7126 lines
360 KiB
Plaintext
7126 lines
360 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 6.1.1 - RELEASE -
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(GIT: $487d211c$)
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($2025-11-21 10:33:24 +0100$)
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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 Haswell SINGLE_THREADED
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Core in use : Haswell
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Mon Apr 20 10:26:04 2026
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* Host name: kseng-Akoya-P5320-E-MD8875-2431
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* Process ID: 7495
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* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-methylxanthine
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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> * xyzfile 0 1 orca.xyz
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| 3>
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| 4> ****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 .... 54
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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 .... 91
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-----------------------------------------------------------------
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Redundant Internal Coordinates
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-----------------------------------------------------------------
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Definition Initial Value Approx d2E/dq
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-----------------------------------------------------------------
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1. B(C 1,N 0) 1.4456 0.456164
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2. B(N 2,C 1) 1.4427 0.461082
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3. B(C 3,N 0) 1.4419 0.462485
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4. B(C 4,C 3) 1.4528 0.496113
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5. B(C 5,C 4) 1.4001 0.601949
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6. B(C 5,N 2) 1.4137 0.513013
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7. B(N 6,C 4) 1.4115 0.517159
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8. B(C 7,N 6) 1.3881 0.563496
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9. B(N 8,C 7) 1.3588 0.627452
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10. B(N 8,C 5) 1.3914 0.556732
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11. B(H 9,N 0) 1.0300 0.402056
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12. B(O 10,C 1) 1.2235 1.031616
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13. B(O 11,C 3) 1.2221 1.036862
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14. B(C 12,N 6) 1.3889 0.561867
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15. B(H 13,C 12) 1.0781 0.376229
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16. B(H 14,C 7) 1.0944 0.354323
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17. B(H 15,C 12) 1.1757 0.262846
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18. B(H 16,C 12) 1.1312 0.309504
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19. B(H 17,N 2) 1.0300 0.402056
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20. A(C 1,N 0,C 3) 121.8642 0.385312
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21. A(C 1,N 0,H 9) 119.0679 0.336425
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22. A(C 3,N 0,H 9) 119.0679 0.337197
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23. A(N 2,C 1,O 10) 119.6768 0.445176
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24. A(N 0,C 1,O 10) 120.0642 0.444312
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25. A(N 0,C 1,N 2) 120.0932 0.385109
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26. A(C 1,N 2,H 17) 122.2702 0.337027
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27. A(C 5,N 2,H 17) 122.2702 0.343091
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28. A(C 1,N 2,C 5) 115.4596 0.393086
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29. A(N 0,C 3,C 4) 113.8560 0.393502
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30. A(C 4,C 3,O 11) 126.1818 0.454552
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31. A(N 0,C 3,O 11) 119.9556 0.445830
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32. A(C 3,C 4,N 6) 131.2808 0.401301
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33. A(C 3,C 4,C 5) 123.2739 0.414901
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34. A(C 5,C 4,N 6) 105.4453 0.415273
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35. A(N 2,C 5,C 4) 122.5591 0.414679
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36. A(C 4,C 5,N 8) 109.5687 0.420764
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37. A(N 2,C 5,N 8) 127.7964 0.406341
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38. A(C 7,N 6,C 12) 123.2854 0.413829
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39. A(C 4,N 6,C 12) 128.5435 0.407581
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40. A(C 4,N 6,C 7) 108.1341 0.407790
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41. A(N 6,C 7,N 8) 109.4483 0.422048
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42. A(N 8,C 7,H 14) 124.0932 0.350487
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43. A(N 6,C 7,H 14) 126.4579 0.344201
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44. A(C 5,N 8,C 7) 107.4023 0.421139
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45. A(H 15,C 12,H 16) 100.7287 0.270626
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46. A(H 13,C 12,H 16) 107.7018 0.285983
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47. A(N 6,C 12,H 16) 113.9779 0.336346
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48. A(H 13,C 12,H 15) 104.8249 0.278831
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49. A(N 6,C 12,H 15) 110.9315 0.327365
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50. A(N 6,C 12,H 13) 117.0721 0.347520
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51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390
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52. D(N 2,C 1,N 0,H 9) -160.8930 0.016390
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53. D(O 10,C 1,N 0,H 9) 14.4119 0.016390
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54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390
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55. D(H 17,N 2,C 1,N 0) 160.4893 0.016749
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56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749
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57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749
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58. D(H 17,N 2,C 1,O 10) -14.8338 0.016749
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59. D(O 11,C 3,N 0,H 9) -8.4515 0.016852
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60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852
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61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852
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62. D(C 4,C 3,N 0,H 9) 170.6694 0.016852
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63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762
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64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762
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65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762
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66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762
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67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988
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68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988
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69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988
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70. D(N 8,C 5,N 2,H 17) 8.5334 0.020844
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71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844
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72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988
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73. D(C 4,C 5,N 2,H 17) -167.9610 0.020844
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74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844
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75. D(C 12,N 6,C 4,C 5) 178.1918 0.021195
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76. D(C 12,N 6,C 4,C 3) -1.7246 0.021195
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77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195
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78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195
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79. D(H 14,C 7,N 6,C 4) 179.9648 0.025377
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80. D(N 8,C 7,N 6,C 12) -178.2760 0.025377
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81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377
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82. D(H 14,C 7,N 6,C 12) 2.0071 0.025377
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83. D(C 5,N 8,C 7,H 14) 179.8515 0.028935
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84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935
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85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443
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86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443
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87. D(H 16,C 12,N 6,C 4) -69.2627 0.027401
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88. D(H 15,C 12,N 6,C 7) -138.8985 0.027401
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89. D(H 15,C 12,N 6,C 4) 43.5833 0.027401
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90. D(H 13,C 12,N 6,C 7) -18.6900 0.027401
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91. D(H 13,C 12,N 6,C 4) 163.7918 0.027401
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-----------------------------------------------------------------
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Number of atoms .... 18
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Number of degrees of freedom .... 91
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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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N 1.580800 0.702700 -0.227900
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C 1.706200 -0.737400 -0.212600
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N 0.534000 -1.567100 -0.350300
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C 0.323100 1.360000 0.027400
