129
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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 ... 0.0010015892
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RMS gradient ... 0.0001493081
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MAX gradient ... 0.0003799717
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------------------
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CARTESIAN GRADIENT
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------------------
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1 C : -0.004032716 -0.014709732 -0.006320686
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2 O : 0.001443579 0.006947726 0.002066640
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3 C : -0.002022697 0.002728117 0.001782901
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4 C : 0.005432028 -0.003961011 0.000934353
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5 C : -0.007093283 0.000816626 -0.001846939
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6 C : 0.007412015 -0.004114214 0.004377211
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7 O : 0.002934544 0.003910655 -0.005707930
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8 C : -0.001015588 -0.001204819 0.000534170
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9 C : 0.001163926 0.004114545 -0.000941317
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10 H : 0.000355233 0.004382107 0.002237099
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11 H : -0.001719216 0.000183780 -0.000210076
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12 H : 0.001489911 -0.000720390 -0.000153311
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13 H : -0.003620248 0.000224620 0.002911636
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14 H : 0.000344475 0.000646137 0.000229176
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15 H : -0.001071962 0.000755854 0.000107074
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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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: -0.0000504310 -0.0000305440 0.0000887014
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Norm of the Cartesian gradient ... 0.0258054995
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RMS gradient ... 0.0038468567
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MAX gradient ... 0.0147097317
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-------
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TIMINGS
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-------
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Total SCF gradient time .... 0.546 sec
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Densities .... 0.000 sec ( 0.1%)
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One electron gradient .... 0.019 sec ( 3.5%)
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RI-J Coulomb gradient .... 0.141 sec ( 25.8%)
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XC gradient .... 0.347 sec ( 63.5%)
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Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
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Number of internal coordinates .... 67
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Current Energy .... -420.013253722 Eh
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Current gradient norm .... 0.025805500 Eh/bohr
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Maximum allowed component of the step .... 0.300
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Current trust radius .... 0.450
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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 .... 0.897891082
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Lowest eigenvalues of augmented Hessian:
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-0.002987417 0.007262408 0.016052365 0.025725583 0.026445618
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Length of the computed step .... 0.490279597
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Warning: the length of the step is outside the trust region - taking restricted step instead
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The input lambda is .... 0.004385
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iter: 5 x= -0.001049 g= 308.905511 f(x)= 0.536215
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iter: 10 x= -0.003773 g= 42.136172 f(x)= 0.000000
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The output lambda is .... -0.003773 (11 iterations)
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The final length of the internal step .... 0.450000000
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Converting the step to Cartesian space:
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Initial RMS(Int)= 0.0549762500
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Transforming coordinates:
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Iter 0: RMS(Cart)= 0.0708904632 RMS(Int)= 1.5079529576
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Iter 5: RMS(Cart)= 0.0000456698 RMS(Int)= 0.0000361309
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Iter 10: RMS(Cart)= 0.0000000674 RMS(Int)= 0.0000000576
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done
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Storing new coordinates .... done
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The predicted energy change is .... -0.001789074
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Previously predicted energy change .... 0.041002401
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Actually observed energy change .... -0.001956009
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Ratio of predicted to observed change .... 0.047704754
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New trust radius .... 0.300000000
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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 -0.0019560095 0.0000050000 NO
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RMS gradient 0.0020762907 0.0001000000 NO
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MAX gradient 0.0066543894 0.0003000000 NO
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RMS step 0.0549762500 0.0020000000 NO
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MAX step 0.2948487777 0.0040000000 NO
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-------------------------------------------------------------------------
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........................................................
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Max(Bonds) 0.0074 Max(Angles) 0.77
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Max(Dihed) 16.89 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(O 1,C 0) 1.2157 -0.006270 0.0074 1.2232
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2. B(C 2,C 0) 1.4816 0.002283 -0.0045 1.4771
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3. B(C 3,C 2) 1.4171 0.003568 -0.0042 1.4129
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4. B(C 4,C 3) 1.3909 -0.000974 -0.0011 1.3898
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5. B(C 5,C 4) 1.4192 0.003362 -0.0039 1.4153
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6. B(O 6,C 5) 1.3563 -0.000551 -0.0021 1.3543
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7. B(C 7,C 5) 1.4144 0.002022 -0.0011 1.4132
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8. B(C 8,C 7) 1.3964 0.001441 -0.0043 1.3921
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9. B(C 8,C 2) 1.4154 0.003476 -0.0041 1.4114
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10. B(H 9,C 0) 1.1438 0.003848 -0.0052 1.1386
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11. B(H 10,C 3) 1.1022 0.000774 -0.0019 1.1003
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12. B(H 11,C 4) 1.1056 0.001363 -0.0024 1.1032
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13. B(H 12,O 6) 0.9764 -0.000450 0.0031 0.9795
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14. B(H 13,C 7) 1.1009 0.000726 -0.0017 1.0992
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15. B(H 14,C 8) 1.1042 0.001180 -0.0034 1.1007
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16. A(O 1,C 0,C 2) 126.69 0.005713 -0.54 126.15
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17. A(O 1,C 0,H 9) 121.33 -0.000848 0.77 122.10
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18. A(C 2,C 0,H 9) 111.88 -0.005131 -0.33 111.54
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19. A(C 3,C 2,C 8) 119.10 -0.000452 0.04 119.14
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20. A(C 0,C 2,C 8) 120.30 -0.000651 -0.08 120.22
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21. A(C 0,C 2,C 3) 120.60 0.001102 0.04 120.64
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22. A(C 4,C 3,H 10) 122.27 0.001659 0.38 122.65
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23. A(C 2,C 3,C 4) 120.46 -0.000077 0.13 120.59
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24. A(C 2,C 3,H 10) 117.27 -0.001585 -0.50 116.76
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25. A(C 3,C 4,C 5) 120.37 0.001727 -0.26 120.11
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26. A(C 5,C 4,H 11) 118.78 -0.001824 0.20 118.98
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27. A(C 3,C 4,H 11) 120.85 0.000096 0.07 120.91
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28. A(O 6,C 5,C 7) 117.48 -0.001442 -0.07 117.41
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29. A(C 4,C 5,C 7) 119.33 -0.002121 0.15 119.48
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30. A(C 4,C 5,O 6) 123.15 0.003537 -0.04 123.11
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31. A(C 5,O 6,H 12) 106.74 -0.006654 0.37 107.11
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32. A(C 5,C 7,C 8) 120.14 0.001791 -0.04 120.10
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33. A(C 8,C 7,H 13) 121.53 -0.000928 0.13 121.66
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34. A(C 5,C 7,H 13) 118.32 -0.000863 -0.08 118.24
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35. A(C 7,C 8,H 14) 120.37 0.001007 0.22 120.59
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36. A(C 2,C 8,C 7) 120.59 -0.000871 -0.01 120.58
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37. A(C 2,C 8,H 14) 119.03 -0.000138 -0.21 118.82
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38. D(C 3,C 2,C 0,H 9) 178.46 -0.002306 5.61 184.07
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39. D(C 8,C 2,C 0,O 1) -177.91 0.002398 -5.74 -183.65
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40. D(C 3,C 2,C 0,O 1) 2.17 0.002495 -5.93 -3.77
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41. D(C 8,C 2,C 0,H 9) -1.62 -0.002403 5.80 4.18
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42. D(C 4,C 3,C 2,C 8) -0.27 -0.000103 0.14 -0.13
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43. D(H 10,C 3,C 2,C 0) 0.39 0.000082 -0.28 0.12
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44. D(C 4,C 3,C 2,C 0) 179.65 -0.000199 0.33 179.98
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45. D(H 10,C 3,C 2,C 8) -179.53 0.000178 -0.46 -180.00
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46. D(H 11,C 4,C 3,H 10) 0.50 0.000086 -0.21 0.29
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47. D(C 5,C 4,C 3,H 10) 179.98 -0.000061 0.09 180.07
|
|
48. D(H 11,C 4,C 3,C 2) -178.72 0.000407 -0.78 -179.50
|
|
49. D(C 5,C 4,C 3,C 2) 0.75 0.000259 -0.48 0.28
|
|
50. D(C 7,C 5,C 4,C 3) -0.54 -0.000229 0.47 -0.07
|
|
51. D(O 6,C 5,C 4,C 3) -178.15 0.000572 -1.17 -179.32
|
|
52. D(O 6,C 5,C 4,H 11) 1.33 0.000437 -0.87 0.46
|
|
53. D(C 7,C 5,C 4,H 11) 178.95 -0.000364 0.78 179.72
|
|
54. D(H 12,O 6,C 5,C 7) 165.52 -0.002161 15.27 180.79
|
|
55. D(H 12,O 6,C 5,C 4) -16.82 -0.002966 16.89 0.07
|
|
56. D(H 13,C 7,C 5,O 6) -2.44 -0.000560 1.30 -1.14
|
|
57. D(H 13,C 7,C 5,C 4) 179.81 0.000076 -0.34 179.47
|
|
58. D(C 8,C 7,C 5,O 6) 177.59 -0.000596 1.52 179.11
|
|
59. D(C 8,C 7,C 5,C 4) -0.16 0.000040 -0.12 -0.28