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C -0.812300 0.455300 0.081700
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C -0.696700 -0.932200 -0.066200
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N -2.188600 0.699000 0.278300
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C -2.851200 -0.520500 0.253200
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N -1.953700 -1.518800 0.042600
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H 2.413454 1.275435 -0.426803
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O 2.813600 -1.255800 -0.169300
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O 0.284900 2.574400 0.159100
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C -2.828696 1.909651 0.509904
|
|
H -3.897300 1.934400 0.369500
|
|
H -3.927100 -0.678700 0.376200
|
|
H -2.412300 2.747800 -0.201700
|
|
H -2.604200 2.362100 1.522100
|
|
H 0.590022 -2.555035 -0.636213
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669
|
|
1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756
|
|
2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971
|
|
3 C 6.0000 0 12.011 0.610571 2.570028 0.051778
|
|
4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391
|
|
5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100
|
|
6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911
|
|
7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479
|
|
8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502
|
|
9 H 1.0000 0 1.008 4.560766 2.410223 -0.806542
|
|
10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931
|
|
11 O 8.0000 0 15.999 0.538383 4.864911 0.300655
|
|
12 C 6.0000 0 12.011 -5.345460 3.608717 0.963580
|
|
13 H 1.0000 0 1.008 -7.364830 3.655486 0.698254
|
|
14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915
|
|
15 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158
|
|
16 H 1.0000 0 1.008 -4.921225 4.463722 2.876352
|
|
17 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.445630402281 0.00000000 0.00000000
|
|
N 2 1 0 1.442711412584 120.09319559 0.00000000
|
|
C 1 2 3 1.441884416311 121.86418049 19.10701699
|
|
C 4 1 2 1.452777938984 113.85604766 350.66936348
|
|
C 5 4 1 1.400140714357 123.27386094 1.52279710
|
|
N 5 4 1 1.411468363089 131.28083079 181.42635102
|
|
C 7 5 4 1.388109873173 108.13414035 180.45832195
|
|
N 8 7 5 1.358845649807 109.44825229 359.68163997
|
|
H 1 2 3 1.029999971397 119.06790976 199.10701699
|
|
O 2 1 3 1.223498348998 120.06417376 175.30490446
|
|
O 4 1 2 1.222117625272 119.95556043 171.54853194
|
|
C 7 5 4 1.388898205060 128.54346801 358.27540773
|
|
H 13 7 5 1.078073002339 117.07208995 163.79178067
|
|
H 8 7 5 1.094402599595 126.45793862 179.96476547
|
|
H 13 7 5 1.175695553539 110.93145180 43.58330574
|
|
H 13 7 5 1.131215543681 113.97791739 290.73731060
|
|
H 3 2 1 1.029999971352 122.27021434 160.48929647
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.731845551182 0.00000000 0.00000000
|
|
N 2 1 0 2.726329460066 120.09319559 0.00000000
|
|
C 1 2 3 2.724766663596 121.86418049 19.10701699
|
|
C 4 1 2 2.745352438083 113.85604766 350.66936348
|
|
C 5 4 1 2.645882499088 123.27386094 1.52279710
|
|
N 5 4 1 2.667288652932 131.28083079 181.42635102
|
|
C 7 5 4 2.623147504089 108.13414035 180.45832195
|
|
N 8 7 5 2.567846136406 109.44825229 359.68163997
|
|
H 1 2 3 1.946417863886 119.06790976 199.10701699
|
|
O 2 1 3 2.312076804910 120.06417376 175.30490446
|
|
O 4 1 2 2.309467615202 119.95556043 171.54853194
|
|
C 7 5 4 2.624637235457 128.54346801 358.27540773
|
|
H 13 7 5 2.037262726795 117.07208995 163.79178067
|
|
H 8 7 5 2.068121193486 126.45793862 179.96476547
|
|
H 13 7 5 2.221742613058 110.93145180 43.58330574
|
|
H 13 7 5 2.137687575992 113.97791739 290.73731060
|
|
H 3 2 1 1.946417863802 122.27021434 160.48929647
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10O basis set group => 4
|
|
Atom 11O basis set group => 4
|
|
Atom 12C basis set group => 2
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10O basis set group => 4
|
|
Atom 11O basis set group => 4
|
|
Atom 12C basis set group => 2
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
------------------------------------------------------------------------------
|
|
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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3626
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9509
|
|
la=0 lb=0: 1032 shell pairs
|
|
la=1 lb=0: 1294 shell pairs
|
|
la=1 lb=1: 426 shell pairs
|
|
la=2 lb=0: 486 shell pairs
|
|
la=2 lb=1: 321 shell pairs
|
|
la=2 lb=2: 67 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.05
|
|
MB left = 4087.95
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 687.908937734759 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.804e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.005 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 91593
|
|
Total number of batches ... 1439
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5088
|
|
Grids setup in 0.8 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.0 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.1 MB
|
|
-------------------------------------------------------------------------------
|
|
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 .... 654
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 86
|
|
Basis Dimension Dim .... 198
|
|
Nuclear Repulsion ENuc .... 687.9089377348 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 ( 0.2 sec)
|
|
Making the grid ... done ( 0.2 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.3 sec)
|
|
promolecular density results
|
|
# of electrons = 85.997522375
|
|
EX = -74.889401339
|
|
EC = -2.914469397
|
|
EX+EC = -77.803870736
|
|
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 ( 0.7 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.7 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
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 -600.3135956403351656 0.00e+00 5.95e-03 1.81e-01 2.69e-01 0.700 1.3
|
|
2 -600.4813605741229594 -1.68e-01 3.00e-03 8.59e-02 7.11e-02 0.700 1.2
|
|
***Turning on AO-DIIS***
|
|
3 -600.5209107941860793 -3.96e-02 8.62e-04 1.57e-02 3.31e-02 0.700 1.4
|
|
4 -600.5538355465217819 -3.29e-02 1.45e-03 2.97e-02 3.52e-02 0.000 1.5
|
|
5 -600.6331117054743345 -7.93e-02 4.57e-04 8.66e-03 1.13e-02 0.000 1.2
|
|
6 -600.6341411909648969 -1.03e-03 1.66e-04 4.72e-03 4.28e-03 0.000 1.2
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
7 -600.6342590108714603 -1.18e-04 6.82e-05 1.62e-03 1.70e-03 1.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
8 -600.6342773899758640 -1.84e-05 6.12e-05 1.35e-03 2.44e-04 1.3
|
|
9 -600.6342757253745503 1.66e-06 3.12e-05 9.06e-04 3.72e-04 1.0
|
|
10 -600.6342794118717165 -3.69e-06 3.22e-05 7.33e-04 2.00e-04 1.1
|
|
11 -600.6342784513343531 9.61e-07 1.76e-05 5.16e-04 2.33e-04 1.1
|
|
12 -600.6342803392700489 -1.89e-06 1.44e-05 3.43e-04 4.96e-05 1.2
|
|
13 -600.6342801742235906 1.65e-07 8.81e-06 2.64e-04 6.29e-05 1.3
|
|
14 -600.6342804554593613 -2.81e-07 7.23e-06 1.81e-04 3.40e-05 1.3
|
|
15 -600.6342803894664257 6.60e-08 4.55e-06 9.48e-05 3.63e-05 1.3
|
|
16 -600.6342804898248460 -1.00e-07 1.65e-06 4.55e-05 8.63e-06 1.2
|
|
17 -600.6342804800136719 9.81e-09 1.13e-06 3.32e-05 1.97e-05 1.0
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 17 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.63428048904291 Eh -16344.08969 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 687.90893773475852 Eh 18718.95385 eV
|
|
Electronic Energy : -1288.54321822380143 Eh -35063.04354 eV
|
|
One Electron Energy: -2182.21920770401812 Eh -59381.20352 eV
|
|
Two Electron Energy: 893.67598948021657 Eh 24318.15999 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.29247083679184 Eh -32525.56170 eV
|
|
Kinetic Energy : 594.65819034774893 Eh 16181.47201 eV
|
|
Virial Ratio : 2.01004962218346
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000013325152 electrons
|
|
N(Beta) : 43.000013325152 electrons
|
|
N(Total) : 86.000026650304 electrons
|
|
E(X) : -75.827744820619 Eh
|
|
E(C) : -2.935536978812 Eh
|
|
E(XC) : -78.763281799431 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -9.8112e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.3238e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.1329e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.6962e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.9665e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 4.5770e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.739138 -509.9179
|
|
1 2.0000 -18.738318 -509.8956
|
|
2 2.0000 -14.086717 -383.3191
|
|
3 2.0000 -14.061976 -382.6458
|
|
4 2.0000 -14.052585 -382.3903
|
|
5 2.0000 -13.999196 -380.9375
|
|
6 2.0000 -10.041396 -273.2403
|
|
7 2.0000 -10.013859 -272.4910
|
|
8 2.0000 -9.981895 -271.6212
|
|
9 2.0000 -9.978720 -271.5348
|
|
10 2.0000 -9.956977 -270.9431
|
|
11 2.0000 -9.949542 -270.7408
|
|
12 2.0000 -0.966912 -26.3110
|
|
13 2.0000 -0.949009 -25.8238
|
|
14 2.0000 -0.940080 -25.5809
|
|
15 2.0000 -0.867288 -23.6001
|
|
16 2.0000 -0.828615 -22.5478
|
|
17 2.0000 -0.809918 -22.0390
|
|
18 2.0000 -0.709592 -19.3090
|
|
19 2.0000 -0.654864 -17.8198
|
|
20 2.0000 -0.604547 -16.4506
|
|
21 2.0000 -0.584741 -15.9116
|
|
22 2.0000 -0.571352 -15.5473
|
|
23 2.0000 -0.519169 -14.1273
|
|
24 2.0000 -0.514205 -13.9922
|
|
25 2.0000 -0.487177 -13.2568
|
|
26 2.0000 -0.453649 -12.3444
|
|
27 2.0000 -0.444650 -12.0995
|
|
28 2.0000 -0.431888 -11.7523
|
|
29 2.0000 -0.415158 -11.2970
|
|
30 2.0000 -0.407331 -11.0840
|
|
31 2.0000 -0.378844 -10.3089
|
|
32 2.0000 -0.373809 -10.1719
|
|
33 2.0000 -0.366054 -9.9608
|
|
34 2.0000 -0.358980 -9.7683
|
|
35 2.0000 -0.354648 -9.6505
|
|
36 2.0000 -0.293255 -7.9799
|
|
37 2.0000 -0.253658 -6.9024
|
|
38 2.0000 -0.248067 -6.7502
|
|
39 2.0000 -0.245309 -6.6752
|
|
40 2.0000 -0.238649 -6.4940
|
|
41 2.0000 -0.216308 -5.8860
|
|
42 2.0000 -0.203790 -5.5454
|
|
43 0.0000 -0.074325 -2.0225
|
|
44 0.0000 -0.032926 -0.8960
|
|
45 0.0000 -0.013952 -0.3796
|
|
46 0.0000 0.023672 0.6441
|
|
47 0.0000 0.034597 0.9414
|
|
48 0.0000 0.046536 1.2663
|
|
49 0.0000 0.053548 1.4571
|
|
50 0.0000 0.063802 1.7361
|
|
51 0.0000 0.077293 2.1032
|
|
52 0.0000 0.097044 2.6407
|
|
53 0.0000 0.107484 2.9248
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 N : -0.179923
|
|
1 C : 0.165728
|
|
2 N : -0.137473
|
|
3 C : 0.142821
|
|
4 C : -0.041152
|
|
5 C : 0.068218
|
|
6 N : -0.190709
|
|
7 C : 0.135094
|
|
8 N : -0.182434
|
|
9 H : 0.157449
|
|
10 O : -0.186933
|
|
11 O : -0.175584
|
|
12 C : 0.040886
|
|
13 H : 0.044309
|
|
14 H : 0.047334
|
|
15 H : 0.072534
|
|
16 H : 0.061238
|
|
17 H : 0.158599
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 N s : 3.420857 s : 3.420857
|
|
pz : 1.594214 p : 3.744130
|
|
px : 1.107807
|
|
py : 1.042109
|
|
dz2 : 0.001971 d : 0.014936
|
|
dxz : 0.001643
|
|
dyz : 0.002300
|
|
dx2y2 : 0.004614
|
|
dxy : 0.004406
|
|
|
|
1 C s : 3.017162 s : 3.017162
|
|
pz : 0.912450 p : 2.697564
|
|
px : 0.878942
|
|
py : 0.906172
|
|
dz2 : 0.006748 d : 0.119546
|
|
dxz : 0.022509
|
|
dyz : 0.014327
|
|
dx2y2 : 0.039813
|
|
dxy : 0.036149
|
|
|
|
2 N s : 3.391690 s : 3.391690