|
|
60. D(H 14,C 8,C 7,H 13) -0.10 -0.000084 0.27 0.18
|
|
61. D(H 14,C 8,C 7,C 5) 179.87 -0.000047 0.05 179.92
|
|
62. D(C 2,C 8,C 7,H 13) -179.33 0.000055 0.01 -179.32
|
|
63. D(C 2,C 8,C 7,C 5) 0.64 0.000092 -0.22 0.42
|
|
64. D(H 14,C 8,C 2,C 3) -179.67 0.000068 -0.06 -179.73
|
|
65. D(H 14,C 8,C 2,C 0) 0.40 0.000163 -0.26 0.15
|
|
66. D(C 7,C 8,C 2,C 3) -0.43 -0.000061 0.21 -0.22
|
|
67. D(C 7,C 8,C 2,C 0) 179.65 0.000034 0.02 179.66
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.813 %)
|
|
Internal coordinates : 0.000 s ( 0.610 %)
|
|
B/P matrices and projection : 0.002 s (57.753 %)
|
|
Hessian update/contruction : 0.000 s ( 5.807 %)
|
|
Making the step : 0.001 s (24.100 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.974 %)
|
|
Storing new data : 0.000 s ( 0.697 %)
|
|
Checking convergence : 0.000 s ( 0.842 %)
|
|
Final printing : 0.000 s ( 7.375 %)
|
|
Total time : 0.003 s
|
|
|
|
Time for energy+gradient : 5.147 s
|
|
Time for complete geometry iter : 5.752 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 6 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.620807 0.070248 -0.104450
|
|
O -3.350623 -0.910870 -0.134935
|
|
C -1.145089 0.054563 -0.042117
|
|
C -0.442062 -1.166081 0.068011
|
|
C 0.946495 -1.179739 0.126209
|
|
C 1.671023 0.035205 0.081021
|
|
O 3.023543 0.092020 0.120690
|
|
C 0.971389 1.258527 -0.024837
|
|
C -0.419183 1.264032 -0.089710
|
|
H -3.019586 1.124358 -0.266386
|
|
H -1.046648 -2.084820 0.101421
|
|
H 1.501162 -2.130187 0.204475
|
|
H 3.348978 -0.829833 0.181317
|
|
H 1.553828 2.190410 -0.049649
|
|
H -0.972421 2.212166 -0.171060
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.952607 0.132750 -0.197381
|
|
1 O 8.0000 0 15.999 -6.331759 -1.721295 -0.254990
|
|
2 C 6.0000 0 12.011 -2.163905 0.103110 -0.079590
|
|
3 C 6.0000 0 12.011 -0.835376 -2.203573 0.128522
|
|
4 C 6.0000 0 12.011 1.788617 -2.229383 0.238500
|
|
5 C 6.0000 0 12.011 3.157775 0.066527 0.153107
|
|
6 O 8.0000 0 15.999 5.713668 0.173893 0.228071
|
|
7 C 6.0000 0 12.011 1.835659 2.378272 -0.046936
|
|
8 C 6.0000 0 12.011 -0.792141 2.388674 -0.169528
|
|
9 H 1.0000 0 1.008 -5.706190 2.124729 -0.503396
|
|
10 H 1.0000 0 1.008 -1.977879 -3.939738 0.191659
|
|
11 H 1.0000 0 1.008 2.836785 -4.025470 0.386402
|
|
12 H 1.0000 0 1.008 6.328652 -1.568157 0.342639
|
|
13 H 1.0000 0 1.008 2.936309 4.139275 -0.093824
|
|
14 H 1.0000 0 1.008 -1.837609 4.180388 -0.323256
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.223173288825 0.00000000 0.00000000
|
|
C 1 2 0 1.477116912700 126.05963234 0.00000000
|
|
C 3 1 2 1.412921613832 120.63461419 356.22965796
|
|
C 4 3 1 1.389843165793 120.58812337 179.98185016
|
|
C 5 4 3 1.415298148089 120.11114436 0.26417464
|
|
O 6 5 4 1.354294108232 123.11581904 180.63888314
|
|
C 6 5 4 1.413227485786 119.47474618 359.93830557
|
|
C 8 6 5 1.392095431907 120.09481447 359.72486374
|
|
H 1 2 3 1.138593822665 122.01055638 171.38627248
|
|
H 4 3 1 1.100328581416 116.76377021 0.13899866
|
|
H 5 4 3 1.103237530055 120.91288414 180.46973768
|
|
H 7 6 5 0.979488524515 107.10624169 0.08497842
|
|
H 8 6 5 1.099206611619 118.24402332 179.48550726
|
|
H 9 8 6 1.100749256462 120.59065521 179.92731429
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.311462530207 0.00000000 0.00000000
|
|
C 1 2 0 2.791346432786 126.05963234 0.00000000
|
|
C 3 1 2 2.670034898841 120.63461419 356.22965796
|
|
C 4 3 1 2.626422952451 120.58812337 179.98185016
|
|
C 5 4 3 2.674525897733 120.11114436 0.26417464
|
|
O 6 5 4 2.559244969341 123.11581904 180.63888314
|
|
C 6 5 4 2.670612913066 119.47474618 359.93830557
|
|
C 8 6 5 2.630679118586 120.09481447 359.72486374
|
|
H 1 2 3 2.151630502611 122.01055638 171.38627248
|
|
H 4 3 1 2.079319676203 116.76377021 0.13899866
|
|
H 5 4 3 2.084816792467 120.91288414 180.46973768
|
|
H 7 6 5 1.850965062652 107.10624169 0.08497842
|
|
H 8 6 5 2.077199460555 118.24402332 179.48550726
|
|
H 9 8 6 2.080114636830 120.59065521 179.92731429
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2415
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6526
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 867 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 314 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.914939732046 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.801e-04
|
|
Time for diagonalization ... 0.005 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 ... 0.007 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 ... 73598
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4907
|
|
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: 19.9 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: 9.2 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 -419.9844512695416370 0.00e+00 2.08e-03 3.38e-02 6.82e-02 0.700 0.5
|
|
2 -419.9883994392178010 -3.95e-03 1.82e-03 3.00e-02 4.95e-02 0.700 0.5
|
|
***Turning on AO-DIIS***
|
|
3 -419.9913642624312615 -2.96e-03 1.35e-03 2.18e-02 3.45e-02 0.700 0.1
|
|
4 -419.9934378615421338 -2.07e-03 3.28e-03 5.19e-02 2.43e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -419.9982685067374177 -4.83e-03 1.98e-04 1.50e-03 1.03e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -419.9982710116291855 -2.50e-06 4.32e-04 5.00e-03 4.79e-04 0.1
|
|
7 -419.9982427028453458 2.83e-05 3.27e-04 4.22e-03 1.54e-03 0.1
|
|
8 -419.9982763349013339 -3.36e-05 9.17e-05 8.63e-04 1.18e-04 0.1
|
|
9 -419.9982751455482912 1.19e-06 5.88e-05 6.34e-04 2.83e-04 0.1
|
|
10 -419.9982766926635804 -1.55e-06 2.06e-05 1.83e-04 2.90e-05 0.1
|
|
11 -419.9982766405859138 5.21e-08 1.27e-05 1.36e-04 5.75e-05 0.1
|
|
12 -419.9982767058627360 -6.53e-08 8.06e-06 6.01e-05 1.45e-05 0.1
|
|
13 -419.9982767010430962 4.82e-09 4.93e-06 4.75e-05 2.83e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.99827671017329 Eh -11428.73413 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 395.91493973204558 Eh 10773.39322 eV
|
|
Electronic Energy : -815.91321644221887 Eh -22202.12735 eV
|
|
One Electron Energy: -1354.99717748589296 Eh -36871.34770 eV
|
|
Two Electron Energy: 539.08396104367409 Eh 14669.22035 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.04223748252105 Eh -22749.86586 eV
|
|
Kinetic Energy : 416.04396077234776 Eh 11321.13173 eV
|
|
Virial Ratio : 2.00950456276420
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999993740757 electrons
|
|
N(Beta) : 31.999993740757 electrons
|
|
N(Total) : 63.999987481515 electrons
|
|
E(X) : -54.608287011182 Eh
|
|
E(C) : -2.145140094685 Eh
|
|
E(XC) : -56.753427105867 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.8196e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.7509e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.9320e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.0328e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.8339e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 4.4100e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 2 sec
|
|
Finished LeanSCF after 2.8 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015290775
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.013567485421
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000380346 0.000026523 -0.000017475
|
|
2 O : -0.000335109 -0.000094877 -0.000015743
|
|
3 C : -0.000211729 0.000010812 -0.000008322
|
|
4 C : -0.000054937 -0.000271533 0.000018272
|
|
5 C : 0.000198640 -0.000261289 0.000026326
|
|
6 C : 0.000272797 0.000000899 0.000012009
|
|
7 O : 0.000380597 -0.000014994 0.000015189
|
|
8 C : 0.000178671 0.000268261 -0.000007663
|
|
9 C : -0.000056870 0.000313977 -0.000019998
|
|
10 H : -0.000111728 0.000013368 -0.000008138
|
|
11 H : -0.000042866 -0.000112201 0.000005798
|
|
12 H : 0.000053200 -0.000110064 0.000009150
|
|
13 H : 0.000078214 0.000001926 0.000002640
|
|
14 H : 0.000059177 0.000102459 -0.000003353
|
|
15 H : -0.000027710 0.000126734 -0.000008691
|
|
|
|
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 ... 0.0010015162
|
|
RMS gradient ... 0.0001492972
|
|
MAX gradient ... 0.0003805967
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : -0.000837059 -0.001817873 0.015550169
|
|
2 O : -0.002483215 -0.003017868 -0.005551073
|
|
3 C : -0.000625726 0.002276195 -0.004539524
|
|
4 C : 0.005281444 -0.001769270 0.000174488
|
|
5 C : -0.005117850 0.001434347 -0.000095003
|
|
6 C : 0.004579723 -0.004464040 0.001698171
|
|
7 O : 0.000766644 0.006847346 -0.000897532
|
|
8 C : -0.003127042 -0.001929630 -0.000199009
|
|
9 C : 0.001389939 0.002807104 -0.001345973
|
|
10 H : 0.003515830 0.002359994 -0.005128460
|
|
11 H : -0.001625943 0.001733247 -0.000153850
|
|
12 H : 0.000654154 0.000644498 -0.000120791
|
|
13 H : -0.001864767 -0.003280790 -0.000042980
|
|
14 H : -0.000177033 -0.000344637 0.000509740
|
|
15 H : -0.000329097 -0.001478623 0.000141629
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0001219211 -0.0000179048 0.0001168302
|
|
|
|
Norm of the Cartesian gradient ... 0.0237139753
|
|
RMS gradient ... 0.0035350707
|
|
MAX gradient ... 0.0155501689
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.436 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.020 sec ( 4.6%)
|
|
RI-J Coulomb gradient .... 0.132 sec ( 30.2%)
|
|
XC gradient .... 0.252 sec ( 57.7%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.013567485 Eh
|
|
Current gradient norm .... 0.023713975 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 .... 0.989090859
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.001905042 0.008988506 0.016052304 0.025723754 0.026442367
|
|
Length of the computed step .... 0.148931445
|
|
The final length of the internal step .... 0.148931445
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0181948719
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0259176793 RMS(Int)= 1.8746877660
|
|
Iter 5: RMS(Cart)= 0.0000000177 RMS(Int)= 0.0000000124
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000973649
|
|
Previously predicted energy change .... -0.001789074
|
|
Actually observed energy change .... -0.000313764
|
|
Ratio of predicted to observed change .... 0.175377675
|
|
New trust radius .... 0.200000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0003137636 0.0000050000 NO
|
|
RMS gradient 0.0020150976 0.0001000000 NO
|
|
MAX gradient 0.0067096556 0.0003000000 NO
|
|
RMS step 0.0181948719 0.0020000000 NO
|
|
MAX step 0.0684544167 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0039 Max(Angles) 1.22
|
|
Max(Dihed) 3.92 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(O 1,C 0) 1.2232 0.004039 -0.0004 1.2227
|
|
2. B(C 2,C 0) 1.4771 -0.000427 -0.0003 1.4768
|
|
3. B(C 3,C 2) 1.4129 0.000037 -0.0011 1.4118
|
|
4. B(C 4,C 3) 1.3898 -0.002319 0.0021 1.3919
|
|
5. B(C 5,C 4) 1.4153 -0.000030 -0.0010 1.4143
|
|
6. B(O 6,C 5) 1.3543 -0.000975 0.0017 1.3560
|
|
7. B(C 7,C 5) 1.4132 0.000345 -0.0011 1.4121
|
|
8. B(C 8,C 7) 1.3921 -0.001925 0.0012 1.3933
|
|
9. B(C 8,C 2) 1.4114 -0.000918 -0.0007 1.4107
|
|
10. B(H 9,C 0) 1.1386 0.001685 -0.0039 1.1347
|
|
11. B(H 10,C 3) 1.1003 -0.000558 0.0001 1.1005
|
|
12. B(H 11,C 4) 1.1032 -0.000235 -0.0006 1.1026
|
|
13. B(H 12,O 6) 0.9795 0.002468 -0.0018 0.9777
|
|
14. B(H 13,C 7) 1.0992 -0.000398 -0.0000 1.0992
|
|
15. B(H 14,C 8) 1.1007 -0.001119 0.0006 1.1013
|
|
16. A(O 1,C 0,C 2) 126.06 0.003148 -0.75 125.31
|
|
17. A(O 1,C 0,H 9) 122.01 0.002298 -0.46 121.55
|
|
18. A(C 2,C 0,H 9) 111.45 -0.006710 1.22 112.67
|
|
19. A(C 3,C 2,C 8) 119.15 -0.000008 0.03 119.17
|
|
20. A(C 0,C 2,C 8) 120.22 -0.001143 0.19 120.41
|
|
21. A(C 0,C 2,C 3) 120.63 0.001150 -0.22 120.42
|
|
22. A(C 4,C 3,H 10) 122.65 0.002240 -0.51 122.14
|
|
23. A(C 2,C 3,C 4) 120.59 0.000338 -0.05 120.54
|
|
24. A(C 2,C 3,H 10) 116.76 -0.002578 0.56 117.33
|
|
25. A(C 3,C 4,C 5) 120.11 0.000636 -0.14 119.97
|
|
26. A(C 5,C 4,H 11) 118.98 -0.001243 0.24 119.22
|
|
27. A(C 3,C 4,H 11) 120.91 0.000606 -0.11 120.81
|
|
28. A(O 6,C 5,C 7) 117.41 -0.001093 0.26 117.67
|
|
29. A(C 4,C 5,C 7) 119.47 -0.001896 0.32 119.79
|
|
30. A(C 4,C 5,O 6) 123.12 0.002984 -0.57 122.54
|
|
31. A(C 5,O 6,H 12) 107.11 -0.005283 1.17 108.28
|
|
32. A(C 5,C 7,C 8) 120.09 0.001828 -0.31 119.79
|
|
33. A(C 8,C 7,H 13) 121.66 -0.000841 0.12 121.78
|
|
34. A(C 5,C 7,H 13) 118.24 -0.000987 0.19 118.43
|
|
35. A(C 7,C 8,H 14) 120.59 0.001517 -0.30 120.29
|
|
36. A(C 2,C 8,C 7) 120.58 -0.000900 0.15 120.74
|
|
37. A(C 2,C 8,H 14) 118.82 -0.000619 0.15 118.97
|
|
38. D(C 3,C 2,C 0,H 9) -175.93 0.004973 -3.78 -179.71
|
|
39. D(C 8,C 2,C 0,O 1) 176.34 -0.005161 3.86 180.21
|
|
40. D(C 3,C 2,C 0,O 1) -3.77 -0.005290 3.92 0.15
|
|
41. D(C 8,C 2,C 0,H 9) 4.19 0.005102 -3.84 0.34
|
|
42. D(C 4,C 3,C 2,C 8) -0.13 0.000127 0.03 -0.10
|
|
43. D(H 10,C 3,C 2,C 0) 0.14 0.000204 -0.19 -0.05
|
|
44. D(C 4,C 3,C 2,C 0) 179.98 0.000256 -0.03 179.95
|
|
45. D(H 10,C 3,C 2,C 8) -179.97 0.000076 -0.13 -180.11
|
|
46. D(H 11,C 4,C 3,H 10) 0.30 0.000172 -0.21 0.10
|
|
47. D(C 5,C 4,C 3,H 10) -179.90 0.000131 -0.12 -180.02
|
|
48. D(H 11,C 4,C 3,C 2) -179.53 0.000126 -0.36 -179.89
|
|
49. D(C 5,C 4,C 3,C 2) 0.26 0.000085 -0.27 -0.01
|
|
50. D(C 7,C 5,C 4,C 3) -0.06 -0.000121 0.25 0.18
|
|
51. D(O 6,C 5,C 4,C 3) -179.36 0.000291 -0.44 -179.80
|
|
52. D(O 6,C 5,C 4,H 11) 0.44 0.000254 -0.35 0.09
|
|
53. D(C 7,C 5,C 4,H 11) 179.74 -0.000157 0.34 180.07
|
|
54. D(H 12,O 6,C 5,C 7) -179.23 0.000351 -1.95 -181.18
|
|
55. D(H 12,O 6,C 5,C 4) 0.08 -0.000059 -1.26 -1.18
|
|
56. D(H 13,C 7,C 5,O 6) -1.18 -0.000483 0.84 -0.34
|
|
57. D(H 13,C 7,C 5,C 4) 179.49 -0.000123 0.13 179.62
|
|
58. D(C 8,C 7,C 5,O 6) 179.06 -0.000425 0.73 179.79
|
|
59. D(C 8,C 7,C 5,C 4) -0.28 -0.000065 0.03 -0.25
|
|
60. D(H 14,C 8,C 7,H 13) 0.18 -0.000040 0.02 0.20
|
|
61. D(H 14,C 8,C 7,C 5) 179.93 -0.000101 0.13 180.06
|
|
62. D(C 2,C 8,C 7,H 13) -179.34 0.000339 -0.39 -179.73
|
|
63. D(C 2,C 8,C 7,C 5) 0.41 0.000279 -0.28 0.13
|
|
64. D(H 14,C 8,C 2,C 3) -179.73 0.000057 -0.16 -179.90
|
|
65. D(H 14,C 8,C 2,C 0) 0.15 -0.000068 -0.10 0.05
|
|
66. D(C 7,C 8,C 2,C 3) -0.21 -0.000306 0.25 0.05
|
|
67. D(C 7,C 8,C 2,C 0) 179.68 -0.000431 0.32 179.99
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.385 %)
|
|
Internal coordinates : 0.000 s ( 0.385 %)
|
|
B/P matrices and projection : 0.001 s (12.115 %)
|
|
Hessian update/contruction : 0.000 s ( 3.938 %)
|
|
Making the step : 0.000 s ( 8.818 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.070 %)
|
|
Storing new data : 0.000 s ( 0.449 %)
|
|
Checking convergence : 0.000 s ( 0.535 %)
|
|
Final printing : 0.003 s (72.282 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 6.171 s
|
|
Time for complete geometry iter : 6.750 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 7 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.619513 0.071538 -0.129938
|
|
O -3.339972 -0.915953 -0.099971
|
|
C -1.144468 0.058402 -0.058719
|
|
C -0.444997 -1.162987 0.051186
|
|
C 0.945274 -1.178318 0.117446
|
|
C 1.668143 0.036473 0.074469
|
|
O 3.022148 0.081980 0.131649
|
|
C 0.974775 1.262039 -0.031700
|
|
C -0.416916 1.266368 -0.098530
|
|
H -3.046530 1.118802 -0.221412
|
|
H -1.042696 -2.086487 0.081371
|
|
H 1.496144 -2.129738 0.201755
|
|
H 3.356129 -0.832499 0.221963
|
|
H 1.558528 2.193059 -0.057053
|
|
H -0.966050 2.217322 -0.182516
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.950163 0.135188 -0.245547
|
|
1 O 8.0000 0 15.999 -6.311632 -1.730901 -0.188918
|
|
2 C 6.0000 0 12.011 -2.162731 0.110364 -0.110962
|
|
3 C 6.0000 0 12.011 -0.840922 -2.197726 0.096727
|
|
4 C 6.0000 0 12.011 1.786310 -2.226699 0.221942
|
|
5 C 6.0000 0 12.011 3.152334 0.068925 0.140726
|
|
6 O 8.0000 0 15.999 5.711033 0.154919 0.248780
|
|
7 C 6.0000 0 12.011 1.842057 2.384909 -0.059904
|
|
8 C 6.0000 0 12.011 -0.787857 2.393088 -0.186194
|
|
9 H 1.0000 0 1.008 -5.757108 2.114230 -0.418409
|
|
10 H 1.0000 0 1.008 -1.970411 -3.942888 0.153768
|
|
11 H 1.0000 0 1.008 2.827302 -4.024622 0.381263
|
|
12 H 1.0000 0 1.008 6.342164 -1.573196 0.419449
|
|
13 H 1.0000 0 1.008 2.945190 4.144280 -0.107814
|
|
14 H 1.0000 0 1.008 -1.825569 4.190131 -0.344906
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.222741992624 0.00000000 0.00000000
|
|
C 1 2 0 1.476822188376 125.46045378 0.00000000
|
|
C 3 1 2 1.411782031692 120.41810049 0.14234923
|
|
C 4 3 1 1.391933762353 120.53708408 179.94997226
|
|
C 5 4 3 1.414250682695 119.97443590 0.00000000
|
|
O 6 5 4 1.355975837599 122.54313170 180.17618091
|
|
C 6 5 4 1.412106234933 119.78886597 0.18642634
|
|
C 8 6 5 1.393301137871 119.78534686 359.75813950
|
|
H 1 2 3 1.134668445717 121.71042149 179.82981198
|
|
H 4 3 1 1.100458179083 117.32635682 359.95026941
|
|
H 5 4 3 1.102617535821 120.80708782 180.09557536
|
|
H 7 6 5 0.977737881152 108.27602590 358.82732909
|
|
H 8 6 5 1.099184691856 118.42996099 179.62929336
|
|
H 9 8 6 1.101324335875 120.28993385 180.06453895
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.310647498504 0.00000000 0.00000000
|
|
C 1 2 0 2.790789484529 125.46045378 0.00000000
|
|
C 3 1 2 2.667881400689 120.41810049 0.14234923
|
|
C 4 3 1 2.630373607407 120.53708408 179.94997226
|
|
C 5 4 3 2.672546475004 119.97443590 0.00000000
|
|
O 6 5 4 2.562422977276 122.54313170 180.17618091
|
|
C 6 5 4 2.668494056026 119.78886597 0.18642634
|
|
C 8 6 5 2.632957572657 119.78534686 359.75813950
|
|
H 1 2 3 2.144212615207 121.71042149 179.82981198
|
|
H 4 3 1 2.079564580301 117.32635682 359.95026941
|
|
H 5 4 3 2.083645173160 120.80708782 180.09557536
|
|
H 7 6 5 1.847656826138 108.27602590 358.82732909
|
|
H 8 6 5 2.077158038207 118.42996099 179.62929336
|
|
H 9 8 6 2.081201379426 120.28993385 180.06453895
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2416
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6528
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 867 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.023540770899 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.806e-04
|
|
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73594
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4906
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.2 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 -419.9971719391224951 0.00e+00 7.05e-04 6.51e-03 2.09e-02 0.700 0.1
|
|
2 -419.9977732680823692 -6.01e-04 6.47e-04 5.88e-03 1.60e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -419.9982359542206041 -4.63e-04 4.90e-04 4.27e-03 1.15e-02 0.700 0.1
|
|
4 -419.9985631822512460 -3.27e-04 1.21e-03 1.06e-02 8.11e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -419.9993277701046281 -7.65e-04 9.37e-05 8.44e-04 5.18e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -419.9993285105938412 -7.40e-07 2.32e-04 2.70e-03 2.59e-04 0.1
|
|
7 -419.9993214925796110 7.02e-06 1.68e-04 2.21e-03 9.29e-04 0.1
|
|
8 -419.9993300221844947 -8.53e-06 3.12e-05 1.91e-04 4.26e-05 0.1
|
|
9 -419.9993300195511665 2.63e-09 1.45e-05 8.30e-05 5.44e-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 : -419.99933005593459 Eh -11428.76280 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 396.02354077089933 Eh 10776.34840 eV
|
|
Electronic Energy : -816.02287082683392 Eh -22205.11120 eV
|
|
One Electron Energy: -1355.23943051274500 Eh -36877.93974 eV
|
|
Two Electron Energy: 539.21655968591108 Eh 14672.82854 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.04596095866168 Eh -22749.96718 eV
|
|
Kinetic Energy : 416.04663090272714 Eh 11321.20439 eV
|
|
Virial Ratio : 2.00950061569933
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999988472369 electrons
|
|
N(Beta) : 31.999988472369 electrons
|
|
N(Total) : 63.999976944737 electrons
|
|
E(X) : -54.610424549968 Eh
|
|
E(C) : -2.145158237075 Eh
|
|
E(XC) : -56.755582787043 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -2.6333e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 8.3015e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.4497e-05 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 5.1794e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 5.4385e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3626e-04 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015290540
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.014620595457
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000380751 0.000026234 -0.000019914
|
|
2 O : -0.000334401 -0.000095870 -0.000009722
|
|
3 C : -0.000211859 0.000011025 -0.000010718
|
|
4 C : -0.000056806 -0.000270421 0.000014283
|
|
5 C : 0.000199159 -0.000260983 0.000025620
|
|
6 C : 0.000272128 0.000001117 0.000012563
|
|
7 O : 0.000380667 -0.000015755 0.000018651
|
|
8 C : 0.000178495 0.000269318 -0.000008022
|
|
9 C : -0.000055065 0.000314380 -0.000021907
|
|
10 H : -0.000111618 0.000013026 -0.000006314
|
|
11 H : -0.000043077 -0.000112097 0.000005028
|
|
12 H : 0.000053325 -0.000109969 0.000009268
|
|
13 H : 0.000078118 0.000000543 0.000003598
|
|
14 H : 0.000059035 0.000102565 -0.000003335
|
|
15 H : -0.000027351 0.000126889 -0.000009077
|
|
|
|
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 ... 0.0010014980
|
|
RMS gradient ... 0.0001492945
|
|
MAX gradient ... 0.0003807513
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : 0.000154055 0.000086333 0.000262926
|
|
2 O : -0.001454196 -0.002020952 -0.000014348
|
|
3 C : 0.000004910 0.000945190 -0.000163634
|
|
4 C : 0.002273643 -0.000311423 0.000069569
|
|
5 C : -0.001454497 0.000781695 0.000002834
|
|
6 C : 0.000283896 -0.001341717 0.000000422
|
|
7 O : 0.001109893 0.002274471 -0.000475204
|
|
8 C : -0.002069423 -0.001404872 0.000006274
|
|
9 C : 0.000436560 0.001269271 -0.000074736
|
|
10 H : 0.001826359 0.000929452 -0.000082620
|
|
11 H : -0.000873766 0.001004334 -0.000078394
|
|
12 H : 0.000303214 0.000639499 -0.000035211
|
|
13 H : -0.000231953 -0.001614018 0.000359788
|
|
14 H : -0.000107963 -0.000266051 0.000183080
|
|
15 H : -0.000200731 -0.000971212 0.000039254
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000409895 -0.0000344176 0.0001018459
|
|
|
|
Norm of the Cartesian gradient ... 0.0064937467
|
|
RMS gradient ... 0.0009680306
|
|
MAX gradient ... 0.0022744713
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.502 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.020 sec ( 4.0%)
|
|
RI-J Coulomb gradient .... 0.138 sec ( 27.5%)
|
|
XC gradient .... 0.309 sec ( 61.5%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.014620595 Eh
|
|
Current gradient norm .... 0.006493747 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.200
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999698827
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000124319 0.009013249 0.016051455 0.025722032 0.026450218
|
|
Length of the computed step .... 0.024548264
|
|
The final length of the internal step .... 0.024548264
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0029990478
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0062341656 RMS(Int)= 1.0855001135
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000062197
|
|
Previously predicted energy change .... -0.000973649
|
|
Actually observed energy change .... -0.001053110
|
|
Ratio of predicted to observed change .... 1.081611979
|
|
New trust radius .... 0.300000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0010531100 0.0000050000 NO
|
|
RMS gradient 0.0007752712 0.0001000000 NO
|
|
MAX gradient 0.0029120288 0.0003000000 NO
|
|
RMS step 0.0029990478 0.0020000000 NO
|
|
MAX step 0.0122117543 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0016 Max(Angles) 0.70
|
|
Max(Dihed) 0.29 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(O 1,C 0) 1.2227 0.002487 -0.0011 1.2216
|
|
2. B(C 2,C 0) 1.4768 -0.000543 0.0004 1.4772
|
|
3. B(C 3,C 2) 1.4118 -0.000542 0.0000 1.4118
|
|
4. B(C 4,C 3) 1.3919 -0.000918 0.0010 1.3930
|
|
5. B(C 5,C 4) 1.4143 -0.000922 0.0004 1.4147
|
|
6. B(O 6,C 5) 1.3560 0.000893 -0.0005 1.3555
|
|
7. B(C 7,C 5) 1.4121 -0.000014 -0.0003 1.4118
|
|
8. B(C 8,C 7) 1.3933 -0.001243 0.0012 1.3945
|
|
9. B(C 8,C 2) 1.4107 -0.001247 0.0006 1.4113
|
|
10. B(H 9,C 0) 1.1347 0.000179 -0.0011 1.1336
|
|
11. B(H 10,C 3) 1.1005 -0.000370 0.0004 1.1008
|
|
12. B(H 11,C 4) 1.1026 -0.000403 0.0002 1.1028
|
|
13. B(H 12,O 6) 0.9777 0.001465 -0.0016 0.9761
|
|
14. B(H 13,C 7) 1.0992 -0.000287 0.0002 1.0994
|
|
15. B(H 14,C 8) 1.1013 -0.000742 0.0008 1.1021
|
|
16. A(O 1,C 0,C 2) 125.46 0.001446 -0.35 125.11
|
|
17. A(O 1,C 0,H 9) 121.71 0.001466 -0.29 121.42
|
|
18. A(C 2,C 0,H 9) 112.83 -0.002912 0.70 113.53
|
|
19. A(C 3,C 2,C 8) 119.18 0.000114 -0.00 119.17
|
|
20. A(C 0,C 2,C 8) 120.41 -0.000838 0.15 120.56
|
|
21. A(C 0,C 2,C 3) 120.42 0.000724 -0.15 120.27
|
|