|
|
pz : 1.580535 p : 3.729289
|
|
px : 1.069883
|
|
py : 1.078871
|
|
dz2 : 0.002005 d : 0.016494
|
|
dxz : 0.003558
|
|
dyz : 0.001569
|
|
dx2y2 : 0.004495
|
|
dxy : 0.004867
|
|
|
|
3 C s : 2.994993 s : 2.994993
|
|
pz : 0.895518 p : 2.753249
|
|
px : 0.968816
|
|
py : 0.888915
|
|
dz2 : 0.006668 d : 0.108937
|
|
dxz : 0.009736
|
|
dyz : 0.024150
|
|
dx2y2 : 0.022293
|
|
dxy : 0.046090
|
|
|
|
4 C s : 3.096790 s : 3.096790
|
|
pz : 1.164939 p : 2.898169
|
|
px : 0.843837
|
|
py : 0.889392
|
|
dz2 : 0.004700 d : 0.046194
|
|
dxz : 0.009053
|
|
dyz : 0.005718
|
|
dx2y2 : 0.015298
|
|
dxy : 0.011424
|
|
|
|
5 C s : 3.041511 s : 3.041511
|
|
pz : 1.011376 p : 2.819330
|
|
px : 0.821562
|
|
py : 0.986391
|
|
dz2 : 0.005753 d : 0.070942
|
|
dxz : 0.014950
|
|
dyz : 0.009291
|
|
dx2y2 : 0.021479
|
|
dxy : 0.019469
|
|
|
|
6 N s : 3.417197 s : 3.417197
|
|
pz : 1.487786 p : 3.742104
|
|
px : 1.139111
|
|
py : 1.115207
|
|
dz2 : 0.002667 d : 0.031408
|
|
dxz : 0.006021
|
|
dyz : 0.005598
|
|
dx2y2 : 0.008869
|
|
dxy : 0.008253
|
|
|
|
7 C s : 3.115369 s : 3.115369
|
|
pz : 1.021974 p : 2.687961
|
|
px : 0.866965
|
|
py : 0.799022
|
|
dz2 : 0.004648 d : 0.061577
|
|
dxz : 0.005081
|
|
dyz : 0.012584
|
|
dx2y2 : 0.021779
|
|
dxy : 0.017485
|
|
|
|
8 N s : 3.557343 s : 3.557343
|
|
pz : 1.196265 p : 3.598791
|
|
px : 0.970749
|
|
py : 1.431777
|
|
dz2 : 0.003205 d : 0.026300
|
|
dxz : 0.003747
|
|
dyz : 0.004961
|
|
dx2y2 : 0.005020
|
|
dxy : 0.009366
|
|
|
|
9 H s : 0.801517 s : 0.801517
|
|
pz : 0.011299 p : 0.041035
|
|
px : 0.018496
|
|
py : 0.011240
|
|
|
|
10 O s : 3.739291 s : 3.739291
|
|
pz : 1.413923 p : 4.430346
|
|
px : 1.375179
|
|
py : 1.641245
|
|
dz2 : 0.001962 d : 0.017296
|
|
dxz : 0.004494
|
|
dyz : 0.001020
|
|
dx2y2 : 0.004714
|
|
dxy : 0.005105
|
|
|
|
11 O s : 3.716950 s : 3.716950
|
|
pz : 1.408302 p : 4.441484
|
|
px : 1.716806
|
|
py : 1.316376
|
|
dz2 : 0.001994 d : 0.017150
|
|
dxz : 0.000081
|
|
dyz : 0.005372
|
|
dx2y2 : 0.005852
|
|
dxy : 0.003850
|
|
|
|
12 C s : 3.008145 s : 3.008145
|
|
pz : 1.062406 p : 2.913045
|
|
px : 0.978614
|
|
py : 0.872026
|
|
dz2 : 0.006733 d : 0.037924
|
|
dxz : 0.002657
|
|
dyz : 0.011032
|
|
dx2y2 : 0.009451
|
|
dxy : 0.008052
|
|
|
|
13 H s : 0.931495 s : 0.931495
|
|
pz : 0.006301 p : 0.024196
|
|
px : 0.014191
|
|
py : 0.003703
|
|
|
|
14 H s : 0.930279 s : 0.930279
|
|
pz : 0.005488 p : 0.022387
|
|
px : 0.014604
|
|
py : 0.002294
|
|
|
|
15 H s : 0.906982 s : 0.906982
|
|
pz : 0.007527 p : 0.020484
|
|
px : 0.005527
|
|
py : 0.007429
|
|
|
|
16 H s : 0.917015 s : 0.917015
|
|
pz : 0.012002 p : 0.021747
|
|
px : 0.004891
|
|
py : 0.004854
|
|
|
|
17 H s : 0.799363 s : 0.799363
|
|
pz : 0.012660 p : 0.042038
|
|
px : 0.005094
|
|
py : 0.024284
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 N : -0.018927
|
|
1 C : 0.083753
|
|
2 N : 0.000723
|
|
3 C : 0.039027
|
|
4 C : -0.096566
|
|
5 C : 0.017947
|
|
6 N : 0.070979
|
|
7 C : 0.040013
|
|
8 N : -0.146338
|
|
9 H : 0.108907
|
|
10 O : -0.184430
|
|
11 O : -0.182437
|
|
12 C : -0.008700
|
|
13 H : 0.032233
|
|
14 H : 0.034428
|
|
15 H : 0.055030
|
|
16 H : 0.041775
|
|
17 H : 0.112584
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 N s : 3.107066 s : 3.107066
|
|
pz : 1.541563 p : 3.868871
|
|
px : 1.180351
|
|
py : 1.146956
|
|
dz2 : 0.004808 d : 0.042990
|
|
dxz : 0.003371
|
|
dyz : 0.004671
|
|
dx2y2 : 0.014976
|
|
dxy : 0.015164
|
|
|
|
1 C s : 2.838052 s : 2.838052
|
|
pz : 0.904025 p : 2.810952
|
|
px : 0.971566
|
|
py : 0.935361
|
|
dz2 : 0.014974 d : 0.267243
|
|
dxz : 0.042868
|
|
dyz : 0.027834
|
|
dx2y2 : 0.094794
|
|
dxy : 0.086774
|
|
|
|
2 N s : 3.078727 s : 3.078727
|
|
pz : 1.539333 p : 3.874769
|
|
px : 1.151951
|
|
py : 1.183486
|
|
dz2 : 0.004199 d : 0.045780
|
|
dxz : 0.007390
|
|
dyz : 0.003261
|
|
dx2y2 : 0.014931
|
|
dxy : 0.016000
|
|
|
|
3 C s : 2.843457 s : 2.843457
|
|
pz : 0.890040 p : 2.863102
|
|
px : 0.962445
|
|
py : 1.010617
|
|
dz2 : 0.015665 d : 0.254415
|
|
dxz : 0.020025
|
|
dyz : 0.047176
|
|
dx2y2 : 0.057063
|
|
dxy : 0.114485
|
|
|
|
4 C s : 2.852340 s : 2.852340
|
|
pz : 1.144843 p : 3.121956
|
|
px : 0.935619
|
|
py : 1.041494
|
|
dz2 : 0.011232 d : 0.122270
|
|
dxz : 0.018625
|
|
dyz : 0.011995
|
|
dx2y2 : 0.047898
|
|
dxy : 0.032520
|
|
|
|
5 C s : 2.842243 s : 2.842243
|
|
pz : 1.001295 p : 2.973430
|
|
px : 0.943620
|
|
py : 1.028515
|
|
dz2 : 0.012549 d : 0.166381
|
|
dxz : 0.028783
|
|
dyz : 0.019690
|
|
dx2y2 : 0.056326
|
|
dxy : 0.049033
|
|
|
|
6 N s : 3.058783 s : 3.058783
|
|
pz : 1.434082 p : 3.794851
|
|
px : 1.175694
|
|
py : 1.185075
|
|
dz2 : 0.005177 d : 0.075387
|
|
dxz : 0.012034
|
|
dyz : 0.010194
|
|
dx2y2 : 0.024573
|
|
dxy : 0.023408
|
|
|
|
7 C s : 2.876392 s : 2.876392
|
|
pz : 1.017464 p : 2.942178
|
|
px : 1.013095
|
|
py : 0.911618
|
|
dz2 : 0.009937 d : 0.141417
|
|
dxz : 0.008111
|
|
dyz : 0.025986
|
|
dx2y2 : 0.049818
|
|
dxy : 0.047565
|
|
|
|
8 N s : 3.266405 s : 3.266405
|
|
pz : 1.202408 p : 3.825452
|
|
px : 1.111157
|
|
py : 1.511887
|
|
dz2 : 0.006256 d : 0.054481
|
|
dxz : 0.008130
|
|
dyz : 0.006101
|
|
dx2y2 : 0.010617
|
|
dxy : 0.023377
|
|
|
|
9 H s : 0.772256 s : 0.772256
|
|
pz : 0.034959 p : 0.118836
|
|
px : 0.052610
|
|
py : 0.031267
|
|
|
|
10 O s : 3.558989 s : 3.558989
|
|
pz : 1.416859 p : 4.595109
|
|
px : 1.492954
|
|
py : 1.685296
|
|
dz2 : 0.004351 d : 0.030332
|
|
dxz : 0.005932
|
|
dyz : 0.001342
|
|
dx2y2 : 0.008653
|
|
dxy : 0.010054
|
|
|
|
11 O s : 3.552839 s : 3.552839
|
|
pz : 1.414626 p : 4.599411
|
|
px : 1.741144
|
|
py : 1.443640
|
|
dz2 : 0.004244 d : 0.030187
|
|
dxz : 0.000113
|
|
dyz : 0.007260
|
|
dx2y2 : 0.012627
|
|
dxy : 0.005944
|
|
|
|
12 C s : 2.834961 s : 2.834961
|
|
pz : 1.089427 p : 3.074117
|
|
px : 1.049689
|
|
py : 0.935001
|
|
dz2 : 0.018092 d : 0.099622
|
|
dxz : 0.005684
|
|
dyz : 0.029447
|
|
dx2y2 : 0.025643
|
|
dxy : 0.020756
|
|
|
|
13 H s : 0.897357 s : 0.897357
|
|
pz : 0.016019 p : 0.070411
|
|
px : 0.043282
|
|
py : 0.011110
|
|
|
|
14 H s : 0.894917 s : 0.894917
|
|
pz : 0.016413 p : 0.070655
|
|
px : 0.045392
|
|
py : 0.008850
|
|
|
|
15 H s : 0.888879 s : 0.888879
|
|
pz : 0.020266 p : 0.056092
|
|
px : 0.012945
|
|
py : 0.022881
|
|
|
|
16 H s : 0.896390 s : 0.896390
|
|
pz : 0.035555 p : 0.061835
|
|
px : 0.011526
|
|
py : 0.014754
|
|
|
|
17 H s : 0.767998 s : 0.767998
|
|
pz : 0.037467 p : 0.119418
|
|
px : 0.014299
|
|
py : 0.067652
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 N 7.1799 7.0000 -0.1799 3.1345 3.1345 0.0000
|
|
1 C 5.8343 6.0000 0.1657 4.3467 4.3467 -0.0000
|
|
2 N 7.1375 7.0000 -0.1375 3.2136 3.2136 -0.0000
|
|
3 C 5.8572 6.0000 0.1428 4.2717 4.2717 -0.0000
|
|
4 C 6.0412 6.0000 -0.0412 3.6534 3.6534 -0.0000
|
|
5 C 5.9318 6.0000 0.0682 4.0660 4.0660 -0.0000
|
|
6 N 7.1907 7.0000 -0.1907 3.5390 3.5390 0.0000
|
|
7 C 5.8649 6.0000 0.1351 3.9272 3.9272 -0.0000
|
|
8 N 7.1824 7.0000 -0.1824 3.1167 3.1167 -0.0000
|
|
9 H 0.8426 1.0000 0.1574 1.0117 1.0117 0.0000
|
|
10 O 8.1869 8.0000 -0.1869 2.3345 2.3345 -0.0000
|
|
11 O 8.1756 8.0000 -0.1756 2.3768 2.3768 -0.0000
|
|
12 C 5.9591 6.0000 0.0409 3.9247 3.9247 -0.0000
|
|
13 H 0.9557 1.0000 0.0443 0.9915 0.9915 -0.0000
|
|
14 H 0.9527 1.0000 0.0473 0.9991 0.9991 -0.0000
|
|
15 H 0.9275 1.0000 0.0725 1.0017 1.0017 -0.0000
|
|
16 H 0.9388 1.0000 0.0612 0.9862 0.9862 -0.0000
|
|
17 H 0.8414 1.0000 0.1586 1.0046 1.0046 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-N , 1-C ) : 1.0500 B( 0-N , 3-C ) : 1.0376 B( 0-N , 9-H ) : 0.8915
|
|
B( 1-C , 2-N ) : 1.0433 B( 1-C , 10-O ) : 2.1281 B( 2-N , 5-C ) : 1.1129
|
|
B( 2-N , 17-H ) : 0.9021 B( 3-C , 4-C ) : 0.9991 B( 3-C , 11-O ) : 2.1388
|
|
B( 4-C , 5-C ) : 1.3240 B( 4-C , 6-N ) : 1.1346 B( 5-C , 8-N ) : 1.4307
|
|
B( 6-N , 7-C ) : 1.2282 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5165
|
|
B( 7-C , 14-H ) : 0.9677 B( 12-C , 13-H ) : 0.9614 B( 12-C , 15-H ) : 0.9477
|
|
B( 12-C , 16-H ) : 0.9538
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 21 sec
|
|
|
|
Total time .... 21.801 sec
|
|
Sum of individual times .... 20.775 sec ( 95.3%)
|
|
|
|
SCF preparation .... 0.058 sec ( 0.3%)
|
|
Fock matrix formation .... 20.530 sec ( 94.2%)
|
|
Startup .... 0.003 sec ( 0.0% of F)
|
|
Split-RI-J .... 7.673 sec ( 37.4% of F)
|
|
XC integration .... 13.776 sec ( 67.1% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 5.062 sec ( 36.7% of XC)
|
|
Density eval. .... 3.294 sec ( 23.9% of XC)
|
|
XC-Functional eval. .... 0.832 sec ( 6.0% of XC)
|
|
XC-Potential eval. .... 4.011 sec ( 29.1% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.019 sec ( 0.1%)
|
|
Total Energy calculation .... 0.004 sec ( 0.0%)
|
|
Population analysis .... 0.006 sec ( 0.0%)
|
|
Orbital Transformation .... 0.013 sec ( 0.1%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.076 sec ( 0.4%)
|
|
SOSCF solution .... 0.068 sec ( 0.3%)
|
|
Finished LeanSCF after 21.8 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.2 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021365223
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.655645712474
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.1 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000326702 0.000141680 -0.000030311
|
|
2 C : 0.000385974 -0.000158708 -0.000037135
|
|
3 N : 0.000214121 -0.000334388 -0.000068693
|
|
4 C : 0.000271286 0.000356079 -0.000008513
|
|
5 C : -0.000103986 0.000022061 0.000008862
|
|
6 C : -0.000118033 -0.000280077 -0.000020908
|
|
7 N : -0.000362947 0.000031624 0.000047099
|
|
8 C : -0.000372619 -0.000151971 0.000033550
|
|
9 N : -0.000290101 -0.000365629 -0.000000753
|
|
10 H : 0.000149646 0.000088827 -0.000029360
|
|
11 O : 0.000348673 -0.000166285 -0.000008434
|
|
12 O : 0.000231098 0.000459128 0.000008312
|
|
13 C : -0.000367618 0.000379648 0.000076013
|
|
14 H : -0.000080711 0.000071027 0.000010059
|
|
15 H : -0.000098690 -0.000059998 0.000006897
|
|
16 H : -0.000092458 0.000074418 0.000014497
|
|
17 H : -0.000086976 0.000082838 0.000052164
|
|
18 H : 0.000046638 -0.000190274 -0.000053345
|
|
|
|
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 ... 0.0014538381
|
|
RMS gradient ... 0.0001978423
|
|
MAX gradient ... 0.0004591276
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : 0.048051831 0.037473560 -0.005447183
|
|
2 C : -0.023315150 0.012517610 0.015395555
|
|
3 N : 0.016852817 -0.050745741 -0.015363785
|
|
4 C : -0.013466335 -0.007382414 0.005698832
|
|
5 C : 0.004612582 0.008340440 -0.002747770
|
|
6 C : 0.027047889 0.015298892 0.007156612
|
|
7 N : -0.001141188 0.039248376 0.003167539
|
|
8 C : -0.064978093 0.010116268 0.009546955
|
|
9 N : -0.004867516 -0.001666745 0.002342665
|
|
10 H : 0.003431230 0.006096887 -0.007350440
|
|
11 O : 0.004324106 -0.003031805 0.002576521
|
|
12 O : 0.002883026 -0.011857904 -0.000216556
|
|
13 C : -0.027311702 -0.088120028 0.001344855
|
|
14 H : 0.018318908 0.011860369 0.002827596
|
|
15 H : 0.001535271 -0.005096906 -0.000598300
|
|
16 H : 0.010183667 0.025266011 -0.016937268
|
|
17 H : 0.002539965 0.009352644 0.006571230
|
|
18 H : -0.004701307 -0.007669513 -0.007967060
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000100974 -0.0000005316 0.0001659332
|