22. A(C 4,C 3,H 10) 122.14 0.001211 -0.30 121.84
|
|
23. A(C 2,C 3,C 4) 120.54 0.000244 -0.04 120.49
|
|
24. A(C 2,C 3,H 10) 117.33 -0.001455 0.34 117.67
|
|
25. A(C 3,C 4,C 5) 119.97 0.000098 -0.04 119.93
|
|
26. A(C 5,C 4,H 11) 119.22 -0.000654 0.15 119.37
|
|
27. A(C 3,C 4,H 11) 120.81 0.000556 -0.11 120.70
|
|
28. A(O 6,C 5,C 7) 117.67 0.000342 0.00 117.67
|
|
29. A(C 4,C 5,C 7) 119.79 -0.000892 0.17 119.96
|
|
30. A(C 4,C 5,O 6) 122.54 0.000551 -0.18 122.37
|
|
31. A(C 5,O 6,H 12) 108.28 -0.001422 0.43 108.71
|
|
32. A(C 5,C 7,C 8) 119.79 0.001025 -0.20 119.59
|
|
33. A(C 8,C 7,H 13) 121.78 -0.000446 0.08 121.87
|
|
34. A(C 5,C 7,H 13) 118.43 -0.000579 0.12 118.55
|
|
35. A(C 7,C 8,H 14) 120.29 0.000979 -0.21 120.08
|
|
36. A(C 2,C 8,C 7) 120.74 -0.000588 0.11 120.85
|
|
37. A(C 2,C 8,H 14) 118.97 -0.000391 0.10 119.07
|
|
38. D(C 3,C 2,C 0,H 9) -179.70 0.000093 -0.23 -179.93
|
|
39. D(C 8,C 2,C 0,O 1) -179.80 -0.000062 0.10 -179.71
|
|
40. D(C 3,C 2,C 0,O 1) 0.14 -0.000085 0.15 0.29
|
|
41. D(C 8,C 2,C 0,H 9) 0.35 0.000117 -0.29 0.07
|
|
42. D(C 4,C 3,C 2,C 8) -0.10 -0.000021 0.05 -0.05
|
|
43. D(H 10,C 3,C 2,C 0) -0.05 -0.000006 0.01 -0.04
|
|
44. D(C 4,C 3,C 2,C 0) 179.95 0.000003 -0.00 179.95
|
|
45. D(H 10,C 3,C 2,C 8) 179.90 -0.000030 0.07 179.96
|
|
46. D(H 11,C 4,C 3,H 10) 0.10 0.000024 -0.07 0.03
|
|
47. D(C 5,C 4,C 3,H 10) 179.99 -0.000015 0.03 180.02
|
|
48. D(H 11,C 4,C 3,C 2) -179.90 0.000015 -0.06 -179.97
|
|
49. D(C 5,C 4,C 3,C 2) -0.01 -0.000024 0.04 0.02
|
|
50. D(C 7,C 5,C 4,C 3) 0.19 0.000069 -0.15 0.03
|
|
51. D(O 6,C 5,C 4,C 3) -179.82 0.000025 -0.10 -179.92
|
|
52. D(O 6,C 5,C 4,H 11) 0.07 -0.000012 0.00 0.07
|
|
53. D(C 7,C 5,C 4,H 11) -179.92 0.000032 -0.05 -179.98
|
|
54. D(H 12,O 6,C 5,C 7) 178.82 -0.000227 0.20 179.02
|
|
55. D(H 12,O 6,C 5,C 4) -1.17 -0.000184 0.14 -1.03
|
|
56. D(H 13,C 7,C 5,O 6) -0.36 -0.000072 0.19 -0.17
|
|
57. D(H 13,C 7,C 5,C 4) 179.63 -0.000114 0.28 179.91
|
|
58. D(C 8,C 7,C 5,O 6) 179.77 -0.000032 0.09 179.86
|
|
59. D(C 8,C 7,C 5,C 4) -0.24 -0.000074 0.17 -0.07
|
|
60. D(H 14,C 8,C 7,H 13) 0.20 0.000053 -0.13 0.07
|
|
61. D(H 14,C 8,C 7,C 5) -179.94 0.000011 -0.02 -179.96
|
|
62. D(C 2,C 8,C 7,H 13) -179.74 0.000072 -0.18 -179.93
|
|
63. D(C 2,C 8,C 7,C 5) 0.13 0.000031 -0.08 0.05
|
|
64. D(H 14,C 8,C 2,C 3) -179.89 0.000036 -0.09 -179.98
|
|
65. D(H 14,C 8,C 2,C 0) 0.05 0.000013 -0.03 0.02
|
|
66. D(C 7,C 8,C 2,C 3) 0.05 0.000018 -0.03 0.01
|
|
67. D(C 7,C 8,C 2,C 0) 179.99 -0.000005 0.02 180.02
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.876 %)
|
|
Internal coordinates : 0.000 s ( 0.969 %)
|
|
B/P matrices and projection : 0.001 s (27.422 %)
|
|
Hessian update/contruction : 0.000 s ( 8.718 %)
|
|
Making the step : 0.001 s (24.216 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.122 %)
|
|
Storing new data : 0.000 s ( 0.969 %)
|
|
Checking convergence : 0.000 s ( 1.614 %)
|
|
Final printing : 0.001 s (33.003 %)
|
|
Total time : 0.004 s
|
|
|
|
Time for energy+gradient : 4.062 s
|
|
Time for complete geometry iter : 4.653 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 8 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.620268 0.072461 -0.130816
|
|
O -3.332688 -0.919387 -0.098559
|
|
C -1.144831 0.060947 -0.059246
|
|
C -0.447244 -1.161620 0.049894
|
|
C 0.944039 -1.178099 0.116652
|
|
C 1.667145 0.037129 0.075697
|
|
O 3.020670 0.078468 0.135232
|
|
C 0.977825 1.264442 -0.032032
|
|
C -0.415033 1.268246 -0.098901
|
|
H -3.060646 1.113365 -0.217606
|
|
H -1.040997 -2.088119 0.079375
|
|
H 1.492366 -2.131140 0.201281
|
|
H 3.358227 -0.833224 0.223052
|
|
H 1.562806 2.194858 -0.060224
|
|
H -0.961370 2.221674 -0.183800
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.951589 0.136932 -0.247207
|
|
1 O 8.0000 0 15.999 -6.297867 -1.737390 -0.186250
|
|
2 C 6.0000 0 12.011 -2.163418 0.115172 -0.111958
|
|
3 C 6.0000 0 12.011 -0.845169 -2.195144 0.094287
|
|
4 C 6.0000 0 12.011 1.783975 -2.226284 0.220440
|
|
5 C 6.0000 0 12.011 3.150447 0.070163 0.143047
|
|
6 O 8.0000 0 15.999 5.708239 0.148283 0.255552
|
|
7 C 6.0000 0 12.011 1.847822 2.389449 -0.060531
|
|
8 C 6.0000 0 12.011 -0.784299 2.396638 -0.186895
|
|
9 H 1.0000 0 1.008 -5.783783 2.103955 -0.411217
|
|
10 H 1.0000 0 1.008 -1.967199 -3.945973 0.149996
|
|
11 H 1.0000 0 1.008 2.820164 -4.027271 0.380367
|
|
12 H 1.0000 0 1.008 6.346129 -1.574564 0.421507
|
|
13 H 1.0000 0 1.008 2.953275 4.147680 -0.113807
|
|
14 H 1.0000 0 1.008 -1.816727 4.198355 -0.347331
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.221615768071 0.00000000 0.00000000
|
|
C 1 2 0 1.477216273572 125.09037292 0.00000000
|
|
C 3 1 2 1.411810411414 120.26553600 0.29186597
|
|
C 4 3 1 1.392981087423 120.49444278 179.94866380
|
|
C 5 4 3 1.414686328955 119.93186118 0.02829942
|
|
O 6 5 4 1.355464608516 122.36680222 180.09301348
|
|
C 6 5 4 1.411759110767 119.96117135 0.03322000
|
|
C 8 6 5 1.394467769023 119.58651621 359.92842608
|
|
H 1 2 3 1.133554726895 121.40030529 180.24023608
|
|
H 4 3 1 1.100823014518 117.67060151 359.96047683
|
|
H 5 4 3 1.102775186831 120.69850370 180.03998646
|
|
H 7 6 5 0.976134505058 108.71022799 358.96517198
|
|
H 8 6 5 1.099395855671 118.54709521 179.89950815
|
|
H 9 8 6 1.102141809870 120.07855254 180.04146182
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.308519242534 0.00000000 0.00000000
|
|
C 1 2 0 2.791534197624 125.09037292 0.00000000
|
|
C 3 1 2 2.667935030591 120.26553600 0.29186597
|
|
C 4 3 1 2.632352764962 120.49444278 179.94866380
|
|
C 5 4 3 2.673369727127 119.93186118 0.02829942
|
|
O 6 5 4 2.561456894319 122.36680222 180.09301348
|
|
C 6 5 4 2.667838086417 119.96117135 0.03322000
|
|
C 8 6 5 2.635162186033 119.58651621 359.92842608
|
|
H 1 2 3 2.142107991643 121.40030529 180.24023608
|
|
H 4 3 1 2.080254019357 117.67060151 359.96047683
|
|
H 5 4 3 2.083943090395 120.69850370 180.03998646
|
|
H 7 6 5 1.844626884430 108.71022799 358.96517198
|
|
H 8 6 5 2.077557079986 118.54709521 179.89950815
|
|
H 9 8 6 2.082746181399 120.07855254 180.04146182
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2417
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6529
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 868 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.052846750425 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.821e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.000 sec
|
|
Total time needed ... 0.002 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 ... 73597
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4906
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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 0.6 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9993560881637222 0.00e+00 1.75e-04 9.18e-04 3.82e-03 0.700 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
2 -419.9993731105633969 -1.70e-05 5.09e-04 2.72e-03 2.91e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
3 -419.9994142245915327 -4.11e-05 1.01e-04 5.29e-04 1.18e-04 0.1
|
|
4 -419.9994133357920418 8.89e-07 6.16e-05 3.82e-04 2.53e-04 0.1
|
|
5 -419.9994147889846090 -1.45e-06 4.37e-05 3.89e-04 4.23e-05 0.1
|
|
6 -419.9994145898479019 1.99e-07 3.16e-05 3.41e-04 1.16e-04 0.1
|
|
7 -419.9994148431965186 -2.53e-07 1.41e-05 1.09e-04 1.87e-05 0.1
|
|
8 -419.9994148157577456 2.74e-08 8.91e-06 7.33e-05 3.88e-05 0.1
|
|
9 -419.9994148502253211 -3.45e-08 4.71e-06 2.81e-05 4.56e-06 0.1
|
|
10 -419.9994148505757039 -3.50e-10 2.83e-06 1.94e-05 7.70e-06 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 10 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.99941484938165 Eh -11428.76511 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 396.05284675042458 Eh 10777.14586 eV
|
|
Electronic Energy : -816.05226159980623 Eh -22205.91096 eV
|
|
One Electron Energy: -1355.30914614748303 Eh -36879.83680 eV
|
|
Two Electron Energy: 539.25688454767680 Eh 14673.92584 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.04490011935468 Eh -22749.93832 eV
|
|
Kinetic Energy : 416.04548526997297 Eh 11321.17321 eV
|
|
Virial Ratio : 2.00950359929238
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999989539870 electrons
|
|
N(Beta) : 31.999989539870 electrons
|
|
N(Total) : 63.999979079739 electrons
|
|
E(X) : -54.610578627445 Eh
|
|
E(C) : -2.145130527582 Eh
|
|
E(XC) : -56.755709155028 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 3.5038e-10 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.9387e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.8277e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.9080e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 7.6976e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3420e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015288046
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.014702895772
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000381020 0.000026168 -0.000019949
|
|
2 O : -0.000333797 -0.000096404 -0.000009461
|
|
3 C : -0.000212387 0.000011136 -0.000010846
|
|
4 C : -0.000058147 -0.000270110 0.000013878
|
|
5 C : 0.000199409 -0.000261114 0.000025520
|
|
6 C : 0.000271931 0.000001244 0.000012775
|
|
7 O : 0.000380739 -0.000015829 0.000019097
|
|
8 C : 0.000178713 0.000269997 -0.000008142
|
|
9 C : -0.000054080 0.000314956 -0.000022061
|
|
10 H : -0.000111475 0.000012630 -0.000006136
|
|
11 H : -0.000043117 -0.000111993 0.000004906
|
|
12 H : 0.000053246 -0.000110044 0.000009249
|
|
13 H : 0.000078079 -0.000000140 0.000003763
|
|
14 H : 0.000058987 0.000102446 -0.000003457
|
|
15 H : -0.000027082 0.000127057 -0.000009137
|
|
|
|
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 ... 0.0010019372
|
|
RMS gradient ... 0.0001493600
|
|
MAX gradient ... 0.0003810195
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : -0.000654937 -0.000025784 -0.000502283
|
|
2 O : 0.000158994 -0.000273232 0.000200016
|
|
3 C : -0.000095587 -0.000061381 0.000131188
|
|
4 C : 0.000883479 0.000035005 0.000024344
|
|
5 C : -0.000175379 0.000188441 -0.000075816
|
|
6 C : -0.000456409 -0.000014874 0.000024316
|
|
7 O : 0.000612181 0.000075468 -0.000262486
|
|
8 C : -0.000731195 -0.000788597 0.000047361
|
|
9 C : 0.000110599 0.000612429 0.000008055
|
|
10 H : 0.000934141 0.000130030 0.000173550
|
|
11 H : -0.000525138 0.000409012 -0.000033126
|
|
12 H : 0.000171641 0.000341385 -0.000006438
|
|
13 H : -0.000042609 -0.000190393 0.000218508
|
|
14 H : 0.000015856 -0.000072399 0.000047530
|
|
15 H : -0.000205637 -0.000365111 0.000005281
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000454774 -0.0000515224 0.0001149118
|
|
|
|
Norm of the Cartesian gradient ... 0.0023853674
|
|
RMS gradient ... 0.0003555896
|
|
MAX gradient ... 0.0009341406
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.553 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.024 sec ( 4.3%)
|
|
RI-J Coulomb gradient .... 0.142 sec ( 25.7%)
|
|
XC gradient .... 0.348 sec ( 63.0%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.014702896 Eh
|
|
Current gradient norm .... 0.002385367 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 .... 0.999638262
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000034846 0.008902631 0.016033806 0.025724063 0.026450536
|
|
Length of the computed step .... 0.026904826
|
|
The final length of the internal step .... 0.026904826
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0032869477
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0047865660 RMS(Int)= 1.8799063243
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000017436
|
|
Previously predicted energy change .... -0.000062197
|
|
Actually observed energy change .... -0.000082300
|
|
Ratio of predicted to observed change .... 1.323218596
|
|
New trust radius .... 0.300000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000823003 0.0000050000 NO
|
|
RMS gradient 0.0003037636 0.0001000000 NO
|
|
MAX gradient 0.0010758046 0.0003000000 NO
|
|
RMS step 0.0032869477 0.0020000000 NO
|
|
MAX step 0.0166326485 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0008 Max(Angles) 0.38
|
|
Max(Dihed) 0.95 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(O 1,C 0) 1.2216 0.000133 -0.0001 1.2215
|
|
2. B(C 2,C 0) 1.4772 -0.000433 0.0006 1.4778
|
|
3. B(C 3,C 2) 1.4118 -0.000352 0.0002 1.4120
|
|
4. B(C 4,C 3) 1.3930 -0.000199 0.0004 1.3934