|
|
|
Norm of the Cartesian gradient ... 0.1605649259
|
|
RMS gradient ... 0.0218501188
|
|
MAX gradient ... 0.0881200281
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.060 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.258 sec ( 2.8%)
|
|
RI-J Coulomb gradient .... 1.650 sec ( 18.2%)
|
|
XC gradient .... 7.122 sec ( 78.6%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.655645712 Eh
|
|
Current gradient norm .... 0.160564926 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 .... 0.947864081
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.034219226 0.016774876 0.016826855 0.016961204 0.017736025
|
|
Length of the computed step .... 0.336203148
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.015590
|
|
iter: 5 x= 0.006225 g= 402.654429 f(x)= 1.567970
|
|
iter: 10 x= -0.048134 g= 1.639655 f(x)= 0.018910
|
|
iter: 15 x= -0.051931 g= 0.935470 f(x)= 0.000000
|
|
The output lambda is .... -0.051931 (15 iterations)
|
|
The final length of the internal step .... 0.300000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0314485451
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0480899711 RMS(Int)= 0.6590126467
|
|
done
|
|
Storing new coordinates .... done
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
RMS gradient 0.0127805775 0.0001000000 NO
|
|
MAX gradient 0.0390462922 0.0003000000 NO
|
|
RMS step 0.0314485451 0.0020000000 NO
|
|
MAX step 0.1012510335 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0536 Max(Angles) 3.82
|
|
Max(Dihed) 3.73 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(C 1,N 0) 1.4456 0.025315 -0.0262 1.4194
|
|
2. B(N 2,C 1) 1.4427 0.028376 -0.0292 1.4135
|
|
3. B(C 3,N 0) 1.4419 0.015549 -0.0160 1.4259
|
|
4. B(C 4,C 3) 1.4528 0.009258 -0.0090 1.4437
|
|
5. B(C 5,C 4) 1.4001 0.005947 -0.0045 1.3956
|
|
6. B(C 5,N 2) 1.4137 0.029181 -0.0273 1.3863
|
|
7. B(N 6,C 4) 1.4115 0.029501 -0.0269 1.3845
|
|
8. B(C 7,N 6) 1.3881 0.013237 -0.0115 1.3766
|
|
9. B(N 8,C 7) 1.3588 0.022861 -0.0183 1.3405
|
|
10. B(N 8,C 5) 1.3914 0.032448 -0.0284 1.3630
|
|
11. B(H 9,N 0) 1.0300 0.007583 -0.0088 1.0212
|
|
12. B(O 10,C 1) 1.2235 0.005290 -0.0026 1.2209
|
|
13. B(O 11,C 3) 1.2221 -0.011897 0.0058 1.2279
|
|
14. B(C 12,N 6) 1.3889 -0.039046 0.0337 1.4226
|
|
15. B(H 13,C 12) 1.0781 -0.018255 0.0226 1.1006
|
|
16. B(H 14,C 7) 1.0944 -0.000839 0.0011 1.0955
|
|
17. B(H 15,C 12) 1.1757 0.031872 -0.0536 1.1221
|
|
18. B(H 16,C 12) 1.1312 0.010126 -0.0148 1.1164
|
|
19. B(H 17,N 2) 1.0300 0.009313 -0.0109 1.0191
|
|
20. A(C 1,N 0,C 3) 121.86 -0.027462 3.82 125.68
|
|
21. A(C 1,N 0,H 9) 119.07 0.016144 -2.27 116.80
|
|
22. A(C 3,N 0,H 9) 119.07 0.011318 -1.55 117.52
|
|
23. A(N 2,C 1,O 10) 119.68 -0.012207 1.59 121.27
|
|
24. A(N 0,C 1,O 10) 120.06 -0.010449 1.38 121.45
|
|
25. A(N 0,C 1,N 2) 120.09 0.022418 -2.84 117.25
|
|
26. A(C 1,N 2,H 17) 122.27 0.014969 -2.10 120.17
|
|
27. A(C 5,N 2,H 17) 122.27 0.005713 -0.73 121.54
|
|
28. A(C 1,N 2,C 5) 115.46 -0.020682 2.83 118.29
|
|
29. A(N 0,C 3,C 4) 113.86 0.019386 -2.36 111.50
|
|
30. A(C 4,C 3,O 11) 126.18 -0.006975 0.86 127.04
|
|
31. A(N 0,C 3,O 11) 119.96 -0.012406 1.50 121.45
|
|
32. A(C 3,C 4,N 6) 131.28 0.001947 -0.30 130.98
|
|
33. A(C 3,C 4,C 5) 123.27 -0.003010 0.33 123.60
|
|
34. A(C 5,C 4,N 6) 105.45 0.001062 -0.03 105.42
|
|
35. A(N 2,C 5,C 4) 122.56 0.008270 -0.94 121.62
|
|
36. A(C 4,C 5,N 8) 109.57 -0.014353 1.77 111.34
|
|
37. A(N 2,C 5,N 8) 127.80 0.006046 -0.77 127.02
|
|
38. A(C 7,N 6,C 12) 123.29 -0.019620 2.40 125.69
|
|
39. A(C 4,N 6,C 12) 128.54 0.003272 -0.42 128.13
|
|
40. A(C 4,N 6,C 7) 108.13 0.016370 -2.00 106.14
|
|
41. A(N 6,C 7,N 8) 109.45 -0.025300 3.12 112.57
|
|
42. A(N 8,C 7,H 14) 124.09 0.007180 -0.76 123.33
|
|
43. A(N 6,C 7,H 14) 126.46 0.018120 -2.36 124.10
|
|
44. A(C 5,N 8,C 7) 107.40 0.022219 -2.86 104.54
|
|
45. A(H 15,C 12,H 16) 100.73 -0.007067 1.69 102.42
|
|
46. A(H 13,C 12,H 16) 107.70 -0.005991 0.50 108.20
|
|
47. A(N 6,C 12,H 16) 113.98 0.001881 -0.40 113.57
|
|
48. A(H 13,C 12,H 15) 104.82 -0.008078 1.32 106.14
|
|
49. A(N 6,C 12,H 15) 110.93 -0.001109 0.31 111.25
|
|
50. A(N 6,C 12,H 13) 117.07 0.016135 -2.63 114.44
|
|
51. D(N 2,C 1,N 0,C 3) 19.11 0.003778 -2.52 16.58
|
|
52. D(N 2,C 1,N 0,H 9) -160.89 0.006022 -3.73 -164.62
|
|
53. D(O 10,C 1,N 0,H 9) 14.41 0.002083 -1.72 12.69
|
|
54. D(O 10,C 1,N 0,C 3) -165.59 -0.000161 -0.52 -166.11
|
|
55. D(H 17,N 2,C 1,N 0) 160.49 -0.006179 3.40 163.89
|
|
56. D(C 5,N 2,C 1,N 0) -19.51 -0.005284 3.18 -16.33
|
|
57. D(C 5,N 2,C 1,O 10) 165.17 -0.001435 1.20 166.36
|
|
58. D(H 17,N 2,C 1,O 10) -14.83 -0.002330 1.41 -13.43
|
|
59. D(O 11,C 3,N 0,H 9) -8.45 -0.001396 1.57 -6.88
|
|
60. D(O 11,C 3,N 0,C 1) 171.55 0.000848 0.37 171.92
|
|
61. D(C 4,C 3,N 0,C 1) -9.33 0.001079 0.69 -8.64
|
|
62. D(C 4,C 3,N 0,H 9) 170.67 -0.001164 1.89 172.56
|
|
63. D(N 6,C 4,C 3,N 0) -178.57 0.000597 -0.74 -179.31
|
|
64. D(C 5,C 4,C 3,O 11) -179.42 0.001425 -0.09 -179.51
|
|
65. D(C 5,C 4,C 3,N 0) 1.52 0.001210 -0.44 1.09
|
|
66. D(N 6,C 4,C 3,O 11) 0.48 0.000811 -0.39 0.09
|
|
67. D(N 8,C 5,C 4,N 6) -0.30 -0.000811 0.40 0.10
|
|
68. D(N 2,C 5,C 4,N 6) 176.76 -0.001412 1.38 178.13
|
|
69. D(N 2,C 5,C 4,C 3) -3.32 -0.001888 1.14 -2.18
|
|
70. D(N 8,C 5,N 2,H 17) 8.53 -0.000038 -0.95 7.58
|
|
71. D(N 8,C 5,N 2,C 1) -171.47 -0.000932 -0.74 -172.20
|
|
72. D(N 8,C 5,C 4,C 3) 179.62 -0.001287 0.16 179.79
|
|
73. D(C 4,C 5,N 2,H 17) -167.96 0.001279 -2.19 -170.15
|
|
74. D(C 4,C 5,N 2,C 1) 12.04 0.000385 -1.98 10.06
|
|
75. D(C 12,N 6,C 4,C 5) 178.19 0.000805 -0.55 177.64
|
|
76. D(C 12,N 6,C 4,C 3) -1.72 0.001341 -0.29 -2.01
|
|
77. D(C 7,N 6,C 4,C 5) 0.37 0.000542 -0.39 -0.02
|
|
78. D(C 7,N 6,C 4,C 3) -179.54 0.001078 -0.13 -179.67
|
|
79. D(H 14,C 7,N 6,C 4) 179.96 0.000090 0.03 179.99
|
|
80. D(N 8,C 7,N 6,C 12) -178.28 -0.000671 0.44 -177.84
|
|
81. D(N 8,C 7,N 6,C 4) -0.32 0.000127 0.22 -0.10
|
|
82. D(H 14,C 7,N 6,C 12) 2.01 -0.000708 0.24 2.25
|
|
83. D(C 5,N 8,C 7,H 14) 179.85 -0.000577 0.22 180.07
|
|
84. D(C 5,N 8,C 7,N 6) 0.13 -0.000654 0.03 0.16
|
|
85. D(C 7,N 8,C 5,C 4) 0.12 0.000934 -0.28 -0.16
|
|
86. D(C 7,N 8,C 5,N 2) -176.75 0.001544 -1.32 -178.07
|
|
87. D(H 16,C 12,N 6,C 4) -69.26 0.006195 -1.55 -70.82
|
|
88. D(H 15,C 12,N 6,C 7) -138.90 -0.001126 0.24 -138.66
|
|
89. D(H 15,C 12,N 6,C 4) 43.58 -0.002216 0.51 44.10
|
|
90. D(H 13,C 12,N 6,C 7) -18.69 -0.000951 0.31 -18.38
|
|
91. D(H 13,C 12,N 6,C 4) 163.79 -0.002041 0.59 164.38
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.280 %)
|
|
Internal coordinates : 0.000 s ( 2.053 %)
|
|
B/P matrices and projection : 0.001 s (28.027 %)
|
|
Hessian update/contruction : 0.000 s (10.827 %)
|
|
Making the step : 0.001 s (37.307 %)
|
|
Converting the step to Cartesian: 0.000 s ( 3.600 %)
|
|
Storing new data : 0.000 s ( 1.307 %)
|
|
Checking convergence : 0.000 s ( 1.173 %)
|
|
Final printing : 0.001 s (14.400 %)
|
|
Total time : 0.004 s
|
|
|
|
Time for energy+gradient : 32.770 s
|
|
Time for complete geometry iter : 32.800 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.526583 0.665805 -0.226026
|
|
C 1.688080 -0.744532 -0.227121
|
|
N 0.516947 -1.529567 -0.327951
|
|
C 0.306650 1.363355 0.015964
|
|
C -0.817788 0.459494 0.070016
|
|
C -0.703885 -0.923809 -0.074258
|
|
N -2.167071 0.699155 0.267273
|
|
C -2.783358 -0.531320 0.231872
|
|
N -1.918508 -1.534294 0.023929
|
|
H 2.363678 1.225063 -0.397120
|
|
O 2.794850 -1.258918 -0.193951
|
|
O 0.281034 2.584405 0.142924
|
|
C -2.811380 1.943286 0.513615
|
|
H -3.902538 1.926716 0.370448
|
|
H -3.861100 -0.682233 0.357608
|
|
H -2.419678 2.745631 -0.166059
|
|
H -2.599675 2.362315 1.526494
|
|
H 0.581139 -2.515303 -0.578670
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.884825 1.258189 -0.427127
|
|
1 C 6.0000 0 12.011 3.190009 -1.406961 -0.429196
|
|
2 N 7.0000 0 14.007 0.976888 -2.890463 -0.619737
|
|
3 C 6.0000 0 12.011 0.579484 2.576368 0.030168
|
|
4 C 6.0000 0 12.011 -1.545395 0.868319 0.132311
|
|
5 C 6.0000 0 12.011 -1.330150 -1.745746 -0.140328
|
|
6 N 7.0000 0 14.007 -4.095171 1.321211 0.505073
|
|
7 C 6.0000 0 12.011 -5.259785 -1.004049 0.438175
|
|
8 N 7.0000 0 14.007 -3.625455 -2.899395 0.045220
|
|
9 H 1.0000 0 1.008 4.466704 2.315034 -0.750449
|
|
10 O 8.0000 0 15.999 5.281501 -2.379010 -0.366514
|
|
11 O 8.0000 0 15.999 0.531078 4.883818 0.270087
|
|
12 C 6.0000 0 12.011 -5.312738 3.672279 0.970592
|
|
13 H 1.0000 0 1.008 -7.374728 3.640966 0.700046
|
|
14 H 1.0000 0 1.008 -7.296422 -1.289234 0.675780
|
|
15 H 1.0000 0 1.008 -4.572529 5.188491 -0.313806
|
|
16 H 1.0000 0 1.008 -4.912675 4.464129 2.884655
|
|
17 H 1.0000 0 1.008 1.098194 -4.753234 -1.093527
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.419553439977 0.00000000 0.00000000
|
|
N 2 1 0 1.413505990065 117.23057501 0.00000000
|
|
C 1 2 3 1.425964393382 125.69434641 16.60745856
|
|
C 4 1 2 1.443691800319 111.49497154 351.40298859
|
|
C 3 2 1 1.386266224285 118.28874458 343.64990425
|
|
N 5 4 1 1.384525925243 130.99534286 180.66354944
|
|
C 7 5 4 1.376637754120 106.13465942 180.36203870
|
|
N 8 7 5 1.340583035321 112.57590096 359.91058419
|
|
H 1 2 3 1.021161421252 116.79020778 195.41969725
|
|
O 2 1 3 1.220915041307 121.44533469 177.27325348
|
|
O 4 1 2 1.227899945983 121.45594128 171.93788819
|
|
C 7 5 4 1.422561408889 128.13028596 358.01831682
|
|
H 13 7 5 1.100635092828 114.41420487 164.37584291
|
|
H 8 7 5 1.095495977830 124.09733616 179.98504348
|
|
H 13 7 5 1.122115814315 111.24466180 44.10531347
|
|
H 13 7 5 1.116390553432 113.54611958 289.20715934
|
|
H 3 2 1 1.019144553736 120.16808081 163.83533086
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.682567234023 0.00000000 0.00000000
|
|
N 2 1 0 2.671139209880 117.23057501 0.00000000
|
|
C 1 2 3 2.694682180215 125.69434641 16.60745856
|
|
C 4 1 2 2.728182124391 111.49497154 351.40298859
|
|
C 3 2 1 2.619663512604 118.28874458 343.64990425
|
|
N 5 4 1 2.616374824024 130.99534286 180.66354944
|
|
C 7 5 4 2.601468340903 106.13465942 180.36203870
|
|
N 8 7 5 2.533334796538 112.57590096 359.91058419
|
|
H 1 2 3 1.929715424692 116.79020778 195.41969725
|
|
O 2 1 3 2.307195060856 121.44533469 177.27325348
|
|
O 4 1 2 2.320394617764 121.45594128 171.93788819
|
|
C 7 5 4 2.688251471486 128.13028596 358.01831682
|
|
H 13 7 5 2.079898898827 114.41420487 164.37584291
|
|
H 8 7 5 2.070187378910 124.09733616 179.98504348
|
|
H 13 7 5 2.120491579597 111.24466180 44.10531347
|
|
H 13 7 5 2.109672404483 113.54611958 289.20715934
|
|
H 3 2 1 1.925904097438 120.16808081 163.83533086
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3638
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9560
|
|
la=0 lb=0: 1034 shell pairs
|
|
la=1 lb=0: 1298 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 487 shell pairs
|
|
la=2 lb=1: 323 shell pairs
|
|
la=2 lb=2: 69 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 693.781890775320 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.367e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 91556
|
|
Total number of batches ... 1439
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5086
|
|
Grids setup in 0.9 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.1 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6519513845656775 0.00e+00 3.93e-04 5.82e-03 1.15e-02 0.700 1.8