|
|
5. B(C 5,C 4) 1.4147 -0.000512 0.0005 1.4152
|
|
6. B(O 6,C 5) 1.3555 0.000563 -0.0008 1.3547
|
|
7. B(C 7,C 5) 1.4118 -0.000157 0.0001 1.4118
|
|
8. B(C 8,C 7) 1.3945 -0.000406 0.0006 1.3951
|
|
9. B(C 8,C 2) 1.4113 -0.000491 0.0005 1.4118
|
|
10. B(H 9,C 0) 1.1336 -0.000255 0.0000 1.1336
|
|
11. B(H 10,C 3) 1.1008 -0.000062 0.0001 1.1009
|
|
12. B(H 11,C 4) 1.1028 -0.000210 0.0003 1.1030
|
|
13. B(H 12,O 6) 0.9761 0.000185 -0.0004 0.9758
|
|
14. B(H 13,C 7) 1.0994 -0.000054 0.0000 1.0994
|
|
15. B(H 14,C 8) 1.1021 -0.000214 0.0004 1.1026
|
|
16. A(O 1,C 0,C 2) 125.09 0.000190 -0.15 124.94
|
|
17. A(O 1,C 0,H 9) 121.40 0.000885 -0.26 121.14
|
|
18. A(C 2,C 0,H 9) 113.51 -0.001076 0.38 113.89
|
|
19. A(C 3,C 2,C 8) 119.17 0.000144 -0.02 119.15
|
|
20. A(C 0,C 2,C 8) 120.56 -0.000496 0.13 120.69
|
|
21. A(C 0,C 2,C 3) 120.27 0.000352 -0.10 120.16
|
|
22. A(C 4,C 3,H 10) 121.83 0.000652 -0.21 121.63
|
|
23. A(C 2,C 3,C 4) 120.49 0.000079 -0.02 120.47
|
|
24. A(C 2,C 3,H 10) 117.67 -0.000731 0.23 117.90
|
|
25. A(C 3,C 4,C 5) 119.93 -0.000080 -0.00 119.93
|
|
26. A(C 5,C 4,H 11) 119.37 -0.000291 0.11 119.47
|
|
27. A(C 3,C 4,H 11) 120.70 0.000370 -0.10 120.60
|
|
28. A(O 6,C 5,C 7) 117.67 0.000356 -0.06 117.62
|
|
29. A(C 4,C 5,C 7) 119.96 -0.000183 0.07 120.04
|
|
30. A(C 4,C 5,O 6) 122.37 -0.000172 -0.02 122.35
|
|
31. A(C 5,O 6,H 12) 108.71 -0.000192 0.16 108.87
|
|
32. A(C 5,C 7,C 8) 119.59 0.000372 -0.12 119.47
|
|
33. A(C 8,C 7,H 13) 121.87 -0.000127 0.04 121.91
|
|
34. A(C 5,C 7,H 13) 118.55 -0.000245 0.07 118.62
|
|
35. A(C 7,C 8,H 14) 120.08 0.000540 -0.16 119.92
|
|
36. A(C 2,C 8,C 7) 120.85 -0.000333 0.09 120.94
|
|
37. A(C 2,C 8,H 14) 119.07 -0.000207 0.07 119.14
|
|
38. D(C 3,C 2,C 0,H 9) -179.93 -0.000136 -0.01 -179.94
|
|
39. D(C 8,C 2,C 0,O 1) -179.71 0.000165 -0.13 -179.83
|
|
40. D(C 3,C 2,C 0,O 1) 0.29 0.000168 -0.12 0.17
|
|
41. D(C 8,C 2,C 0,H 9) 0.07 -0.000139 -0.02 0.05
|
|
42. D(C 4,C 3,C 2,C 8) -0.05 -0.000017 0.04 -0.01
|
|
43. D(H 10,C 3,C 2,C 0) -0.04 -0.000017 0.03 -0.01
|
|
44. D(C 4,C 3,C 2,C 0) 179.95 -0.000020 0.04 179.99
|
|
45. D(H 10,C 3,C 2,C 8) 179.96 -0.000014 0.04 180.00
|
|
46. D(H 11,C 4,C 3,H 10) 0.03 0.000003 -0.04 -0.01
|
|
47. D(C 5,C 4,C 3,H 10) -179.98 -0.000004 0.00 -179.98
|
|
48. D(H 11,C 4,C 3,C 2) -179.96 0.000006 -0.05 -180.01
|
|
49. D(C 5,C 4,C 3,C 2) 0.03 -0.000001 -0.01 0.02
|
|
50. D(C 7,C 5,C 4,C 3) 0.03 0.000018 -0.05 -0.02
|
|
51. D(O 6,C 5,C 4,C 3) -179.91 0.000014 -0.10 -180.01
|
|
52. D(O 6,C 5,C 4,H 11) 0.08 0.000007 -0.06 0.02
|
|
53. D(C 7,C 5,C 4,H 11) -179.98 0.000011 -0.01 -179.99
|
|
54. D(H 12,O 6,C 5,C 7) 179.02 -0.000178 0.91 179.93
|
|
55. D(H 12,O 6,C 5,C 4) -1.03 -0.000175 0.95 -0.08
|
|
56. D(H 13,C 7,C 5,O 6) -0.16 -0.000023 0.17 0.01
|
|
57. D(H 13,C 7,C 5,C 4) 179.90 -0.000026 0.12 180.02
|
|
58. D(C 8,C 7,C 5,O 6) 179.87 -0.000014 0.13 180.00
|
|
59. D(C 8,C 7,C 5,C 4) -0.07 -0.000017 0.07 0.00
|
|
60. D(H 14,C 8,C 7,H 13) 0.07 0.000019 -0.07 0.01
|
|
61. D(H 14,C 8,C 7,C 5) -179.96 0.000009 -0.02 -179.98
|
|
62. D(C 2,C 8,C 7,H 13) -179.92 0.000009 -0.08 -180.00
|
|
63. D(C 2,C 8,C 7,C 5) 0.05 -0.000001 -0.04 0.01
|
|
64. D(H 14,C 8,C 2,C 3) -179.98 0.000008 -0.04 -180.02
|
|
65. D(H 14,C 8,C 2,C 0) 0.02 0.000011 -0.03 -0.01
|
|
66. D(C 7,C 8,C 2,C 3) 0.01 0.000018 -0.02 -0.01
|
|
67. D(C 7,C 8,C 2,C 0) -179.99 0.000021 -0.02 -180.00
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.394 %)
|
|
Internal coordinates : 0.000 s ( 1.307 %)
|
|
B/P matrices and projection : 0.000 s (33.798 %)
|
|
Hessian update/contruction : 0.000 s (13.850 %)
|
|
Making the step : 0.000 s (29.878 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.613 %)
|
|
Storing new data : 0.000 s ( 1.655 %)
|
|
Checking convergence : 0.000 s ( 1.829 %)
|
|
Final printing : 0.000 s (13.589 %)
|
|
Total time : 0.001 s
|
|
|
|
Time for energy+gradient : 4.184 s
|
|
Time for complete geometry iter : 4.692 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 9 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.621108 0.072675 -0.130831
|
|
O -3.329959 -0.921651 -0.100320
|
|
C -1.145070 0.062543 -0.059128
|
|
C -0.448482 -1.160833 0.050216
|
|
C 0.943183 -1.177981 0.118015
|
|
C 1.667103 0.037380 0.077757
|
|
O 3.019729 0.077836 0.140346
|
|
C 0.980006 1.265868 -0.031423
|
|
C -0.413441 1.269277 -0.098814
|
|
H -3.069640 1.110115 -0.217718
|
|
H -1.039360 -2.089295 0.079467
|
|
H 1.489380 -2.132461 0.203635
|
|
H 3.359671 -0.833793 0.214334
|
|
H 1.565541 2.195943 -0.061022
|
|
H -0.957553 2.224379 -0.184513
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.953176 0.137335 -0.247235
|
|
1 O 8.0000 0 15.999 -6.292710 -1.741668 -0.189577
|
|
2 C 6.0000 0 12.011 -2.163869 0.118189 -0.111735
|
|
3 C 6.0000 0 12.011 -0.847508 -2.193657 0.094894
|
|
4 C 6.0000 0 12.011 1.782358 -2.226062 0.223015
|
|
5 C 6.0000 0 12.011 3.150369 0.070637 0.146940
|
|
6 O 8.0000 0 15.999 5.706460 0.147089 0.265215
|
|
7 C 6.0000 0 12.011 1.851943 2.392143 -0.059381
|
|
8 C 6.0000 0 12.011 -0.781290 2.398586 -0.186732
|
|
9 H 1.0000 0 1.008 -5.800779 2.097813 -0.411428
|
|
10 H 1.0000 0 1.008 -1.964107 -3.948194 0.150171
|
|
11 H 1.0000 0 1.008 2.814520 -4.029768 0.384814
|
|
12 H 1.0000 0 1.008 6.348858 -1.575640 0.405032
|
|
13 H 1.0000 0 1.008 2.958443 4.149731 -0.115315
|
|
14 H 1.0000 0 1.008 -1.809513 4.203468 -0.348678
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.221508742611 0.00000000 0.00000000
|
|
C 1 2 0 1.477813245739 124.94693860 0.00000000
|
|
C 3 1 2 1.412033756408 120.16070917 0.17321270
|
|
C 4 3 1 1.393421461590 120.47290185 179.98684076
|
|
C 5 4 3 1.415196985914 119.92960074 0.00000000
|
|
O 6 5 4 1.354676857751 122.35009658 179.98923736
|
|
C 6 5 4 1.411809403278 120.03489436 0.00000000
|
|
C 8 6 5 1.395079319361 119.47023227 0.00000000
|
|
H 1 2 3 1.133583695657 121.14965827 180.12562296
|
|
H 4 3 1 1.100923932934 117.90168519 0.00000000
|
|
H 5 4 3 1.103038494325 120.59564622 179.98916156
|
|
H 7 6 5 0.975757052609 108.87245699 359.91932564
|
|
H 8 6 5 1.099439629243 118.61990068 180.01855631
|
|
H 9 8 6 1.102552762333 119.92041084 180.02009924
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.308316993725 0.00000000 0.00000000
|
|
C 1 2 0 2.792662311528 124.94693860 0.00000000
|
|
C 3 1 2 2.668357091463 120.16070917 0.17321270
|
|
C 4 3 1 2.633184951534 120.47290185 179.98684076
|
|
C 5 4 3 2.674334728928 119.92960074 0.00000000
|
|
O 6 5 4 2.559968261110 122.35009658 179.98923736
|
|
C 6 5 4 2.667933125490 120.03489436 0.00000000
|
|
C 8 6 5 2.636317848689 119.47023227 0.00000000
|
|
H 1 2 3 2.142162734670 121.14965827 180.12562296
|
|
H 4 3 1 2.080444727524 117.90168519 0.00000000
|
|
H 5 4 3 2.084440669447 120.59564622 179.98916156
|
|
H 7 6 5 1.843913602674 108.87245699 359.91932564
|
|
H 8 6 5 2.077639800049 118.61990068 180.01855631
|
|
H 9 8 6 2.083522769007 119.92041084 180.02009924
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2416
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6526
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 867 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.017301686323 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.831e-04
|
|
Time for diagonalization ... 0.002 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 ... 0.004 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 ... 73597
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4906
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.4 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.2 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 -419.9993920450677365 0.00e+00 1.47e-04 1.90e-03 3.88e-03 0.700 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
2 -419.9994053026431970 -1.33e-05 4.24e-04 5.61e-03 2.81e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
3 -419.9994375894343079 -3.23e-05 6.58e-05 4.76e-04 1.03e-04 0.1
|
|
4 -419.9994376513389511 -6.19e-08 4.10e-05 2.40e-04 1.34e-04 0.1
|
|
5 -419.9994378672002426 -2.16e-07 3.41e-05 2.37e-04 6.76e-05 0.1
|
|
6 -419.9994378801303014 -1.29e-08 2.54e-05 2.59e-04 7.40e-05 0.1
|
|
7 -419.9994379325249270 -5.24e-08 1.83e-05 1.20e-04 4.10e-05 0.1
|
|
8 -419.9994379594878069 -2.70e-08 8.50e-06 6.83e-05 1.86e-05 0.1
|
|
9 -419.9994379627677858 -3.28e-09 7.16e-06 4.30e-05 1.49e-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 : -419.99943797054192 Eh -11428.76573 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 396.01730168632292 Eh 10776.17863 eV
|
|
Electronic Energy : -816.01673965686484 Eh -22204.94436 eV
|
|
One Electron Energy: -1355.24430579796194 Eh -36878.07241 eV
|
|
Two Electron Energy: 539.22756614109710 Eh 14673.12804 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.04008840851156 Eh -22749.80738 eV
|
|
Kinetic Energy : 416.04065043796959 Eh 11321.04165 eV
|
|
Virial Ratio : 2.00951538636526
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999990909488 electrons
|
|
N(Beta) : 31.999990909488 electrons
|
|
N(Total) : 63.999981818975 electrons
|
|
E(X) : -54.609577741396 Eh
|
|
E(C) : -2.145048968605 Eh
|
|
E(XC) : -56.754626710001 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 3.2800e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.3044e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 7.1643e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.8140e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.4941e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.5080e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.1 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015284600
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.014722570362
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000381220 0.000026093 -0.000020017
|
|
2 O : -0.000333440 -0.000096564 -0.000009722
|
|
3 C : -0.000212660 0.000011239 -0.000010961
|
|
4 C : -0.000058792 -0.000269972 0.000013826
|
|
5 C : 0.000199338 -0.000261231 0.000025709
|
|
6 C : 0.000271810 0.000001318 0.000012994
|
|
7 O : 0.000380787 -0.000015769 0.000019335
|
|
8 C : 0.000178798 0.000270333 -0.000008164
|
|
9 C : -0.000053456 0.000315228 -0.000022206
|
|
10 H : -0.000111366 0.000012357 -0.000006132
|
|
11 H : -0.000043034 -0.000111978 0.000004875
|
|
12 H : 0.000053099 -0.000110153 0.000009371
|
|
13 H : 0.000078066 -0.000000400 0.000003795
|
|
14 H : 0.000058963 0.000102330 -0.000003504
|
|
15 H : -0.000026893 0.000127170 -0.000009200
|
|
|
|
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 ... 0.0010021265
|
|
RMS gradient ... 0.0001493882
|
|
MAX gradient ... 0.0003812199
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : -0.000570232 0.000046697 -0.000269541
|
|
2 O : 0.000360403 0.000130292 0.000092491
|
|
3 C : 0.000003869 -0.000386823 0.000097858
|
|
4 C : 0.000195888 0.000022986 0.000013460
|
|
5 C : 0.000153059 -0.000132543 -0.000017435
|
|
6 C : -0.000240890 0.000396568 -0.000017770
|
|
7 O : -0.000107993 -0.000350682 -0.000002450
|
|
8 C : 0.000107886 -0.000161839 0.000021692
|
|
9 C : 0.000059471 0.000213149 -0.000001905
|
|
10 H : 0.000211611 -0.000051301 0.000087811
|
|
11 H : -0.000240477 0.000091940 -0.000012750
|
|
12 H : 0.000089477 0.000056733 0.000008513
|
|
13 H : 0.000059803 0.000149469 0.000012653
|
|
14 H : 0.000055107 0.000006558 -0.000007606
|
|
15 H : -0.000136982 -0.000031205 -0.000005020
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000459892 -0.0000567899 0.0001302841
|
|
|
|
Norm of the Cartesian gradient ... 0.0011892837
|
|
RMS gradient ... 0.0001772879
|
|
MAX gradient ... 0.0005702324
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.549 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.020 sec ( 3.7%)
|
|
RI-J Coulomb gradient .... 0.143 sec ( 26.0%)
|
|
XC gradient .... 0.349 sec ( 63.6%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.014722570 Eh
|
|
Current gradient norm .... 0.001189284 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 .... 0.999991647
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000002670 0.009022244 0.016030086 0.025725136 0.026451264
|
|
Length of the computed step .... 0.004087230
|
|
The final length of the internal step .... 0.004087230
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0004993346
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0008625960 RMS(Int)= 1.0855450545
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000001335
|
|
Previously predicted energy change .... -0.000017436
|
|
Actually observed energy change .... -0.000019675
|
|
Ratio of predicted to observed change .... 1.128400788
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000196746 0.0000050000 NO
|
|
RMS gradient 0.0001080625 0.0001000000 NO
|
|
MAX gradient 0.0003145700 0.0003000000 NO
|
|
RMS step 0.0004993346 0.0020000000 YES
|
|
MAX step 0.0013817459 0.0040000000 YES
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0002 Max(Angles) 0.08
|
|
Max(Dihed) 0.07 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(O 1,C 0) 1.2215 -0.000315 0.0002 1.2217
|
|
2. B(C 2,C 0) 1.4778 0.000003 0.0001 1.4779
|
|
3. B(C 3,C 2) 1.4120 -0.000093 0.0001 1.4121
|
|
4. B(C 4,C 3) 1.3934 0.000071 -0.0000 1.3934
|
|
5. B(C 5,C 4) 1.4152 -0.000015 0.0001 1.4153
|
|
6. B(O 6,C 5) 1.3547 -0.000054 0.0000 1.3547
|
|
7. B(C 7,C 5) 1.4118 -0.000152 0.0001 1.4120
|
|
8. B(C 8,C 7) 1.3951 0.000045 0.0000 1.3951
|
|
9. B(C 8,C 2) 1.4118 0.000097 -0.0000 1.4117
|
|
10. B(H 9,C 0) 1.1336 -0.000136 0.0002 1.1338
|
|
11. B(H 10,C 3) 1.1009 0.000051 -0.0001 1.1009
|
|
12. B(H 11,C 4) 1.1030 -0.000004 0.0000 1.1031
|
|
13. B(H 12,O 6) 0.9758 -0.000116 0.0001 0.9758
|
|
14. B(H 13,C 7) 1.0994 0.000035 -0.0000 1.0994
|
|
15. B(H 14,C 8) 1.1026 0.000041 -0.0000 1.1025
|
|
16. A(O 1,C 0,C 2) 124.95 -0.000217 0.01 124.96
|
|
17. A(O 1,C 0,H 9) 121.15 0.000298 -0.08 121.07
|
|
18. A(C 2,C 0,H 9) 113.90 -0.000081 0.06 113.97
|
|
19. A(C 3,C 2,C 8) 119.15 0.000093 -0.02 119.13
|
|
20. A(C 0,C 2,C 8) 120.69 -0.000172 0.04 120.73
|
|
21. A(C 0,C 2,C 3) 120.16 0.000079 -0.02 120.14
|
|
22. A(C 4,C 3,H 10) 121.63 0.000276 -0.07 121.55
|
|
23. A(C 2,C 3,C 4) 120.47 -0.000022 -0.00 120.47
|
|
24. A(C 2,C 3,H 10) 117.90 -0.000254 0.07 117.98
|
|
25. A(C 3,C 4,C 5) 119.93 -0.000114 0.02 119.95
|
|
26. A(C 5,C 4,H 11) 119.47 -0.000051 0.02 119.50
|
|
27. A(C 3,C 4,H 11) 120.60 0.000166 -0.04 120.56
|
|
28. A(O 6,C 5,C 7) 117.62 0.000073 -0.01 117.60
|
|
29. A(C 4,C 5,C 7) 120.03 0.000181 -0.02 120.02
|
|
30. A(C 4,C 5,O 6) 122.35 -0.000254 0.03 122.38
|
|
31. A(C 5,O 6,H 12) 108.87 0.000198 -0.01 108.86
|
|
32. A(C 5,C 7,C 8) 119.47 -0.000055 -0.00 119.47
|
|
33. A(C 8,C 7,H 13) 121.91 0.000074 -0.01 121.90
|
|
34. A(C 5,C 7,H 13) 118.62 -0.000019 0.01 118.63
|
|
35. A(C 7,C 8,H 14) 119.92 0.000180 -0.05 119.87
|
|
36. A(C 2,C 8,C 7) 120.94 -0.000083 0.02 120.96
|
|
37. A(C 2,C 8,H 14) 119.14 -0.000097 0.03 119.16
|
|
38. D(C 3,C 2,C 0,H 9) -179.94 -0.000073 0.05 -179.90
|
|
39. D(C 8,C 2,C 0,O 1) -179.83 0.000078 -0.07 -179.90
|
|
40. D(C 3,C 2,C 0,O 1) 0.17 0.000082 -0.07 0.10
|
|
41. D(C 8,C 2,C 0,H 9) 0.05 -0.000078 0.05 0.10
|
|
42. D(C 4,C 3,C 2,C 8) -0.01 -0.000004 0.01 0.00
|
|
43. D(H 10,C 3,C 2,C 0) -0.01 -0.000006 0.01 0.00
|
|
44. D(C 4,C 3,C 2,C 0) 179.99 -0.000008 0.01 180.00
|
|
45. D(H 10,C 3,C 2,C 8) 180.00 -0.000002 0.01 180.00
|
|
46. D(H 11,C 4,C 3,H 10) -0.01 -0.000003 0.00 -0.01
|
|
47. D(C 5,C 4,C 3,H 10) -179.98 0.000002 -0.01 -179.99
|
|
48. D(H 11,C 4,C 3,C 2) 179.99 -0.000001 0.00 179.99
|
|
49. D(C 5,C 4,C 3,C 2) 0.02 0.000005 -0.01 0.01
|
|
50. D(C 7,C 5,C 4,C 3) -0.02 -0.000004 0.00 -0.02
|
|
51. D(O 6,C 5,C 4,C 3) 179.99 -0.000002 -0.00 179.99
|
|
52. D(O 6,C 5,C 4,H 11) 0.02 0.000004 -0.01 0.01
|
|
53. D(C 7,C 5,C 4,H 11) -179.99 0.000001 -0.01 -180.00
|
|
54. D(H 12,O 6,C 5,C 7) 179.93 -0.000013 0.05 179.98
|
|
55. D(H 12,O 6,C 5,C 4) -0.08 -0.000016 0.06 -0.02
|
|
56. D(H 13,C 7,C 5,O 6) 0.01 0.000004 0.01 0.02
|
|
57. D(H 13,C 7,C 5,C 4) -179.98 0.000006 0.00 -179.98
|
|
58. D(C 8,C 7,C 5,O 6) 179.99 0.000001 0.01 180.00
|
|
59. D(C 8,C 7,C 5,C 4) 0.00 0.000003 0.00 0.01
|
|
60. D(H 14,C 8,C 7,H 13) 0.00 -0.000002 -0.00 0.00
|
|
61. D(H 14,C 8,C 7,C 5) -179.98 0.000001 -0.00 -179.98
|
|
62. D(C 2,C 8,C 7,H 13) 180.00 -0.000005 -0.00 179.99
|
|
63. D(C 2,C 8,C 7,C 5) 0.01 -0.000002 -0.00 0.01
|
|
64. D(H 14,C 8,C 2,C 3) 179.98 -0.000001 -0.00 179.98
|
|
65. D(H 14,C 8,C 2,C 0) -0.01 0.000004 -0.01 -0.02
|
|
66. D(C 7,C 8,C 2,C 3) -0.01 0.000002 -0.00 -0.01
|
|
67. D(C 7,C 8,C 2,C 0) 180.00 0.000007 -0.01 179.99
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.104 %)
|
|
Internal coordinates : 0.000 s ( 1.165 %)
|
|
B/P matrices and projection : 0.001 s (33.231 %)
|
|
Hessian update/contruction : 0.000 s (12.569 %)
|
|
Making the step : 0.000 s (28.755 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.636 %)
|
|
Storing new data : 0.000 s ( 1.594 %)
|
|
Checking convergence : 0.000 s ( 2.146 %)
|
|
Final printing : 0.000 s (16.616 %)
|
|
Total time : 0.002 s
|
|
|
|
Time for energy+gradient : 3.969 s
|
|
Time for complete geometry iter : 4.485 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 10 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.621339 0.072628 -0.130374
|
|
O -3.330169 -0.921937 -0.100937
|
|
C -1.145230 0.062946 -0.058953
|
|
C -0.448692 -1.160588 0.050360
|
|
C 0.942964 -1.177852 0.118188
|
|
C 1.667397 0.037282 0.077861
|
|
O 3.020023 0.077965 0.140512
|
|
C 0.980336 1.265946 -0.031399
|
|
C -0.413158 1.269370 -0.098697
|
|
H -3.071397 1.109548 -0.218131
|
|
H -1.038427 -2.089702 0.079654
|
|
H 1.488451 -2.132780 0.203740
|
|
H 3.359969 -0.833811 0.213690
|
|
H 1.565730 2.196055 -0.061133
|
|
H -0.956459 2.224930 -0.184381
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.953613 0.137248 -0.246371
|
|
1 O 8.0000 0 15.999 -6.293108 -1.742208 -0.190742
|
|
2 C 6.0000 0 12.011 -2.164170 0.118951 -0.111405
|
|
3 C 6.0000 0 12.011 -0.847905 -2.193193 0.095167
|
|
4 C 6.0000 0 12.011 1.781944 -2.225818 0.223343
|
|
5 C 6.0000 0 12.011 3.150923 0.070452 0.147135
|
|
6 O 8.0000 0 15.999 5.707016 0.147333 0.265530
|
|
7 C 6.0000 0 12.011 1.852566 2.392292 -0.059336
|
|
8 C 6.0000 0 12.011 -0.780755 2.398762 -0.186510
|
|
9 H 1.0000 0 1.008 -5.804099 2.096742 -0.412208
|
|
10 H 1.0000 0 1.008 -1.962343 -3.948965 0.150524
|
|
11 H 1.0000 0 1.008 2.812764 -4.030370 0.385012
|
|
12 H 1.0000 0 1.008 6.349421 -1.575675 0.403816
|
|
13 H 1.0000 0 1.008 2.958801 4.149943 -0.115525
|
|
14 H 1.0000 0 1.008 -1.807445 4.204508 -0.348429
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.221665556285 0.00000000 0.00000000
|
|
C 1 2 0 1.477868011460 124.96164250 0.00000000
|
|
C 3 1 2 1.412143326601 120.13763224 0.10002008
|
|
C 4 3 1 1.393414801143 120.47280036 179.99947034
|
|
C 5 4 3 1.415266647968 119.94701796 0.00000000
|
|
O 6 5 4 1.354687308647 122.38179074 179.98619061
|
|
C 6 5 4 1.411951563234 120.01737723 0.00000000
|
|
C 8 6 5 1.395121731930 119.46580844 0.00000000
|
|
H 1 2 3 1.133779702399 121.07116742 179.99816376
|
|
H 4 3 1 1.100863303062 117.97509715 0.00000000
|
|
H 5 4 3 1.103069096183 120.55694939 179.99116615
|
|
H 7 6 5 0.975835303066 108.85910776 0.00000000
|
|
H 8 6 5 1.099396358832 118.63230793 180.02104200
|
|
H 9 8 6 1.102547773558 119.87234778 180.01667033
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.308613328623 0.00000000 0.00000000
|
|
C 1 2 0 2.792765803742 124.96164250 0.00000000
|
|
C 3 1 2 2.668564149120 120.13763224 0.10002008
|
|
C 4 3 1 2.633172365113 120.47280036 179.99947034
|
|
C 5 4 3 2.674466371132 119.94701796 0.00000000
|
|
O 6 5 4 2.559988010442 122.38179074 179.98619061
|
|
C 6 5 4 2.668201768874 120.01737723 0.00000000
|
|
C 8 6 5 2.636397996830 119.46580844 0.00000000
|
|
H 1 2 3 2.142533133733 121.07116742 179.99816376
|
|
H 4 3 1 2.080330153671 117.97509715 0.00000000
|
|
H 5 4 3 2.084498498578 120.55694939 179.99116615
|
|
H 7 6 5 1.844061474606 108.85910776 0.00000000
|
|
H 8 6 5 2.077558030822 118.63230793 180.02104200
|
|
H 9 8 6 2.083513341590 119.87234778 180.01667033
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2416
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6526
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 867 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.991943401418 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.831e-04
|
|
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73597
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4906
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.4 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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: 9.2 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 -419.9994399127529618 0.00e+00 9.07e-05 5.85e-04 4.17e-05 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -419.9994408899128189 -9.77e-07 3.39e-05 2.67e-04 3.81e-05 0.1
|
|
3 -419.9994408196179734 7.03e-08 2.89e-05 3.76e-04 1.29e-04 0.1
|
|
4 -419.9994409572577183 -1.38e-07 1.65e-05 1.04e-04 2.71e-05 0.1
|
|
5 -419.9994409560155759 1.24e-09 7.80e-06 5.89e-05 2.42e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 5 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.99944097193799 Eh -11428.76582 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 395.99194340141781 Eh 10775.48860 eV
|
|
Electronic Energy : -815.99138437335580 Eh -22204.25441 eV
|
|
One Electron Energy: -1355.19410045189375 Eh -36876.70625 eV
|
|
Two Electron Energy: 539.20271607853795 Eh 14672.45184 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.03826931043113 Eh -22749.75788 eV
|
|
Kinetic Energy : 416.03882833849315 Eh 11320.99207 eV
|
|
Virial Ratio : 2.00951981489147
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999991179621 electrons
|
|
N(Beta) : 31.999991179621 electrons
|
|
N(Total) : 63.999982359242 electrons
|
|
E(X) : -54.609167173518 Eh
|
|
E(C) : -2.145015623927 Eh
|
|
E(XC) : -56.754182797444 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.2421e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 5.8853e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 7.8032e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.8611e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.4247e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.9858e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 0 sec
|
|
Finished LeanSCF after 0.9 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015283378
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.014724349484
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* 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 ( 0.1 sec)
|
|
XC gradient ... done ( 0.4 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 C : -0.000381279 0.000026068 -0.000019960
|
|
2 O : -0.000333416 -0.000096508 -0.000009821
|
|
3 C : -0.000212670 0.000011297 -0.000010936
|
|
4 C : -0.000058817 -0.000269903 0.000013858
|
|
5 C : 0.000199231 -0.000261235 0.000025723
|
|
6 C : 0.000271823 0.000001309 0.000012989
|
|
7 O : 0.000380787 -0.000015768 0.000019319
|
|
8 C : 0.000178751 0.000270329 -0.000008184
|
|
9 C : -0.000053339 0.000315216 -0.000022182
|
|
10 H : -0.000111340 0.000012292 -0.000006142
|
|
11 H : -0.000042946 -0.000112026 0.000004883
|
|
12 H : 0.000053042 -0.000110203 0.000009377
|
|
13 H : 0.000078067 -0.000000382 0.000003788
|
|
14 H : 0.000058953 0.000102319 -0.000003515
|
|
15 H : -0.000026845 0.000127196 -0.000009197
|
|
|
|
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 ... 0.0010020850
|
|
RMS gradient ... 0.0001493820
|
|
MAX gradient ... 0.0003812792
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 C : -0.000253491 0.000054812 0.000001817
|
|
2 O : 0.000133540 0.000033963 -0.000015647
|
|
3 C : 0.000055229 -0.000208269 0.000020649
|
|
4 C : 0.000091425 -0.000043325 0.000009968
|
|
5 C : 0.000045093 -0.000131699 -0.000000950
|
|
6 C : -0.000125056 0.000251249 -0.000015968
|
|
7 O : -0.000088139 -0.000194096 0.000009413
|
|
8 C : 0.000139029 0.000024025 0.000012170
|
|
9 C : 0.000030942 0.000087498 -0.000005475
|
|
10 H : 0.000016570 -0.000011247 -0.000002053
|
|
11 H : -0.000116647 0.000043559 -0.000008238
|
|
12 H : 0.000052094 0.000013914 0.000005203
|
|
13 H : 0.000058819 0.000086144 0.000002214
|
|
14 H : 0.000033294 -0.000004867 -0.000008405
|
|
15 H : -0.000072703 -0.000001661 -0.000004697
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000142428 -0.0000705749 0.0001336915
|
|
|
|
Norm of the Cartesian gradient ... 0.0005938196
|
|
RMS gradient ... 0.0000885214
|
|
MAX gradient ... 0.0002534915