|
|
2 -600.6533018576429868 -1.35e-03 3.34e-04 5.03e-03 8.54e-03 0.700 1.3
|
|
***Turning on AO-DIIS***
|
|
3 -600.6542737963203535 -9.72e-04 2.44e-04 3.56e-03 5.89e-03 0.700 1.3
|
|
4 -600.6549426755815375 -6.69e-04 5.95e-04 8.75e-03 4.13e-03 0.000 1.3
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -600.6565027590132786 -1.56e-03 4.14e-05 1.10e-03 9.83e-04 1.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -600.6565045052130927 -1.75e-06 7.21e-05 2.22e-03 2.64e-04 1.5
|
|
7 -600.6564892584295876 1.52e-05 5.52e-05 1.71e-03 8.00e-04 1.3
|
|
8 -600.6565066727993099 -1.74e-05 2.63e-05 7.05e-04 1.08e-04 1.4
|
|
9 -600.6565051088945211 1.56e-06 1.84e-05 5.42e-04 2.51e-04 1.3
|
|
10 -600.6565071270005092 -2.02e-06 9.11e-06 2.36e-04 4.23e-05 1.3
|
|
11 -600.6565069310121316 1.96e-07 6.34e-06 1.57e-04 8.74e-05 1.3
|
|
12 -600.6565071666462927 -2.36e-07 2.96e-06 7.86e-05 1.06e-05 1.2
|
|
13 -600.6565071427654630 2.39e-08 1.99e-06 6.15e-05 2.53e-05 1.1
|
|
14 -600.6565071723201754 -2.96e-08 8.06e-07 2.14e-05 3.43e-06 1.1
|
|
15 -600.6565071711587507 1.16e-09 5.34e-07 1.61e-05 5.97e-06 1.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 15 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.65650717540132 Eh -16344.69451 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 693.78189077532022 Eh 18878.76503 eV
|
|
Electronic Energy : -1294.43839795072154 Eh -35223.45953 eV
|
|
One Electron Energy: -2193.77816595177410 Eh -59695.73877 eV
|
|
Two Electron Energy: 899.33976800105256 Eh 24472.27923 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.72314547806309 Eh -32537.28095 eV
|
|
Kinetic Energy : 595.06663830266177 Eh 16192.58644 eV
|
|
Virial Ratio : 2.00939368553526
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000016021924 electrons
|
|
N(Beta) : 43.000016021924 electrons
|
|
N(Total) : 86.000032043849 electrons
|
|
E(X) : -75.929214865481 Eh
|
|
E(C) : -2.943423228901 Eh
|
|
E(XC) : -78.872638094382 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.1614e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.6063e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 5.3350e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 9.8330e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 5.9737e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 7.6543e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 20 sec
|
|
Finished LeanSCF after 20.7 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021565699
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.678072874883
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec)
|
|
XC gradient ... done ( 8.1 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000321094 0.000126216 -0.000032220
|
|
2 C : 0.000384634 -0.000161907 -0.000039194
|
|
3 N : 0.000214499 -0.000312879 -0.000062171
|
|
4 C : 0.000264729 0.000354616 -0.000010488
|
|
5 C : -0.000177355 -0.000031508 0.000011044
|
|
6 C : -0.000311860 -0.000198590 0.000011818
|
|
7 N : -0.000343853 0.000007807 0.000041172
|
|
8 C : -0.000129324 -0.000153734 0.000000001
|
|
9 N : -0.000290023 -0.000372629 -0.000003872
|
|
10 H : 0.000157643 0.000089496 -0.000026932
|
|
11 O : 0.000351213 -0.000166627 -0.000011959
|
|
12 O : 0.000232285 0.000464139 0.000005802
|
|
13 C : -0.000383628 0.000360364 0.000091412
|
|
14 H : -0.000079240 0.000072837 0.000011298
|
|
15 H : -0.000092899 -0.000060914 0.000005775
|
|
16 H : -0.000082118 0.000095553 -0.000001207
|
|
17 H : -0.000086417 0.000086696 0.000059333
|
|
18 H : 0.000050620 -0.000198937 -0.000049612
|
|
|
|
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 ... 0.0014265073
|
|
RMS gradient ... 0.0001941231
|
|
MAX gradient ... 0.0004641393
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : 0.027766243 0.017707670 -0.002980884
|
|
2 C : -0.013427119 0.008496456 0.008274512
|
|
3 N : 0.005949782 -0.028386243 -0.007998806
|
|
4 C : -0.007476293 -0.006806054 0.003087804
|
|
5 C : -0.005130458 0.000769033 -0.002318639
|
|
6 C : 0.006716119 0.007973119 0.006718793
|
|
7 N : 0.010956836 0.019175233 -0.000398499
|
|
8 C : -0.017849956 0.003794666 0.002591899
|
|
9 N : -0.000161318 -0.001092947 0.001287694
|
|
10 H : -0.002622033 0.000730110 -0.005623122
|
|
11 O : -0.001721087 -0.000562631 0.003851968
|
|
12 O : 0.000448156 -0.003445306 0.001144031
|
|
13 C : -0.005593594 -0.041038854 -0.000923517
|
|
14 H : 0.002737289 0.009247151 0.000370916
|
|
15 H : 0.001774519 -0.004149184 -0.000522559
|
|
16 H : 0.000693368 0.008992949 -0.001619477
|
|
17 H : 0.000568359 0.007024981 0.000271549
|
|
18 H : -0.003628814 0.001569852 -0.005213662
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000410752 -0.0000425226 0.0000683536
|
|
|
|
Norm of the Cartesian gradient ... 0.0743307659
|
|
RMS gradient ... 0.0101151360
|
|
MAX gradient ... 0.0410388543
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 10.167 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.318 sec ( 3.1%)
|
|
RI-J Coulomb gradient .... 1.755 sec ( 17.3%)
|
|
XC gradient .... 8.059 sec ( 79.3%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.678072875 Eh
|
|
Current gradient norm .... 0.074330766 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 .... 0.924694916
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.012121344 0.016773368 0.016845777 0.017240819 0.017833452
|
|
Length of the computed step .... 0.411713047
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.015388
|
|
iter: 5 x= 0.007556 g= 821.964698 f(x)= 2.576353
|
|
iter: 10 x= -0.025816 g= 4.552914 f(x)= 0.023636
|
|
iter: 15 x= -0.027080 g= 2.935154 f(x)= 0.000000
|
|
The output lambda is .... -0.027080 (15 iterations)
|
|
The final length of the internal step .... 0.300000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0314485451
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0382300192 RMS(Int)= 0.0313713296
|
|
Iter 5: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000061
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.006365764
|
|
Previously predicted energy change .... -0.018558839
|
|
Actually observed energy change .... -0.022427162
|
|
Ratio of predicted to observed change .... 1.208435644
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0224271624 0.0000050000 NO
|
|
RMS gradient 0.0048914542 0.0001000000 NO
|
|
MAX gradient 0.0150037065 0.0003000000 NO
|
|
RMS step 0.0314485451 0.0020000000 NO
|
|
MAX step 0.0969021635 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0211 Max(Angles) 3.48
|
|
Max(Dihed) 5.55 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4196 0.008556 -0.0149 1.4046
|
|
2. B(N 2,C 1) 1.4135 0.010517 -0.0179 1.3956
|
|
3. B(C 3,N 0) 1.4260 0.005240 -0.0094 1.4166
|
|
4. B(C 4,C 3) 1.4437 0.001026 -0.0023 1.4414
|
|
5. B(C 5,C 4) 1.3955 0.000916 -0.0011 1.3943
|
|
6. B(C 5,N 2) 1.3863 0.006856 -0.0111 1.3751
|
|
7. B(N 6,C 4) 1.3845 0.001585 -0.0035 1.3811
|
|
8. B(C 7,N 6) 1.3766 0.005793 -0.0086 1.3680
|
|
9. B(N 8,C 7) 1.3406 0.004154 -0.0064 1.3342
|
|
10. B(N 8,C 5) 1.3630 0.005189 -0.0085 1.3545
|
|
11. B(H 9,N 0) 1.0212 -0.000808 0.0011 1.0223
|
|
12. B(O 10,C 1) 1.2209 -0.001219 0.0007 1.2216
|
|
13. B(O 11,C 3) 1.2279 -0.003317 0.0029 1.2308
|
|
14. B(C 12,N 6) 1.4226 -0.013401 0.0197 1.4423
|
|
15. B(H 13,C 12) 1.1006 -0.002902 0.0064 1.1070
|
|
16. B(H 14,C 7) 1.0955 -0.001234 0.0026 1.0981
|
|
17. B(H 15,C 12) 1.1221 0.007653 -0.0211 1.1011
|
|
18. B(H 16,C 12) 1.1164 0.002992 -0.0073 1.1091
|
|
19. B(H 17,N 2) 1.0191 -0.000464 0.0004 1.0196
|
|
20. A(C 1,N 0,C 3) 125.69 -0.015004 3.48 129.17
|
|
21. A(C 1,N 0,H 9) 116.79 0.008974 -2.09 114.70
|
|
22. A(C 3,N 0,H 9) 117.51 0.006054 -1.39 116.12
|
|
23. A(N 2,C 1,O 10) 121.27 -0.007873 1.58 122.85
|
|
24. A(N 0,C 1,O 10) 121.45 -0.005434 1.13 122.57
|
|
25. A(N 0,C 1,N 2) 117.23 0.013225 -2.61 114.62
|
|
26. A(C 1,N 2,H 17) 120.17 0.008710 -2.09 118.08
|
|
27. A(C 5,N 2,H 17) 121.54 0.002614 -0.62 120.93
|
|
28. A(C 1,N 2,C 5) 118.29 -0.011324 2.70 120.99
|
|
29. A(N 0,C 3,C 4) 111.49 0.007866 -1.57 109.93
|
|
30. A(C 4,C 3,O 11) 127.05 -0.003728 0.73 127.78
|
|
31. A(N 0,C 3,O 11) 121.46 -0.004137 0.84 122.30
|
|
32. A(C 3,C 4,N 6) 131.00 -0.001868 0.28 131.27
|
|
33. A(C 3,C 4,C 5) 123.59 0.000442 -0.06 123.52
|
|
34. A(C 5,C 4,N 6) 105.42 0.001425 -0.22 105.20
|
|
35. A(N 2,C 5,C 4) 121.60 0.003950 -0.66 120.94
|
|
36. A(C 4,C 5,N 8) 111.34 -0.002866 0.64 111.97
|
|
37. A(N 2,C 5,N 8) 127.03 -0.001110 0.08 127.12
|
|
38. A(C 7,N 6,C 12) 125.69 -0.007518 1.55 127.24
|
|
39. A(C 4,N 6,C 12) 128.13 0.004588 -0.91 127.22
|
|
40. A(C 4,N 6,C 7) 106.13 0.002953 -0.65 105.49
|
|
41. A(N 6,C 7,N 8) 112.58 -0.005994 1.24 113.82
|
|
42. A(N 8,C 7,H 14) 123.33 -0.001526 0.43 123.76
|
|
43. A(N 6,C 7,H 14) 124.10 0.007521 -1.67 122.42
|
|
44. A(C 5,N 8,C 7) 104.54 0.004483 -1.01 103.52
|
|
45. A(H 15,C 12,H 16) 102.41 -0.007836 2.74 105.16
|
|
46. A(H 13,C 12,H 16) 108.16 -0.004964 0.73 108.89
|
|
47. A(N 6,C 12,H 16) 113.55 0.003915 -1.10 112.45
|
|
48. A(H 13,C 12,H 15) 106.14 -0.007371 1.99 108.14
|
|
49. A(N 6,C 12,H 15) 111.24 0.001891 -0.27 110.97
|
|
50. A(N 6,C 12,H 13) 114.41 0.011476 -3.05 111.36
|
|
51. D(N 2,C 1,N 0,C 3) 16.61 0.003091 -3.99 12.62
|
|
52. D(N 2,C 1,N 0,H 9) -164.58 0.004599 -5.55 -170.13
|
|
53. D(O 10,C 1,N 0,H 9) 12.69 0.002476 -3.97 8.73
|
|
54. D(O 10,C 1,N 0,C 3) -166.12 0.000968 -2.40 -168.52
|
|
55. D(H 17,N 2,C 1,N 0) 163.84 -0.004540 5.08 168.92
|
|
56. D(C 5,N 2,C 1,N 0) -16.35 -0.004152 4.79 -11.56
|
|
57. D(C 5,N 2,C 1,O 10) 166.37 -0.002102 3.23 169.60
|
|
58. D(H 17,N 2,C 1,O 10) -13.44 -0.002490 3.52 -9.92
|
|
59. D(O 11,C 3,N 0,H 9) -6.87 -0.001614 2.76 -4.11
|
|
60. D(O 11,C 3,N 0,C 1) 171.94 -0.000068 1.19 173.13
|
|
61. D(C 4,C 3,N 0,C 1) -8.60 0.000026 1.26 -7.34
|
|
62. D(C 4,C 3,N 0,H 9) 172.60 -0.001520 2.83 175.43
|
|
63. D(N 6,C 4,C 3,N 0) -179.34 0.000412 -0.51 -179.84
|
|
64. D(C 5,C 4,C 3,O 11) -179.49 0.000783 -0.22 -179.71
|
|
65. D(C 5,C 4,C 3,N 0) 1.08 0.000679 -0.29 0.79
|
|
66. D(N 6,C 4,C 3,O 11) 0.09 0.000516 -0.43 -0.34
|
|
67. D(N 8,C 5,C 4,N 6) 0.09 -0.000249 0.14 0.23
|
|
68. D(N 2,C 5,C 4,N 6) 178.14 -0.001038 1.42 179.56
|
|
69. D(N 2,C 5,C 4,C 3) -2.19 -0.001258 1.25 -0.94
|
|
70. D(N 8,C 5,N 2,H 17) 7.54 0.000749 -1.77 5.77
|
|
71. D(N 8,C 5,N 2,C 1) -172.27 0.000344 -1.48 -173.75
|
|
72. D(N 8,C 5,C 4,C 3) 179.76 -0.000470 -0.03 179.74
|
|
73. D(C 4,C 5,N 2,H 17) -170.18 0.001681 -3.29 -173.48
|
|
74. D(C 4,C 5,N 2,C 1) 10.01 0.001276 -3.00 7.00
|
|
75. D(C 12,N 6,C 4,C 5) 177.65 0.000457 -0.39 177.26
|
|
76. D(C 12,N 6,C 4,C 3) -1.98 0.000688 -0.21 -2.19
|
|
77. D(C 7,N 6,C 4,C 5) -0.00 0.000052 -0.14 -0.14
|
|
78. D(C 7,N 6,C 4,C 3) -179.64 0.000283 0.04 -179.59
|
|
79. D(H 14,C 7,N 6,C 4) 179.99 0.000150 0.01 180.00
|
|
80. D(N 8,C 7,N 6,C 12) -177.82 -0.000583 0.40 -177.42
|
|
81. D(N 8,C 7,N 6,C 4) -0.09 0.000166 0.10 0.01
|
|
82. D(H 14,C 7,N 6,C 12) 2.25 -0.000598 0.31 2.57
|
|
83. D(C 5,N 8,C 7,H 14) -179.93 -0.000285 0.07 -179.86
|
|
84. D(C 5,N 8,C 7,N 6) 0.14 -0.000308 -0.01 0.13
|
|
85. D(C 7,N 8,C 5,C 4) -0.14 0.000334 -0.08 -0.22
|
|
86. D(C 7,N 8,C 5,N 2) -178.06 0.001056 -1.42 -179.48
|
|
87. D(H 16,C 12,N 6,C 4) -70.79 0.004620 -2.02 -72.82
|
|
88. D(H 15,C 12,N 6,C 7) -138.67 -0.000753 0.23 -138.44
|
|
89. D(H 15,C 12,N 6,C 4) 44.11 -0.001535 0.57 44.68
|
|
90. D(H 13,C 12,N 6,C 7) -18.40 -0.000783 0.43 -17.97
|
|
91. D(H 13,C 12,N 6,C 4) 164.38 -0.001565 0.77 165.15
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.716 %)
|
|
Internal coordinates : 0.000 s ( 1.039 %)
|
|
B/P matrices and projection : 0.001 s (23.043 %)
|
|
Hessian update/contruction : 0.000 s ( 8.312 %)
|
|
Making the step : 0.002 s (38.628 %)
|
|
Converting the step to Cartesian: 0.000 s ( 2.748 %)
|
|
Storing new data : 0.000 s ( 1.316 %)
|
|
Checking convergence : 0.000 s ( 1.385 %)
|
|
Final printing : 0.001 s (22.789 %)
|
|
Total time : 0.004 s
|
|
|
|
Time for energy+gradient : 32.196 s
|
|
Time for complete geometry iter : 32.231 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.493488 0.638392 -0.221689
|
|
C 1.690573 -0.752152 -0.254320
|
|
N 0.514880 -1.502253 -0.304409
|
|
C 0.301078 1.367723 0.009481
|
|
C -0.822966 0.466931 0.061409
|
|
C -0.708204 -0.915046 -0.081230
|
|
N -2.169771 0.699977 0.258865
|
|
C -2.763146 -0.532131 0.219524
|
|
N -1.908295 -1.535757 0.013835
|
|
H 2.343059 1.193138 -0.346618
|
|
O 2.801840 -1.259476 -0.262650
|
|
O 0.292278 2.592441 0.131273
|
|
C -2.807558 1.968095 0.514398
|
|
H -3.903144 1.902804 0.369638
|
|
H -3.845110 -0.668814 0.347695
|
|
H -2.418949 2.747288 -0.159520
|
|
H -2.605284 2.343227 1.538364
|
|
H 0.589211 -2.499136 -0.505059
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.822284 1.206387 -0.418931
|
|
1 C 6.0000 0 12.011 3.194719 -1.421361 -0.480595
|
|
2 N 7.0000 0 14.007 0.972982 -2.838846 -0.575249
|
|
3 C 6.0000 0 12.011 0.568954 2.584622 0.017916
|
|
4 C 6.0000 0 12.011 -1.555181 0.882373 0.116046
|
|
5 C 6.0000 0 12.011 -1.338312 -1.729186 -0.153502
|
|
6 N 7.0000 0 14.007 -4.100273 1.322765 0.489185
|
|
7 C 6.0000 0 12.011 -5.221589 -1.005582 0.414840
|
|
8 N 7.0000 0 14.007 -3.606155 -2.902160 0.026145
|
|
9 H 1.0000 0 1.008 4.427740 2.254703 -0.655013
|
|
10 O 8.0000 0 15.999 5.294710 -2.380065 -0.496337
|
|
11 O 8.0000 0 15.999 0.552325 4.899003 0.248070
|
|
12 C 6.0000 0 12.011 -5.305516 3.719160 0.972071
|
|
13 H 1.0000 0 1.008 -7.375872 3.595778 0.698515
|
|
14 H 1.0000 0 1.008 -7.266205 -1.263876 0.657049
|
|
15 H 1.0000 0 1.008 -4.571151 5.191621 -0.301450
|
|
16 H 1.0000 0 1.008 -4.923273 4.428058 2.907087
|
|
17 H 1.0000 0 1.008 1.113447 -4.722683 -0.954423
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.404820178196 0.00000000 0.00000000
|
|
N 2 1 0 1.395497373467 114.49994497 0.00000000
|
|
C 1 2 3 1.416759154131 129.15515330 12.69789292
|
|
C 4 1 2 1.441387023936 109.90783851 352.80616575
|
|
C 3 2 1 1.374974751844 120.93335627 348.35201266
|
|
N 5 4 1 1.381007584947 131.31602081 180.10414594
|
|
C 7 5 4 1.368112847585 105.47925609 180.48072224
|
|
N 8 7 5 1.334294572926 113.82617624 0.02938740
|
|
H 1 2 3 1.022310882348 114.68941458 190.00395392
|
|
O 2 1 3 1.221623124161 122.60495534 178.73339395
|
|
O 4 1 2 1.230789749869 122.30403911 173.20500219
|
|
C 7 5 4 1.442287213449 127.22581404 357.89662627
|
|
H 13 7 5 1.107034516877 111.26047622 165.10626485
|
|
H 8 7 5 1.098069735825 122.41864349 179.98775837
|
|
H 13 7 5 1.101056209561 110.95932947 44.68260486
|
|
H 13 7 5 1.109119303140 112.35252397 287.28792453
|
|
H 3 2 1 1.019589518549 118.11148640 168.75045789
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.654725404197 0.00000000 0.00000000
|
|
N 2 1 0 2.637107856460 114.49994497 0.00000000
|
|
C 1 2 3 2.677286799034 129.15515330 12.69789292
|
|
C 4 1 2 2.723826728227 109.90783851 352.80616575
|
|
C 3 2 1 2.598325722042 120.93335627 348.35201266
|
|
N 5 4 1 2.609726124417 131.31602081 180.10414594
|
|
C 7 5 4 2.585358602235 105.47925609 180.48072224
|
|
N 8 7 5 2.521451324808 113.82617624 0.02938740
|
|
H 1 2 3 1.931887591365 114.68941458 190.00395392
|
|
O 2 1 3 2.308533143530 122.60495534 178.73339395
|
|
O 4 1 2 2.325855555689 122.30403911 173.20500219
|
|
C 7 5 4 2.725527839875 127.22581404 357.89662627
|
|
H 13 7 5 2.091992057696 111.26047622 165.10626485
|
|
H 8 7 5 2.075051076657 122.41864349 179.98775837
|
|
H 13 7 5 2.080694694124 110.95932947 44.68260486
|
|
H 13 7 5 2.095931732780 112.35252397 287.28792453
|
|
H 3 2 1 1.926744959074 118.11148640 168.75045789
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3639
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9576
|
|
la=0 lb=0: 1033 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 487 shell pairs
|
|
la=2 lb=1: 323 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.38
|
|
MB left = 4087.62
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 695.699697738591 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.244e-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 ... 91536
|
|
Total number of batches ... 1440
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 1.1 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.2 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6594398302759146 0.00e+00 2.84e-04 5.49e-03 2.41e-02 0.700 1.8
|
|
2 -600.6605058298853237 -1.07e-03 2.50e-04 4.94e-03 1.87e-02 0.700 1.4
|
|
***Turning on AO-DIIS***
|
|
3 -600.6613076949297465 -8.02e-04 1.88e-04 3.81e-03 1.36e-02 0.700 1.4
|
|
4 -600.6618681708330314 -5.60e-04 4.52e-04 9.32e-03 9.64e-03 0.000 1.5
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -600.6631815556688707 -1.31e-03 2.41e-05 6.91e-04 3.21e-04 1.4
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -600.6631824002467965 -8.45e-07 3.09e-05 1.08e-03 1.65e-04 2.0
|
|
7 -600.6631795399048315 2.86e-06 2.14e-05 8.12e-04 4.72e-04 1.5
|
|
8 -600.6631831688462171 -3.63e-06 1.26e-05 3.48e-04 5.57e-05 1.4
|
|
9 -600.6631828457454958 3.23e-07 8.38e-06 1.96e-04 1.21e-04 1.3
|
|
10 -600.6631832792033947 -4.33e-07 3.88e-06 1.12e-04 1.96e-05 1.2
|
|
11 -600.6631832491500518 3.01e-08 2.53e-06 7.66e-05 3.08e-05 1.4
|
|
12 -600.6631832917171323 -4.26e-08 1.04e-06 2.70e-05 4.22e-06 1.1
|
|
13 -600.6631832904251951 1.29e-09 8.10e-07 2.43e-05 9.72e-06 1.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66318329298178 Eh -16344.87617 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 695.69969773859134 Eh 18930.95121 eV
|
|
Electronic Energy : -1296.36288103157312 Eh -35275.82738 eV
|
|
One Electron Energy: -2197.51206773275999 Eh -59797.34340 eV
|
|
Two Electron Energy: 901.14918670118675 Eh 24521.51602 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.88944864630912 Eh -32541.80629 eV
|
|
Kinetic Energy : 595.22626535332734 Eh 16196.93012 eV
|
|
Virial Ratio : 2.00913420367367
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000022565624 electrons
|
|
N(Beta) : 43.000022565624 electrons
|
|
N(Total) : 86.000045131249 electrons
|
|
E(X) : -75.966827308809 Eh
|
|
E(C) : -2.946380680337 Eh
|
|
E(XC) : -78.913207989146 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.2919e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.4343e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 8.0950e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.2065e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 9.7249e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3677e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 19 sec
|
|
Finished LeanSCF after 19.7 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021606034
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.684789326600
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.6 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000310014 0.000113346 -0.000034090
|
|
2 C : 0.000378218 -0.000164702 -0.000043016
|
|
3 N : 0.000214676 -0.000296289 -0.000058168
|
|
4 C : 0.000261458 0.000350979 -0.000010525
|
|
5 C : -0.000274339 -0.000096317 0.000016599
|
|
6 C : -0.000565447 -0.000110627 0.000053185
|
|
7 N : -0.000318719 -0.000024685 0.000033327
|
|
8 C : 0.000200474 -0.000143179 -0.000043332
|
|
9 N : -0.000288834 -0.000372022 -0.000005055
|
|
10 H : 0.000159132 0.000087182 -0.000020671
|
|
11 O : 0.000349506 -0.000164979 -0.000020913
|
|
12 O : 0.000235589 0.000465688 0.000004596
|
|
13 C : -0.000387249 0.000353993 0.000094679
|
|
14 H : -0.000077858 0.000073661 0.000011868
|
|
15 H : -0.000083378 -0.000060022 0.000004206
|
|
16 H : -0.000080569 0.000099628 -0.000003096
|
|
17 H : -0.000086304 0.000088127 0.000061261
|
|
18 H : 0.000053629 -0.000199780 -0.000040856
|
|
|
|
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 ... 0.0015034061
|
|
RMS gradient ... 0.0002045877
|
|
MAX gradient ... 0.0005654466
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : 0.005421428 0.000431887 -0.000906078
|
|
2 C : -0.006337450 0.003853330 0.002942975
|
|
3 N : 0.001709283 -0.003634048 -0.001788412
|
|
4 C : -0.001250262 -0.004830445 0.001356320
|
|
5 C : -0.003507559 -0.002644902 -0.002217507
|
|
6 C : -0.001324604 0.001483022 0.004007670
|
|
7 N : 0.006677460 0.006266223 -0.000729794
|
|
8 C : 0.002904954 0.001829140 -0.000355855
|
|
9 N : 0.001205236 0.000932754 0.001008214
|
|
10 H : -0.001661554 -0.000293668 -0.004174018
|
|
11 O : -0.000541847 -0.000378422 0.003855500
|
|
12 O : -0.000754809 0.001444748 0.001447968
|
|
13 C : 0.002950629 -0.011513001 -0.002684751
|
|
14 H : -0.001148057 0.004192710 -0.000243074
|
|
15 H : 0.000413079 -0.002257106 -0.000130769
|
|
16 H : -0.002845539 -0.000107719 0.004283811
|
|
17 H : -0.000335378 0.003436605 -0.001656280
|
|
18 H : -0.001575009 0.001788893 -0.004015919
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000230983 -0.0000340807 -0.0000401701
|
|
|
|
Norm of the Cartesian gradient ... 0.0236635303
|
|
RMS gradient ... 0.0032201986
|
|
MAX gradient ... 0.0115130010
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.699 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.266 sec ( 2.7%)
|
|
RI-J Coulomb gradient .... 1.734 sec ( 17.9%)
|
|
XC gradient .... 7.624 sec ( 78.6%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.684789327 Eh
|
|
Current gradient norm .... 0.023663530 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 .... 0.933432912
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.003868880 0.016771419 0.016853983 0.017157649 0.017758353
|
|
Length of the computed step .... 0.384336139
|
|
The final length of the internal step .... 0.384336139
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0402893746
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0494373509 RMS(Int)= 1.6079609755
|
|
Iter 5: RMS(Cart)= 0.0000000550 RMS(Int)= 0.0000000443
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.002220184
|
|
Previously predicted energy change .... -0.006365764
|
|
Actually observed energy change .... -0.006716452
|
|
Ratio of predicted to observed change .... 1.055089601
|
|
New trust radius .... 0.675000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0067164517 0.0000050000 NO
|
|
RMS gradient 0.0019060840 0.0001000000 NO
|
|
MAX gradient 0.0049849802 0.0003000000 NO
|
|
RMS step 0.0402893746 0.0020000000 NO
|
|
MAX step 0.1390847680 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0087 Max(Angles) 1.96
|
|
Max(Dihed) 7.97 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4048 -0.002141 0.0003 1.4051