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.583 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.020 sec ( 3.5%)
|
|
RI-J Coulomb gradient .... 0.142 sec ( 24.3%)
|
|
XC gradient .... 0.387 sec ( 66.4%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15
|
|
Number of internal coordinates .... 67
|
|
Current Energy .... -420.014724349 Eh
|
|
Current gradient norm .... 0.000593820 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 .... 0.999996248
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000000903 0.008980348 0.016106470 0.025695319 0.026451042
|
|
Length of the computed step .... 0.002739486
|
|
The final length of the internal step .... 0.002739486
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0003346815
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0005196949 RMS(Int)= 1.5351495490
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000000452
|
|
Previously predicted energy change .... -0.000001335
|
|
Actually observed energy change .... -0.000001779
|
|
Ratio of predicted to observed change .... 1.332840165
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000017791 0.0000050000 YES
|
|
RMS gradient 0.0000566800 0.0001000000 YES
|
|
MAX gradient 0.0001545641 0.0003000000 YES
|
|
RMS step 0.0003346815 0.0020000000 YES
|
|
MAX step 0.0008589960 0.0040000000 YES
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0001 Max(Angles) 0.05
|
|
Max(Dihed) 0.05 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(O 1,C 0) 1.2217 -0.000107 0.0001 1.2217
|
|
2. B(C 2,C 0) 1.4779 0.000104 -0.0001 1.4777
|
|
3. B(C 3,C 2) 1.4121 -0.000003 0.0000 1.4122
|
|
4. B(C 4,C 3) 1.3934 0.000039 -0.0000 1.3934
|
|
5. B(C 5,C 4) 1.4153 0.000082 -0.0001 1.4152
|
|
6. B(O 6,C 5) 1.3547 -0.000033 0.0000 1.3547
|
|
7. B(C 7,C 5) 1.4120 -0.000056 0.0001 1.4121
|
|
8. B(C 8,C 7) 1.3951 0.000075 -0.0001 1.3951
|
|
9. B(C 8,C 2) 1.4117 0.000115 -0.0001 1.4116
|
|
10. B(H 9,C 0) 1.1338 -0.000015 0.0001 1.1339
|
|
11. B(H 10,C 3) 1.1009 0.000026 -0.0000 1.1008
|
|
12. B(H 11,C 4) 1.1031 0.000014 0.0000 1.1031
|
|
13. B(H 12,O 6) 0.9758 -0.000058 0.0001 0.9759
|
|
14. B(H 13,C 7) 1.0994 0.000014 -0.0000 1.0994
|
|
15. B(H 14,C 8) 1.1025 0.000035 -0.0000 1.1025
|
|
16. A(O 1,C 0,C 2) 124.96 -0.000123 0.03 124.99
|
|
17. A(O 1,C 0,H 9) 121.07 0.000075 -0.03 121.04
|
|
18. A(C 2,C 0,H 9) 113.97 0.000048 0.01 113.98
|
|
19. A(C 3,C 2,C 8) 119.13 0.000054 -0.01 119.12
|
|
20. A(C 0,C 2,C 8) 120.73 -0.000059 0.02 120.75
|
|
21. A(C 0,C 2,C 3) 120.14 0.000005 -0.01 120.13
|
|
22. A(C 4,C 3,H 10) 121.55 0.000142 -0.05 121.50
|
|
23. A(C 2,C 3,C 4) 120.47 -0.000026 0.00 120.48
|
|
24. A(C 2,C 3,H 10) 117.98 -0.000116 0.04 118.02
|
|
25. A(C 3,C 4,C 5) 119.95 -0.000061 0.02 119.96
|
|
26. A(C 5,C 4,H 11) 119.50 -0.000022 0.01 119.51
|
|
27. A(C 3,C 4,H 11) 120.56 0.000083 -0.03 120.53
|
|
28. A(O 6,C 5,C 7) 117.60 0.000001 -0.01 117.60
|
|
29. A(C 4,C 5,C 7) 120.02 0.000132 -0.03 119.99
|
|
30. A(C 4,C 5,O 6) 122.38 -0.000133 0.03 122.42
|
|
31. A(C 5,O 6,H 12) 108.86 0.000155 -0.04 108.82
|
|
32. A(C 5,C 7,C 8) 119.47 -0.000082 0.01 119.48
|
|
33. A(C 8,C 7,H 13) 121.90 0.000075 -0.02 121.89
|
|
34. A(C 5,C 7,H 13) 118.63 0.000008 0.00 118.64
|
|
35. A(C 7,C 8,H 14) 119.87 0.000073 -0.03 119.84
|
|
36. A(C 2,C 8,C 7) 120.96 -0.000016 0.01 120.97
|
|
37. A(C 2,C 8,H 14) 119.16 -0.000057 0.02 119.18
|
|
38. D(C 3,C 2,C 0,H 9) -179.90 0.000004 0.03 -179.87
|
|
39. D(C 8,C 2,C 0,O 1) -179.90 -0.000019 0.04 -179.86
|
|
40. D(C 3,C 2,C 0,O 1) 0.10 -0.000014 0.02 0.12
|
|
41. D(C 8,C 2,C 0,H 9) 0.10 -0.000001 0.05 0.15
|
|
42. D(C 4,C 3,C 2,C 8) 0.00 0.000001 -0.00 0.00
|
|
43. D(H 10,C 3,C 2,C 0) 0.00 -0.000004 0.02 0.02
|
|
44. D(C 4,C 3,C 2,C 0) 180.00 -0.000004 0.02 180.02
|
|
45. D(H 10,C 3,C 2,C 8) -180.00 0.000001 -0.00 -180.00
|
|
46. D(H 11,C 4,C 3,H 10) -0.01 -0.000002 0.01 -0.01
|
|
47. D(C 5,C 4,C 3,H 10) -179.99 -0.000000 0.00 -179.99
|
|
48. D(H 11,C 4,C 3,C 2) 179.99 -0.000002 0.01 180.00
|
|
49. D(C 5,C 4,C 3,C 2) 0.01 -0.000000 -0.00 0.01
|
|
50. D(C 7,C 5,C 4,C 3) -0.02 -0.000002 0.00 -0.01
|
|
51. D(O 6,C 5,C 4,C 3) 179.99 -0.000000 0.00 179.99
|
|
52. D(O 6,C 5,C 4,H 11) 0.01 0.000001 -0.01 0.00
|
|
53. D(C 7,C 5,C 4,H 11) -180.00 -0.000000 -0.00 -180.00
|
|
54. D(H 12,O 6,C 5,C 7) 179.98 -0.000001 0.04 180.02
|
|
55. D(H 12,O 6,C 5,C 4) -0.02 -0.000003 0.04 0.02
|
|
56. D(H 13,C 7,C 5,O 6) 0.02 0.000005 -0.01 0.01
|
|
57. D(H 13,C 7,C 5,C 4) -179.98 0.000007 -0.02 -179.99
|
|
58. D(C 8,C 7,C 5,O 6) -180.00 0.000002 -0.00 -180.00
|
|
59. D(C 8,C 7,C 5,C 4) 0.01 0.000003 -0.01 0.00
|
|
60. D(H 14,C 8,C 7,H 13) 0.00 -0.000002 0.00 0.01
|
|
61. D(H 14,C 8,C 7,C 5) -179.98 0.000001 -0.01 -179.99
|
|
62. D(C 2,C 8,C 7,H 13) 179.99 -0.000006 0.02 180.01
|
|
63. D(C 2,C 8,C 7,C 5) 0.01 -0.000002 0.01 0.01
|
|
64. D(H 14,C 8,C 2,C 3) 179.98 -0.000003 0.01 179.99
|
|
65. D(H 14,C 8,C 2,C 0) -0.02 0.000002 -0.01 -0.03
|
|
66. D(C 7,C 8,C 2,C 3) -0.01 0.000001 -0.00 -0.02
|
|
67. D(C 7,C 8,C 2,C 0) 179.99 0.000005 -0.02 179.97
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.469 %)
|
|
Internal coordinates : 0.000 s ( 0.438 %)
|
|
B/P matrices and projection : 0.000 s (10.923 %)
|
|
Hessian update/contruction : 0.002 s (68.920 %)
|
|
Making the step : 0.000 s (11.330 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.221 %)
|
|
Storing new data : 0.000 s ( 0.720 %)
|
|
Checking convergence : 0.000 s ( 0.595 %)
|
|
Final printing : 0.000 s ( 5.321 %)
|
|
Total time : 0.003 s
|
|
*******************************************************
|
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
|
*** (AFTER 10 CYCLES) ***
|
|
*******************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C -2.621354 0.072548 -0.130339
|
|
O -3.330573 -0.921822 -0.100239
|
|
C -1.145361 0.063104 -0.059157
|
|
C -0.448733 -1.160426 0.050246
|
|
C 0.942877 -1.177710 0.118213
|
|
C 1.667649 0.037161 0.077968
|
|
O 3.020274 0.078227 0.140731
|
|
C 0.980321 1.265797 -0.031320
|
|
C -0.413100 1.269294 -0.098814
|
|
H -3.071741 1.109373 -0.218711
|
|
H -1.037662 -2.089994 0.079569
|
|
H 1.487884 -2.132916 0.203743
|
|
H 3.359902 -0.833798 0.213294
|
|
H 1.565475 2.196039 -0.060772
|
|
H -0.955859 2.225123 -0.184410
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 -4.953641 0.137095 -0.246304
|
|
1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189425
|
|
2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111790
|
|
3 C 6.0000 0 12.011 -0.847983 -2.192888 0.094950
|
|
4 C 6.0000 0 12.011 1.781779 -2.225548 0.223389
|
|
5 C 6.0000 0 12.011 3.151400 0.070224 0.147338
|
|
6 O 8.0000 0 15.999 5.707491 0.147827 0.265943
|
|
7 C 6.0000 0 12.011 1.852538 2.392010 -0.059185
|
|
8 C 6.0000 0 12.011 -0.780646 2.398619 -0.186732
|
|
9 H 1.0000 0 1.008 -5.804749 2.096412 -0.413305
|
|
10 H 1.0000 0 1.008 -1.960896 -3.949516 0.150363
|
|
11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018
|
|
12 H 1.0000 0 1.008 6.349295 -1.575651 0.403068
|
|
13 H 1.0000 0 1.008 2.958319 4.149913 -0.114843
|
|
14 H 1.0000 0 1.008 -1.806311 4.204873 -0.348484
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 1.221748027378 0.00000000 0.00000000
|
|
C 1 2 0 1.477738338919 124.98918127 0.00000000
|
|
C 3 1 2 1.412191469846 120.13118071 0.12476046
|
|
C 4 3 1 1.393376160180 120.47724098 180.01587855
|
|
C 5 4 3 1.415211861965 119.96332724 0.00000000
|
|
O 6 5 4 1.354703326761 122.41508463 179.98619375
|
|
C 6 5 4 1.412059089533 119.98989197 0.00000000
|
|
C 8 6 5 1.395059252442 119.47935685 0.00000000
|
|
H 1 2 3 1.133872035143 121.03566558 179.99442949
|
|
H 4 3 1 1.100814289839 118.01987040 0.00000000
|
|
H 5 4 3 1.103071941749 120.52925909 179.99611879
|
|
H 7 6 5 0.975911113067 108.81980216 0.00000000
|
|
H 8 6 5 1.099373892063 118.63545317 180.00560575
|
|
H 9 8 6 1.102507113694 119.84438962 180.01109721
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
O 1 0 0 2.308769176404 0.00000000 0.00000000
|
|
C 1 2 0 2.792520758153 124.98918127 0.00000000
|
|
C 3 1 2 2.668655126669 120.13118071 0.12476046
|
|
C 4 3 1 2.633099344274 120.47724098 180.01587855
|
|
C 5 4 3 2.674362840591 119.96332724 0.00000000
|
|
O 6 5 4 2.560018280291 122.41508463 179.98619375
|
|
C 6 5 4 2.668404964132 119.98989197 0.00000000
|
|
C 8 6 5 2.636279927708 119.47935685 0.00000000
|
|
H 1 2 3 2.142707617333 121.03566558 179.99442949
|
|
H 4 3 1 2.080237532103 118.01987040 0.00000000
|
|
H 5 4 3 2.084503875918 120.52925909 179.99611879
|
|
H 7 6 5 1.844204734747 108.81980216 0.00000000
|
|
H 8 6 5 2.077515574781 118.63545317 180.00560575
|
|
H 9 8 6 2.083436505582 119.84438962 180.01109721
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1O basis set group => 2
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6O basis set group => 2
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1O basis set group => 2
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6O basis set group => 2
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H 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 ... 15
|
|
Number of basis functions ... 156
|
|
Number of shells ... 72
|
|
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 ... 507
|
|
# of shells in Aux-J ... 165
|
|
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 = 72
|
|
=> 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 ... 2628
|
|
Shell pairs after pre-screening ... 2416
|
|
Total number of primitive shell pairs ... 9726
|
|
Primitive shell pairs kept ... 6527
|
|
la=0 lb=0: 715 shell pairs
|
|
la=1 lb=0: 867 shell pairs
|
|
la=1 lb=1: 280 shell pairs
|
|
la=2 lb=0: 315 shell pairs
|
|
la=2 lb=1: 198 shell pairs
|
|
la=2 lb=2: 41 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 156 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.66
|
|
MB left = 4089.34
|
|
MB needed = 0.37
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.985157874142 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.830e-04
|
|
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 73596
|
|
Total number of batches ... 1157
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4906
|
|
Grids setup in 0.4 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.4 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 19.9 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 .... 507
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 64
|
|
Basis Dimension Dim .... 156
|
|
Nuclear Repulsion ENuc .... 395.9851578741 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: 9.2 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 ***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
1 -419.9994412241401847 0.00e+00 7.18e-05 6.39e-04 3.04e-05 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -419.9994417640431834 -5.40e-07 2.65e-05 1.44e-04 3.00e-05 0.1
|
|
3 -419.9994417082083942 5.58e-08 2.19e-05 2.89e-04 9.42e-05 0.1
|
|
4 -419.9994418078082958 -9.96e-08 1.34e-05 1.41e-04 2.08e-05 0.1
|
|
5 -419.9994417981495758 9.66e-09 7.04e-06 4.82e-05 3.13e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 5 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -419.99944181522363 Eh -11428.76584 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 395.98515787414163 Eh 10775.30395 eV
|
|
Electronic Energy : -815.98459968936527 Eh -22204.06979 eV
|
|
One Electron Energy: -1355.18026133417402 Eh -36876.32967 eV
|
|
Two Electron Energy: 539.19566164480875 Eh 14672.25988 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -836.03854102568164 Eh -22749.76528 eV
|
|
Kinetic Energy : 416.03909921045801 Eh 11320.99944 eV
|
|
Virial Ratio : 2.00951915964697
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999991304869 electrons
|
|
N(Beta) : 31.999991304869 electrons
|
|
N(Total) : 63.999982609739 electrons
|
|
E(X) : -54.609188655429 Eh
|
|
E(C) : -2.145013637649 Eh
|
|
E(XC) : -56.754202293078 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -9.6587e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.8173e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 7.0433e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.8733e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 3.1340e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 4.4230e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.813110 -511.9307
|
|
1 2.0000 -18.744285 -510.0579
|
|
2 2.0000 -9.981080 -271.5990