|
|
2. B(N 2,C 1) 1.3955 -0.001618 -0.0010 1.3945
|
|
3. B(C 3,N 0) 1.4168 -0.000475 -0.0017 1.4150
|
|
4. B(C 4,C 3) 1.4414 -0.002526 0.0019 1.4433
|
|
5. B(C 5,C 4) 1.3941 -0.002249 0.0019 1.3959
|
|
6. B(C 5,N 2) 1.3750 -0.002428 0.0001 1.3750
|
|
7. B(N 6,C 4) 1.3810 -0.004895 0.0041 1.3851
|
|
8. B(C 7,N 6) 1.3681 0.000028 -0.0022 1.3659
|
|
9. B(N 8,C 7) 1.3343 -0.002538 0.0006 1.3349
|
|
10. B(N 8,C 5) 1.3545 -0.004242 0.0023 1.3568
|
|
11. B(H 9,N 0) 1.0223 -0.001030 0.0012 1.0235
|
|
12. B(O 10,C 1) 1.2216 -0.000362 0.0001 1.2217
|
|
13. B(O 11,C 3) 1.2308 0.001586 -0.0003 1.2305
|
|
14. B(C 12,N 6) 1.4423 -0.002954 0.0087 1.4510
|
|
15. B(H 13,C 12) 1.1070 0.000921 0.0008 1.1078
|
|
16. B(H 14,C 7) 1.0981 -0.000141 0.0006 1.0987
|
|
17. B(H 15,C 12) 1.1011 -0.003703 0.0037 1.1048
|
|
18. B(H 16,C 12) 1.1091 -0.000428 -0.0009 1.1082
|
|
19. B(H 17,N 2) 1.0196 -0.001074 0.0010 1.0206
|
|
20. A(C 1,N 0,C 3) 129.16 -0.003241 1.65 130.81
|
|
21. A(C 1,N 0,H 9) 114.69 0.001862 -0.95 113.74
|
|
22. A(C 3,N 0,H 9) 116.11 0.001399 -0.72 115.39
|
|
23. A(N 2,C 1,O 10) 122.88 -0.002082 0.51 123.39
|
|
24. A(N 0,C 1,O 10) 122.60 -0.001087 0.27 122.88
|
|
25. A(N 0,C 1,N 2) 114.50 0.003157 -0.74 113.76
|
|
26. A(C 1,N 2,H 17) 118.11 0.002188 -1.06 117.05
|
|
27. A(C 5,N 2,H 17) 120.95 -0.000007 -0.30 120.66
|
|
28. A(C 1,N 2,C 5) 120.93 -0.002180 1.35 122.29
|
|
29. A(N 0,C 3,C 4) 109.91 0.000735 -0.39 109.52
|
|
30. A(C 4,C 3,O 11) 127.79 -0.001423 0.35 128.13
|
|
31. A(N 0,C 3,O 11) 122.30 0.000688 0.05 122.35
|
|
32. A(C 3,C 4,N 6) 131.32 -0.001626 0.26 131.57
|
|
33. A(C 3,C 4,C 5) 123.48 0.000574 -0.05 123.43
|
|
34. A(C 5,C 4,N 6) 105.20 0.001052 -0.20 105.00
|
|
35. A(N 2,C 5,C 4) 120.88 0.000525 -0.08 120.80
|
|
36. A(C 4,C 5,N 8) 111.97 0.000940 0.03 112.01
|
|
37. A(N 2,C 5,N 8) 127.15 -0.001471 0.09 127.24
|
|
38. A(C 7,N 6,C 12) 127.24 -0.001582 0.66 127.90
|
|
39. A(C 4,N 6,C 12) 127.23 0.003481 -0.78 126.45
|
|
40. A(C 4,N 6,C 7) 105.48 -0.001888 0.11 105.59
|
|
41. A(N 6,C 7,N 8) 113.83 0.001315 0.10 113.93
|
|
42. A(N 8,C 7,H 14) 123.76 -0.003034 0.64 124.40
|
|
43. A(N 6,C 7,H 14) 122.42 0.001719 -0.75 121.67
|
|
44. A(C 5,N 8,C 7) 103.52 -0.001418 -0.04 103.48
|
|
45. A(H 15,C 12,H 16) 105.15 -0.004820 1.96 107.11
|
|
46. A(H 13,C 12,H 16) 108.73 -0.002553 0.46 109.20
|
|
47. A(N 6,C 12,H 16) 112.35 0.003006 -0.94 111.41
|
|
48. A(H 13,C 12,H 15) 108.12 -0.004040 1.38 109.50
|
|
49. A(N 6,C 12,H 15) 110.96 0.002545 -0.52 110.43
|
|
50. A(N 6,C 12,H 13) 111.26 0.004985 -1.82 109.44
|
|
51. D(N 2,C 1,N 0,C 3) 12.70 0.002142 -6.08 6.61
|
|
52. D(N 2,C 1,N 0,H 9) -170.00 0.002757 -7.97 -177.97
|
|
53. D(O 10,C 1,N 0,H 9) 8.74 0.002117 -6.98 1.75
|
|
54. D(O 10,C 1,N 0,C 3) -168.57 0.001503 -5.10 -173.67
|
|
55. D(H 17,N 2,C 1,N 0) 168.75 -0.002660 7.32 176.07
|
|
56. D(C 5,N 2,C 1,N 0) -11.65 -0.002520 6.55 -5.10
|
|
57. D(C 5,N 2,C 1,O 10) 169.62 -0.001893 5.57 175.19
|
|
58. D(H 17,N 2,C 1,O 10) -9.98 -0.002033 6.34 -3.63
|
|
59. D(O 11,C 3,N 0,H 9) -4.07 -0.001346 4.38 0.31
|
|
60. D(O 11,C 3,N 0,C 1) 173.21 -0.000716 2.49 175.69
|
|
61. D(C 4,C 3,N 0,C 1) -7.19 -0.000744 2.66 -4.54
|
|
62. D(C 4,C 3,N 0,H 9) 175.53 -0.001374 4.55 180.09
|
|
63. D(N 6,C 4,C 3,N 0) -179.90 0.000143 -0.45 -180.35
|
|
64. D(C 5,C 4,C 3,O 11) -179.61 0.000142 -0.10 -179.72
|
|
65. D(C 5,C 4,C 3,N 0) 0.81 0.000160 -0.28 0.53
|
|
66. D(N 6,C 4,C 3,O 11) -0.32 0.000124 -0.27 -0.60
|
|
67. D(N 8,C 5,C 4,N 6) 0.20 0.000015 0.01 0.21
|
|
68. D(N 2,C 5,C 4,N 6) 179.56 -0.000474 1.23 180.79
|
|
69. D(N 2,C 5,C 4,C 3) -0.99 -0.000504 1.10 0.11
|
|
70. D(N 8,C 5,N 2,H 17) 5.67 0.001077 -3.44 2.23
|
|
71. D(N 8,C 5,N 2,C 1) -173.92 0.000924 -2.66 -176.58
|
|
72. D(N 8,C 5,C 4,C 3) 179.65 -0.000015 -0.12 179.53
|
|
73. D(C 4,C 5,N 2,H 17) -173.59 0.001626 -4.87 -178.46
|
|
74. D(C 4,C 5,N 2,C 1) 6.82 0.001473 -4.09 2.73
|
|
75. D(C 12,N 6,C 4,C 5) 177.29 0.000123 -0.13 177.15
|
|
76. D(C 12,N 6,C 4,C 3) -2.10 0.000137 0.02 -2.09
|
|
77. D(C 7,N 6,C 4,C 5) -0.13 -0.000040 -0.07 -0.20
|
|
78. D(C 7,N 6,C 4,C 3) -179.52 -0.000026 0.08 -179.44
|
|
79. D(H 14,C 7,N 6,C 4) 179.99 0.000035 0.16 180.14
|
|
80. D(N 8,C 7,N 6,C 12) -177.39 -0.000274 0.22 -177.17
|
|
81. D(N 8,C 7,N 6,C 4) 0.03 0.000062 0.11 0.14
|
|
82. D(H 14,C 7,N 6,C 12) 2.57 -0.000301 0.26 2.83
|
|
83. D(C 5,N 8,C 7,H 14) -179.87 -0.000030 -0.15 -180.02
|
|
84. D(C 5,N 8,C 7,N 6) 0.09 -0.000055 -0.10 -0.01
|
|
85. D(C 7,N 8,C 5,C 4) -0.18 0.000027 0.05 -0.12
|
|
86. D(C 7,N 8,C 5,N 2) -179.49 0.000536 -1.25 -180.74
|
|
87. D(H 16,C 12,N 6,C 4) -72.71 0.001858 -1.18 -73.89
|
|
88. D(H 15,C 12,N 6,C 7) -138.45 -0.000353 0.26 -138.19
|
|
89. D(H 15,C 12,N 6,C 4) 44.68 -0.000588 0.36 45.04
|
|
90. D(H 13,C 12,N 6,C 7) -18.02 -0.000395 0.37 -17.65
|
|
91. D(H 13,C 12,N 6,C 4) 165.11 -0.000630 0.47 165.58
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.063 %)
|
|
Internal coordinates : 0.000 s ( 0.051 %)
|
|
B/P matrices and projection : 0.003 s ( 4.637 %)
|
|
Hessian update/contruction : 0.058 s (92.530 %)
|
|
Making the step : 0.001 s ( 1.403 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.201 %)
|
|
Storing new data : 0.000 s ( 0.084 %)
|
|
Checking convergence : 0.000 s ( 0.101 %)
|
|
Final printing : 0.001 s ( 0.929 %)
|
|
Total time : 0.063 s
|
|
|
|
Time for energy+gradient : 31.008 s
|
|
Time for complete geometry iter : 31.135 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 4 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.485611 0.632351 -0.213108
|
|
C 1.696893 -0.753911 -0.297871
|
|
N 0.517645 -1.497068 -0.282067
|
|
C 0.299895 1.372339 0.008360
|
|
C -0.827231 0.471446 0.056513
|
|
C -0.711174 -0.912556 -0.085433
|
|
N -2.179148 0.699290 0.253518
|
|
C -2.768610 -0.532372 0.212969
|
|
N -1.912280 -1.536212 0.010093
|
|
H 2.346010 1.184700 -0.260219
|
|
O 2.808321 -1.253618 -0.385433
|
|
O 0.300216 2.596912 0.129161
|
|
C -2.808858 1.980815 0.511581
|
|
H -3.903214 1.888211 0.366563
|
|
H -3.852808 -0.657417 0.339517
|
|
H -2.410528 2.750807 -0.173280
|
|
H -2.608286 2.328145 1.544648
|
|
H 0.601525 -2.506611 -0.406523
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.807398 1.194970 -0.402717
|
|
1 C 6.0000 0 12.011 3.206664 -1.424685 -0.562895
|
|
2 N 7.0000 0 14.007 0.978207 -2.829049 -0.533030
|
|
3 C 6.0000 0 12.011 0.566720 2.593346 0.015798
|
|
4 C 6.0000 0 12.011 -1.563241 0.890905 0.106794
|
|
5 C 6.0000 0 12.011 -1.343924 -1.724481 -0.161445
|
|
6 N 7.0000 0 14.007 -4.117993 1.321466 0.479080
|
|
7 C 6.0000 0 12.011 -5.231915 -1.006037 0.402452
|
|
8 N 7.0000 0 14.007 -3.613685 -2.903021 0.019072
|
|
9 H 1.0000 0 1.008 4.433316 2.238759 -0.491743
|
|
10 O 8.0000 0 15.999 5.306958 -2.368995 -0.728362
|
|
11 O 8.0000 0 15.999 0.567326 4.907453 0.244079
|
|
12 C 6.0000 0 12.011 -5.307971 3.743199 0.966748
|
|
13 H 1.0000 0 1.008 -7.376006 3.568202 0.692703
|
|
14 H 1.0000 0 1.008 -7.280753 -1.242339 0.641595
|
|
15 H 1.0000 0 1.008 -4.555237 5.198272 -0.327452
|
|
16 H 1.0000 0 1.008 -4.928945 4.399556 2.918962
|
|
17 H 1.0000 0 1.008 1.136717 -4.736809 -0.768218
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.404829681268 0.00000000 0.00000000
|
|
N 2 1 0 1.393973054678 113.46327936 0.00000000
|
|
C 1 2 3 1.415115919878 130.65216054 6.68926087
|
|
C 4 1 2 1.443724995490 109.45495816 355.66108150
|
|
C 3 2 1 1.374886953592 122.07709150 354.74918959
|
|
N 5 4 1 1.385064148848 131.61472419 179.62704980
|
|
C 7 5 4 1.366053086834 105.58344431 180.65316146
|
|
N 8 7 5 1.334974121607 113.93470155 0.16538289
|
|
H 1 2 3 1.023520937028 113.78579335 182.20486717
|
|
O 2 1 3 1.221739137760 123.00752490 179.55647340
|
|
O 4 1 2 1.230516752799 122.38033218 175.82972953
|
|
C 7 5 4 1.451012667928 126.45388131 358.00408856
|
|
H 13 7 5 1.107800981175 109.36605198 165.55041067
|
|
H 8 7 5 1.098697795475 121.66887386 180.13342022
|
|
H 13 7 5 1.104802878104 110.41543418 45.03498731
|
|
H 13 7 5 1.108193849519 111.34958681 286.18555760
|
|
H 3 2 1 1.020638081216 117.15631337 175.84019105
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.654743362400 0.00000000 0.00000000
|
|
N 2 1 0 2.634227311407 113.46327936 0.00000000
|
|
C 1 2 3 2.674181536321 130.65216054 6.68926087
|
|
C 4 1 2 2.728244854174 109.45495816 355.66108150
|
|
C 3 2 1 2.598159807390 122.07709150 354.74918959
|
|
N 5 4 1 2.617391919235 131.61472419 179.62704980
|
|
C 7 5 4 2.581466218514 105.58344431 180.65316146
|
|
N 8 7 5 2.522735485710 113.93470155 0.16538289
|
|
H 1 2 3 1.934174263317 113.78579335 182.20486717
|
|
O 2 1 3 2.308752377459 123.00752490 179.55647340
|
|
O 4 1 2 2.325339665991 122.38033218 175.82972953
|
|
C 7 5 4 2.742016559235 126.45388131 358.00408856
|
|
H 13 7 5 2.093440465309 109.36605198 165.55041067
|
|
H 8 7 5 2.076237937390 121.66887386 180.13342022
|
|
H 13 7 5 2.087774871585 110.41543418 45.03498731
|
|
H 13 7 5 2.094182878886 111.34958681 286.18555760
|
|
H 3 2 1 1.928726455349 117.15631337 175.84019105
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3637
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9572
|
|
la=0 lb=0: 1031 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 487 shell pairs
|
|
la=2 lb=1: 323 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.961524525915 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.327e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 91519
|
|
Total number of batches ... 1442
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5084
|
|
Grids setup in 1.0 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.1 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6596323101779262 0.00e+00 2.83e-04 9.24e-03 4.12e-02 0.700 1.6
|
|
2 -600.6613236321921931 -1.69e-03 2.57e-04 8.72e-03 3.18e-02 0.700 1.1
|
|
***Turning on AO-DIIS***
|
|
3 -600.6626171578824369 -1.29e-03 1.96e-04 6.76e-03 2.31e-02 0.700 1.3
|
|
4 -600.6635293437383325 -9.12e-04 4.77e-04 1.64e-02 1.64e-02 0.000 1.3
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -600.6656606876487103 -2.13e-03 3.49e-05 8.07e-04 5.33e-04 1.5
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -600.6656601784665099 5.09e-07 8.78e-05 2.39e-03 2.59e-04 1.7
|
|
7 -600.6656356355748585 2.45e-05 6.94e-05 1.92e-03 9.23e-04 1.3
|
|
8 -600.6656630602893756 -2.74e-05 1.18e-05 3.01e-04 6.23e-05 1.4
|
|
9 -600.6656626260036091 4.34e-07 8.63e-06 2.46e-04 1.82e-04 1.2
|
|
10 -600.6656631272838922 -5.01e-07 4.34e-06 1.50e-04 2.14e-05 1.1
|
|
11 -600.6656630844121310 4.29e-08 2.86e-06 1.03e-04 4.11e-05 1.1
|
|
12 -600.6656631428244282 -5.84e-08 7.51e-07 3.60e-05 2.96e-06 1.0
|
|
13 -600.6656631393321959 3.49e-09 5.04e-07 2.55e-05 7.12e-06 0.9
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66566314317936 Eh -16344.94366 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.96152452591457 Eh 18910.86449 eV
|
|
Electronic Energy : -1295.62718766909393 Eh -35255.80815 eV
|
|
One Electron Energy: -2196.03149844153631 Eh -59757.05506 eV
|
|
Two Electron Energy: 900.40431077244250 Eh 24501.24692 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.85524319450451 Eh -32540.87551 eV
|
|
Kinetic Energy : 595.18958005132515 Eh 16195.93186 eV
|
|
Virial Ratio : 2.00920056949146