|
|
3 2.0000 -9.970843 -271.3204
|
|
4 2.0000 -9.922688 -270.0101
|
|
5 2.0000 -9.919998 -269.9369
|
|
6 2.0000 -9.919605 -269.9262
|
|
7 2.0000 -9.914301 -269.7818
|
|
8 2.0000 -9.908829 -269.6330
|
|
9 2.0000 -0.986517 -26.8445
|
|
10 2.0000 -0.930205 -25.3122
|
|
11 2.0000 -0.782949 -21.3051
|
|
12 2.0000 -0.687998 -18.7214
|
|
13 2.0000 -0.686691 -18.6858
|
|
14 2.0000 -0.589967 -16.0538
|
|
15 2.0000 -0.570895 -15.5348
|
|
16 2.0000 -0.512328 -13.9412
|
|
17 2.0000 -0.506816 -13.7912
|
|
18 2.0000 -0.458419 -12.4742
|
|
19 2.0000 -0.419886 -11.4257
|
|
20 2.0000 -0.399793 -10.8789
|
|
21 2.0000 -0.388617 -10.5748
|
|
22 2.0000 -0.385299 -10.4845
|
|
23 2.0000 -0.381067 -10.3694
|
|
24 2.0000 -0.353714 -9.6251
|
|
25 2.0000 -0.352241 -9.5850
|
|
26 2.0000 -0.343038 -9.3345
|
|
27 2.0000 -0.308261 -8.3882
|
|
28 2.0000 -0.303263 -8.2522
|
|
29 2.0000 -0.247288 -6.7290
|
|
30 2.0000 -0.215887 -5.8746
|
|
31 2.0000 -0.202589 -5.5127
|
|
32 0.0000 -0.087857 -2.3907
|
|
33 0.0000 -0.055407 -1.5077
|
|
34 0.0000 0.004260 0.1159
|
|
35 0.0000 0.006989 0.1902
|
|
36 0.0000 0.041715 1.1351
|
|
37 0.0000 0.060814 1.6548
|
|
38 0.0000 0.089081 2.4240
|
|
39 0.0000 0.106509 2.8983
|
|
40 0.0000 0.112694 3.0665
|
|
41 0.0000 0.124345 3.3836
|
|
42 0.0000 0.173652 4.7253
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : 0.127836
|
|
1 O : -0.177749
|
|
2 C : -0.018995
|
|
3 C : 0.002603
|
|
4 C : -0.038735
|
|
5 C : 0.123048
|
|
6 O : -0.143963
|
|
7 C : -0.016358
|
|
8 C : -0.001632
|
|
9 H : -0.024812
|
|
10 H : 0.006768
|
|
11 H : -0.015558
|
|
12 H : 0.180409
|
|
13 H : -0.000767
|
|
14 H : -0.002093
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.171793 s : 3.171793
|
|
pz : 0.810503 p : 2.619294
|
|
px : 0.920647
|
|
py : 0.888144
|
|
dz2 : 0.004046 d : 0.081078
|
|
dxz : 0.009750
|
|
dyz : 0.009365
|
|
dx2y2 : 0.036472
|
|
dxy : 0.021445
|
|
|
|
1 O s : 3.757338 s : 3.757338
|
|
pz : 1.301635 p : 4.403345
|
|
px : 1.638288
|
|
py : 1.463422
|
|
dz2 : 0.001827 d : 0.017066
|
|
dxz : 0.001900
|
|
dyz : 0.003519
|
|
dx2y2 : 0.004260
|
|
dxy : 0.005561
|
|
|
|
2 C s : 3.058693 s : 3.058693
|
|
pz : 1.036578 p : 2.924104
|
|
px : 0.925473
|
|
py : 0.962053
|
|
dz2 : 0.002839 d : 0.036198
|
|
dxz : 0.003763
|
|
dyz : 0.005908
|
|
dx2y2 : 0.012728
|
|
dxy : 0.010961
|
|
|
|
3 C s : 3.252565 s : 3.252565
|
|
pz : 0.924342 p : 2.712998
|
|
px : 0.878624
|
|
py : 0.910032
|
|
dz2 : 0.002236 d : 0.031834
|
|
dxz : 0.006093
|
|
dyz : 0.003232
|
|
dx2y2 : 0.009390
|
|
dxy : 0.010884
|
|
|
|
4 C s : 3.211869 s : 3.211869
|
|
pz : 1.063842 p : 2.797454
|
|
px : 0.904941
|
|
py : 0.828671
|
|
dz2 : 0.002359 d : 0.029413
|
|
dxz : 0.004808
|
|
dyz : 0.002864
|
|
dx2y2 : 0.007615
|
|
dxy : 0.011768
|
|
|
|
5 C s : 2.987231 s : 2.987231
|
|
pz : 0.960157 p : 2.816469
|
|
px : 0.811059
|
|
py : 1.045252
|
|
dz2 : 0.005189 d : 0.073252
|
|
dxz : 0.017176
|
|
dyz : 0.006739
|
|
dx2y2 : 0.023922
|
|
dxy : 0.020227
|
|
|
|
6 O s : 3.680524 s : 3.680524
|
|
pz : 1.776429 p : 4.449700
|
|
px : 1.293686
|
|
py : 1.379585
|
|
dz2 : 0.001970 d : 0.013738
|
|
dxz : 0.002434
|
|
dyz : 0.000785
|
|
dx2y2 : 0.005703
|
|
dxy : 0.002846
|
|
|
|
7 C s : 3.241899 s : 3.241899
|
|
pz : 1.034477 p : 2.745625
|
|
px : 0.857295
|
|
py : 0.853853
|
|
dz2 : 0.002327 d : 0.028834
|
|
dxz : 0.004670
|
|
dyz : 0.002984
|
|
dx2y2 : 0.007591
|
|
dxy : 0.011262
|
|
|
|
8 C s : 3.228522 s : 3.228522
|
|
pz : 0.953923 p : 2.741105
|
|
px : 0.900511
|
|
py : 0.886671
|
|
dz2 : 0.002199 d : 0.032005
|
|
dxz : 0.006314
|
|
dyz : 0.003124
|
|
dx2y2 : 0.009352
|
|
dxy : 0.011017
|
|
|
|
9 H s : 1.006276 s : 1.006276
|
|
pz : 0.002572 p : 0.018537
|
|
px : 0.004590
|
|
py : 0.011375
|
|
|
|
10 H s : 0.970329 s : 0.970329
|
|
pz : 0.004397 p : 0.022904
|
|
px : 0.007375
|
|
py : 0.011132
|
|
|
|
11 H s : 0.992915 s : 0.992915
|
|
pz : 0.005434 p : 0.022643
|
|
px : 0.005653
|
|
py : 0.011556
|
|
|
|
12 H s : 0.751193 s : 0.751193
|
|
pz : 0.017857 p : 0.068397
|
|
px : 0.017246
|
|
py : 0.033294
|
|
|
|
13 H s : 0.978134 s : 0.978134
|
|
pz : 0.005026 p : 0.022633
|
|
px : 0.006504
|
|
py : 0.011103
|
|
|
|
14 H s : 0.979559 s : 0.979559
|
|
pz : 0.004720 p : 0.022534
|
|
px : 0.006220
|
|
py : 0.011594
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.081046
|
|
1 O : -0.134591
|
|
2 C : -0.105222
|
|
3 C : 0.019174
|
|
4 C : -0.078371
|
|
5 C : 0.049602
|
|
6 O : -0.015673
|
|
7 C : -0.055130
|
|
8 C : 0.002414
|
|
9 H : -0.010034
|
|
10 H : 0.039938
|
|
11 H : 0.031535
|
|
12 H : 0.099959
|
|
13 H : 0.039864
|
|
14 H : 0.035490
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.897611 s : 2.897611
|
|
pz : 0.798553 p : 2.825493
|
|
px : 1.020781
|
|
py : 1.006159
|
|
dz2 : 0.010801 d : 0.195851
|
|
dxz : 0.018979
|
|
dyz : 0.016644
|
|
dx2y2 : 0.094865
|
|
dxy : 0.054562
|
|
|
|
1 O s : 3.561197 s : 3.561197
|
|
pz : 1.297436 p : 4.543711
|
|
px : 1.674265
|
|
py : 1.572010
|
|
dz2 : 0.004080 d : 0.029683
|
|
dxz : 0.002347
|
|
dyz : 0.004391
|
|
dx2y2 : 0.007110
|
|
dxy : 0.011755
|
|
|
|
2 C s : 2.871687 s : 2.871687
|
|
pz : 1.014252 p : 3.131835
|
|
px : 1.050882
|
|
py : 1.066700
|
|
dz2 : 0.008186 d : 0.101701
|
|
dxz : 0.007517
|
|
dyz : 0.012510
|
|
dx2y2 : 0.038815
|
|
dxy : 0.034673
|
|
|
|
3 C s : 2.869870 s : 2.869870
|
|
pz : 0.919089 p : 3.023922
|
|
px : 1.049072
|
|
py : 1.055761
|
|
dz2 : 0.005773 d : 0.087034
|
|
dxz : 0.012999
|
|
dyz : 0.006385
|
|
dx2y2 : 0.029020
|
|
dxy : 0.032857
|
|
|
|
4 C s : 2.871499 s : 2.871499
|
|
pz : 1.038078 p : 3.123266
|
|
px : 1.062689
|
|
py : 1.022499
|
|
dz2 : 0.006214 d : 0.083607
|
|
dxz : 0.010050
|
|
dyz : 0.005416
|
|
dx2y2 : 0.025969
|
|
dxy : 0.035958
|
|
|
|
5 C s : 2.851627 s : 2.851627
|
|
pz : 0.943093 p : 2.930595
|
|
px : 0.883663
|
|
py : 1.103839
|
|
dz2 : 0.011245 d : 0.168176
|
|
dxz : 0.033751
|
|
dyz : 0.013730
|
|
dx2y2 : 0.058545
|
|
dxy : 0.050904
|
|
|
|
6 O s : 3.424396 s : 3.424396
|
|
pz : 1.744483 p : 4.564281
|
|
px : 1.351788
|
|
py : 1.468010
|
|
dz2 : 0.004017 d : 0.026996
|
|
dxz : 0.003839
|
|
dyz : 0.000430
|
|
dx2y2 : 0.012660
|
|
dxy : 0.006050
|
|
|
|
7 C s : 2.870751 s : 2.870751
|
|
pz : 1.017355 p : 3.102609
|
|
px : 1.053574
|
|
py : 1.031680
|
|
dz2 : 0.006122 d : 0.081770
|
|
dxz : 0.009878
|
|
dyz : 0.005674
|
|
dx2y2 : 0.025962
|
|
dxy : 0.034133
|
|
|
|
8 C s : 2.869722 s : 2.869722
|
|
pz : 0.939534 p : 3.040205
|
|
px : 1.054787
|
|
py : 1.045884
|
|
dz2 : 0.005607 d : 0.087658
|
|
dxz : 0.013380
|
|
dyz : 0.006198
|
|
dx2y2 : 0.029230
|
|
dxy : 0.033243
|
|
|
|
9 H s : 0.947165 s : 0.947165
|
|
pz : 0.008228 p : 0.062869
|
|
px : 0.014393
|
|
py : 0.040248
|
|
|
|
10 H s : 0.890997 s : 0.890997
|
|
pz : 0.012450 p : 0.069065
|
|
px : 0.022543
|
|
py : 0.034072
|
|
|
|
11 H s : 0.900925 s : 0.900925
|
|
pz : 0.015815 p : 0.067540
|
|
px : 0.017157
|
|
py : 0.034567
|
|
|
|
12 H s : 0.728722 s : 0.728722
|
|
pz : 0.045778 p : 0.171319
|
|
px : 0.036808
|
|
py : 0.088733
|
|
|
|
13 H s : 0.891689 s : 0.891689
|
|
pz : 0.015063 p : 0.068447
|
|
px : 0.019441
|
|
py : 0.033943
|
|
|
|
14 H s : 0.897602 s : 0.897602
|
|
pz : 0.013356 p : 0.066908
|
|
px : 0.018711
|
|
py : 0.034842
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 C 5.8722 6.0000 0.1278 4.0851 4.0851 -0.0000
|
|
1 O 8.1777 8.0000 -0.1777 2.3098 2.3098 -0.0000
|
|
2 C 6.0190 6.0000 -0.0190 3.6922 3.6922 -0.0000
|
|
3 C 5.9974 6.0000 0.0026 3.8701 3.8701 -0.0000
|
|
4 C 6.0387 6.0000 -0.0387 3.7508 3.7508 -0.0000
|
|
5 C 5.8770 6.0000 0.1230 3.9971 3.9971 0.0000
|
|
6 O 8.1440 8.0000 -0.1440 2.3172 2.3172 -0.0000
|
|
7 C 6.0164 6.0000 -0.0164 3.8226 3.8226 0.0000
|
|
8 C 6.0016 6.0000 -0.0016 3.8126 3.8126 0.0000
|
|
9 H 1.0248 1.0000 -0.0248 0.9782 0.9782 -0.0000
|
|
10 H 0.9932 1.0000 0.0068 1.0109 1.0109 -0.0000
|
|
11 H 1.0156 1.0000 -0.0156 0.9906 0.9906 -0.0000
|
|
12 H 0.8196 1.0000 0.1804 1.0109 1.0109 -0.0000
|
|
13 H 1.0008 1.0000 -0.0008 0.9947 0.9947 0.0000
|
|
14 H 1.0021 1.0000 -0.0021 0.9909 0.9909 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-O ) : 2.1209 B( 0-C , 2-C ) : 1.0096 B( 0-C , 9-H ) : 0.9225
|
|
B( 2-C , 3-C ) : 1.3288 B( 2-C , 8-C ) : 1.3056 B( 3-C , 4-C ) : 1.3967
|
|
B( 3-C , 10-H ) : 0.9700 B( 4-C , 5-C ) : 1.2737 B( 4-C , 11-H ) : 0.9715
|
|
B( 5-C , 6-O ) : 1.2338 B( 5-C , 7-C ) : 1.3241 B( 6-O , 12-H ) : 0.9568
|
|
B( 7-C , 8-C ) : 1.3979 B( 7-C , 13-H ) : 0.9806 B( 8-C , 14-H ) : 0.9720
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 0 sec
|
|
|
|
Total time .... 0.887 sec
|
|
Sum of individual times .... 0.806 sec ( 90.9%)
|
|
|
|
SCF preparation .... 0.371 sec ( 41.8%)
|
|
Fock matrix formation .... 0.375 sec ( 42.3%)
|
|
Startup .... 0.001 sec ( 0.3% of F)
|
|
Split-RI-J .... 0.145 sec ( 38.7% of F)
|
|
XC integration .... 0.279 sec ( 74.3% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.092 sec ( 33.0% of XC)
|
|
Density eval. .... 0.047 sec ( 16.7% of XC)
|
|
XC-Functional eval. .... 0.017 sec ( 6.1% of XC)
|
|
XC-Potential eval. .... 0.060 sec ( 21.7% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.005 sec ( 0.6%)
|
|
Total Energy calculation .... 0.003 sec ( 0.3%)
|
|
Population analysis .... 0.020 sec ( 2.2%)
|
|
Orbital Transformation .... 0.004 sec ( 0.4%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.005 sec ( 0.6%)
|
|
SOSCF solution .... 0.024 sec ( 2.7%)
|
|
Finished LeanSCF after 0.9 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.015283073
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -420.014724888672
|
|
------------------------- --------------------
|
|
|
|
*** OPTIMIZATION RUN DONE ***
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 156
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric properties:
|
|
Dipole moment ... YES
|
|
Quadrupole moment ... NO
|
|
Static polarizability (Dipole/Dipole) ... NO
|
|
Static polarizability (Dipole/Quad.) ... NO
|
|
Static polarizability (Quad./Quad.) ... NO
|
|
Static polarizability (Velocity) ... NO
|
|
Static hyperpolarizability ... NO
|
|
|
|
Atomic electric properties:
|
|
Dipole moment ... NO
|
|
Quadrupole moment ... NO
|
|
Static polarizability ... NO
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.248659 -0.132732 -0.003071
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... NO ( 0 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
|
|
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
|
|
Properties with geometric perturbations:
|
|
SCF Hessian ... NO
|
|
IR spectrum ... NO
|
|
VCD spectrum ... NO
|
|
X-ray spectroscopy properties:
|
|
SCF XES/XAS/RIXS spectra ... NO
|
|
|
|
SCF SOC stabilization energy ... NO
|
|
Diagonal Born-Oppenheimer correction ... NO
|
|
|
|
-------------
|
|
DIPOLE MOMENT
|
|
-------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Energy : -419.9994418152236335 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.573112966 -0.765904493 0.022571738
|
|
Nuclear contribution : 2.004662635 0.829513323 0.040483403
|
|
-----------------------------------------
|
|
Total Dipole Moment : 1.431549669 0.063608830 0.063055141
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.434348803
|
|
Magnitude (Debye) : 3.645824919
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.167043 0.032855 0.027455
|
|
Rotational constants in MHz : 5007.827576 984.956298 823.071997
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -1.431323 -0.093100 -0.001516
|
|
x,y,z [Debye]: -3.638135 -0.236642 -0.003853
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 7.6 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
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 ... 67.958 sec (= 1.133 min)
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Startup calculation ... 12.702 sec (= 0.212 min) 18.7 %
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SCF iterations ... 41.558 sec (= 0.693 min) 61.2 %
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Property calculations ... 0.625 sec (= 0.010 min) 0.9 %
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SCF Gradient evaluation ... 13.041 sec (= 0.217 min) 19.2 %
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Geometry relaxation ... 0.032 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 14 seconds 597 msec
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