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000023630063 electrons
|
|
N(Beta) : 43.000023630063 electrons
|
|
N(Total) : 86.000047260125 electrons
|
|
E(X) : -75.957984927305 Eh
|
|
E(C) : -2.945749536791 Eh
|
|
E(XC) : -78.903734464095 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -3.4922e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.5457e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 5.0391e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 5.3306e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 7.1174e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3471e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 17 sec
|
|
Finished LeanSCF after 17.7 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021579023
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687242165919
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.5 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000306832 0.000110153 -0.000036694
|
|
2 C : 0.000382675 -0.000164886 -0.000050429
|
|
3 N : 0.000215697 -0.000292619 -0.000057511
|
|
4 C : 0.000262215 0.000352455 -0.000007915
|
|
5 C : -0.000253510 -0.000084155 0.000015453
|
|
6 C : -0.000529010 -0.000126188 0.000047778
|
|
7 N : -0.000326084 -0.000018190 0.000033652
|
|
8 C : 0.000147373 -0.000146768 -0.000037927
|
|
9 N : -0.000289613 -0.000374707 -0.000005042
|
|
10 H : 0.000159180 0.000085684 -0.000010503
|
|
11 O : 0.000346193 -0.000162497 -0.000037163
|
|
12 O : 0.000237526 0.000464577 0.000005690
|
|
13 C : -0.000386276 0.000355190 0.000094122
|
|
14 H : -0.000076894 0.000074065 0.000011948
|
|
15 H : -0.000084699 -0.000059984 0.000003932
|
|
16 H : -0.000080903 0.000099126 -0.000002158
|
|
17 H : -0.000086274 0.000088598 0.000060972
|
|
18 H : 0.000055569 -0.000199856 -0.000028204
|
|
|
|
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 ... 0.0014823024
|
|
RMS gradient ... 0.0002017158
|
|
MAX gradient ... 0.0005290099
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : -0.002755631 -0.002402369 -0.001206510
|
|
2 C : -0.000581432 0.000410903 0.000719553
|
|
3 N : 0.000263801 0.003049133 0.000492683
|
|
4 C : 0.001320372 -0.001595953 0.000400454
|
|
5 C : -0.000092736 -0.001661637 -0.001335650
|
|
6 C : -0.001570583 -0.000781626 0.000372184
|
|
7 N : 0.000745425 0.001116420 0.000334560
|
|
8 C : 0.003637280 0.001057734 -0.000665454
|
|
9 N : -0.000122007 -0.000050764 0.000820512
|
|
10 H : -0.000458812 -0.000412088 -0.000940750
|
|
11 O : 0.000942909 -0.000475018 0.001581139
|
|
12 O : -0.000692535 0.001821863 0.000766965
|
|
13 C : 0.002514636 -0.002589755 -0.000028162
|
|
14 H : -0.001309053 0.000731863 -0.000223079
|
|
15 H : -0.000064793 -0.000811846 -0.000004323
|
|
16 H : -0.000954216 0.000719669 0.001137283
|
|
17 H : -0.000415987 0.001060797 -0.000744593
|
|
18 H : -0.000406639 0.000812671 -0.001476814
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000168618 -0.0000056932 -0.0001045770
|
|
|
|
Norm of the Cartesian gradient ... 0.0093762075
|
|
RMS gradient ... 0.0012759402
|
|
MAX gradient ... 0.0036372798
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.566 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.315 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 1.686 sec ( 17.6%)
|
|
XC gradient .... 7.534 sec ( 78.8%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.687242166 Eh
|
|
Current gradient norm .... 0.009376208 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.675
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.981819865
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000669927 0.014099221 0.016807294 0.017112287 0.017470838
|
|
Length of the computed step .... 0.193329812
|
|
The final length of the internal step .... 0.193329812
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0202664711
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0292343368 RMS(Int)= 1.3122348911
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000347483
|
|
Previously predicted energy change .... -0.002220184
|
|
Actually observed energy change .... -0.002452839
|
|
Ratio of predicted to observed change .... 1.104790780
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0024528393 0.0000050000 NO
|
|
RMS gradient 0.0008783578 0.0001000000 NO
|
|
MAX gradient 0.0020074471 0.0003000000 NO
|
|
RMS step 0.0202664711 0.0020000000 NO
|
|
MAX step 0.0655361952 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0026 Max(Angles) 0.66
|
|
Max(Dihed) 3.75 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4048 -0.002007 0.0026 1.4074
|
|
2. B(N 2,C 1) 1.3940 -0.002001 0.0023 1.3962
|
|
3. B(C 3,N 0) 1.4151 -0.001127 0.0011 1.4162
|
|
4. B(C 4,C 3) 1.4437 -0.001275 0.0014 1.4451
|
|
5. B(C 5,C 4) 1.3961 -0.001059 0.0010 1.3971
|
|
6. B(C 5,N 2) 1.3749 -0.001670 0.0014 1.3762
|
|
7. B(N 6,C 4) 1.3851 -0.001623 0.0016 1.3867
|
|
8. B(C 7,N 6) 1.3661 -0.000655 0.0002 1.3663
|
|
9. B(N 8,C 7) 1.3350 -0.001412 0.0011 1.3360
|
|
10. B(N 8,C 5) 1.3567 -0.001906 0.0018 1.3585
|
|
11. B(H 9,N 0) 1.0235 -0.000564 0.0008 1.0243
|
|
12. B(O 10,C 1) 1.2217 0.000939 -0.0007 1.2210
|
|
13. B(O 11,C 3) 1.2305 0.001889 -0.0011 1.2294
|
|
14. B(C 12,N 6) 1.4510 0.000026 0.0017 1.4527
|
|
15. B(H 13,C 12) 1.1078 0.001262 -0.0016 1.1062
|
|
16. B(H 14,C 7) 1.0987 0.000156 -0.0002 1.0985
|
|
17. B(H 15,C 12) 1.1048 -0.000548 -0.0002 1.1046
|
|
18. B(H 16,C 12) 1.1082 -0.000438 0.0004 1.1086
|
|
19. B(H 17,N 2) 1.0206 -0.000658 0.0009 1.0215
|
|
20. A(C 1,N 0,C 3) 130.65 0.001277 0.13 130.79
|
|
21. A(C 1,N 0,H 9) 113.79 -0.000840 -0.06 113.73
|
|
22. A(C 3,N 0,H 9) 115.43 -0.000454 -0.11 115.32
|
|
23. A(N 2,C 1,O 10) 123.53 0.000593 -0.10 123.43
|
|
24. A(N 0,C 1,O 10) 123.01 0.000583 -0.13 122.88
|
|
25. A(N 0,C 1,N 2) 113.46 -0.001176 0.20 113.66
|
|
26. A(C 1,N 2,H 17) 117.16 -0.000372 -0.15 117.01
|
|
27. A(C 5,N 2,H 17) 120.76 -0.000766 0.04 120.80
|
|
28. A(C 1,N 2,C 5) 122.08 0.001138 0.10 122.18
|
|
29. A(N 0,C 3,C 4) 109.45 -0.000910 0.12 109.57
|
|
30. A(C 4,C 3,O 11) 128.16 -0.000430 0.09 128.25
|
|
31. A(N 0,C 3,O 11) 122.38 0.001340 -0.21 122.17
|
|
32. A(C 3,C 4,N 6) 131.61 -0.000635 0.12 131.73
|
|
33. A(C 3,C 4,C 5) 123.39 0.000271 -0.04 123.35
|
|
34. A(C 5,C 4,N 6) 104.99 0.000362 -0.08 104.91
|
|
35. A(N 2,C 5,C 4) 120.68 -0.000677 0.10 120.78
|
|
36. A(C 4,C 5,N 8) 112.02 0.000749 -0.09 111.93
|
|
37. A(N 2,C 5,N 8) 127.29 -0.000073 -0.06 127.24
|
|
38. A(C 7,N 6,C 12) 127.90 -0.000025 0.14 128.04
|
|
39. A(C 4,N 6,C 12) 126.45 0.001437 -0.33 126.12
|
|
40. A(C 4,N 6,C 7) 105.58 -0.001412 0.20 105.78
|
|
41. A(N 6,C 7,N 8) 113.93 0.001621 -0.20 113.73
|
|
42. A(N 8,C 7,H 14) 124.40 -0.001639 0.36 124.75
|
|
43. A(N 6,C 7,H 14) 121.67 0.000018 -0.16 121.51
|
|
44. A(C 5,N 8,C 7) 103.47 -0.001320 0.17 103.64
|
|
45. A(H 15,C 12,H 16) 107.11 -0.001665 0.66 107.77
|
|
46. A(H 13,C 12,H 16) 109.09 -0.000838 0.19 109.28
|
|
47. A(N 6,C 12,H 16) 111.35 0.001291 -0.42 110.93
|
|
48. A(H 13,C 12,H 15) 109.47 -0.001222 0.46 109.93
|
|
49. A(N 6,C 12,H 15) 110.42 0.001727 -0.44 109.98
|
|
50. A(N 6,C 12,H 13) 109.37 0.000601 -0.40 108.96
|
|
51. D(N 2,C 1,N 0,C 3) 6.69 0.000885 -3.52 3.17
|
|
52. D(N 2,C 1,N 0,H 9) -177.80 0.000582 -2.64 -180.44
|
|
53. D(O 10,C 1,N 0,H 9) 1.76 0.000620 -2.87 -1.11
|
|
54. D(O 10,C 1,N 0,C 3) -173.75 0.000924 -3.75 -177.51
|
|
55. D(H 17,N 2,C 1,N 0) 175.84 -0.000790 3.47 179.31
|
|
56. D(C 5,N 2,C 1,N 0) -5.25 -0.000777 3.19 -2.06
|
|
57. D(C 5,N 2,C 1,O 10) 175.20 -0.000815 3.42 178.61
|
|
58. D(H 17,N 2,C 1,O 10) -3.71 -0.000828 3.69 -0.02
|
|
59. D(O 11,C 3,N 0,H 9) 0.37 -0.000328 1.51 1.88
|
|
60. D(O 11,C 3,N 0,C 1) 175.83 -0.000647 2.38 178.21
|
|
61. D(C 4,C 3,N 0,C 1) -4.34 -0.000504 1.89 -2.45
|
|
62. D(C 4,C 3,N 0,H 9) -179.80 -0.000184 1.02 -178.78
|
|
63. D(N 6,C 4,C 3,N 0) 179.63 -0.000243 0.64 180.27
|
|
64. D(C 5,C 4,C 3,O 11) -179.58 0.000080 -0.50 -180.07
|
|
65. D(C 5,C 4,C 3,N 0) 0.61 -0.000077 0.04 0.64
|
|
66. D(N 6,C 4,C 3,O 11) -0.55 -0.000085 0.11 -0.45
|
|
67. D(N 8,C 5,C 4,N 6) 0.17 0.000070 -0.23 -0.06
|
|
68. D(N 2,C 5,C 4,N 6) -179.19 0.000191 -0.60 -179.79
|
|
69. D(N 2,C 5,C 4,C 3) 0.06 0.000054 -0.13 -0.07
|
|
70. D(N 8,C 5,N 2,H 17) 2.11 0.000610 -2.36 -0.26
|
|
71. D(N 8,C 5,N 2,C 1) -176.76 0.000592 -2.08 -178.84
|
|
72. D(N 8,C 5,C 4,C 3) 179.41 -0.000067 0.24 179.66
|
|
73. D(C 4,C 5,N 2,H 17) -178.64 0.000473 -1.91 -180.55
|
|
74. D(C 4,C 5,N 2,C 1) 2.49 0.000455 -1.62 0.87
|
|
75. D(C 12,N 6,C 4,C 5) 177.16 -0.000147 0.46 177.62
|
|
76. D(C 12,N 6,C 4,C 3) -2.00 -0.000005 -0.06 -2.06
|
|
77. D(C 7,N 6,C 4,C 5) -0.19 -0.000136 0.43 0.24
|
|
78. D(C 7,N 6,C 4,C 3) -179.35 0.000006 -0.09 -179.44
|
|
79. D(H 14,C 7,N 6,C 4) -179.87 -0.000007 0.06 -179.80
|
|
80. D(N 8,C 7,N 6,C 12) -177.13 0.000136 -0.50 -177.64
|
|
81. D(N 8,C 7,N 6,C 4) 0.17 0.000176 -0.49 -0.32
|
|
82. D(H 14,C 7,N 6,C 12) 2.83 -0.000047 0.05 2.88
|
|
83. D(C 5,N 8,C 7,H 14) 179.97 0.000056 -0.20 179.78
|
|
84. D(C 5,N 8,C 7,N 6) -0.06 -0.000132 0.34 0.28
|
|
85. D(C 7,N 8,C 5,C 4) -0.07 0.000034 -0.06 -0.14
|
|
86. D(C 7,N 8,C 5,N 2) 179.23 -0.000102 0.32 179.55
|
|
87. D(H 16,C 12,N 6,C 4) -73.81 0.000100 -0.14 -73.96
|
|
88. D(H 15,C 12,N 6,C 7) -138.20 -0.000066 0.17 -138.02
|
|
89. D(H 15,C 12,N 6,C 4) 45.03 -0.000031 0.14 45.18
|
|
90. D(H 13,C 12,N 6,C 7) -17.68 -0.000111 0.19 -17.50
|
|
91. D(H 13,C 12,N 6,C 4) 165.55 -0.000076 0.16 165.71
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.021 %)
|
|
Internal coordinates : 0.000 s ( 0.031 %)
|
|
B/P matrices and projection : 0.001 s ( 0.654 %)
|
|
Hessian update/contruction : 0.128 s (98.103 %)
|
|
Making the step : 0.001 s ( 0.604 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.080 %)
|
|
Storing new data : 0.000 s ( 0.035 %)
|
|
Checking convergence : 0.000 s ( 0.040 %)
|
|
Final printing : 0.001 s ( 0.431 %)
|
|
Total time : 0.130 s
|
|
|
|
Time for energy+gradient : 28.755 s
|
|
Time for complete geometry iter : 28.921 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 5 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.488659 0.634017 -0.197159
|
|
C 1.696995 -0.752055 -0.321477
|
|
N 0.518868 -1.499324 -0.272084
|
|
C 0.301460 1.373142 0.025807
|
|
C -0.827413 0.471602 0.070816
|
|
C -0.710517 -0.913347 -0.073514
|
|
N -2.182952 0.697769 0.255724
|
|
C -2.773913 -0.533557 0.216340
|
|
N -1.914434 -1.536405 0.014421
|
|
H 2.351042 1.186007 -0.225842
|
|
O 2.803207 -1.246780 -0.471368
|
|
O 0.303725 2.597162 0.140553
|
|
C -2.810634 1.984462 0.502189
|
|
H -3.902084 1.886737 0.350698
|
|
H -3.859451 -0.653398 0.334197
|
|
H -2.401136 2.742598 -0.188967
|
|
H -2.614208 2.329070 1.537408
|
|
H 0.606767 -2.512451 -0.368754
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.813159 1.198119 -0.372577
|
|
1 C 6.0000 0 12.011 3.206856 -1.421178 -0.607504
|
|
2 N 7.0000 0 14.007 0.980518 -2.833311 -0.514164
|
|
3 C 6.0000 0 12.011 0.569676 2.594863 0.048768
|
|
4 C 6.0000 0 12.011 -1.563584 0.891198 0.133823
|
|
5 C 6.0000 0 12.011 -1.342683 -1.725975 -0.138920
|
|
6 N 7.0000 0 14.007 -4.125182 1.318592 0.483248
|
|
7 C 6.0000 0 12.011 -5.241937 -1.008276 0.408822
|
|
8 N 7.0000 0 14.007 -3.617755 -2.903385 0.027252
|
|
9 H 1.0000 0 1.008 4.442826 2.241229 -0.426780
|
|
10 O 8.0000 0 15.999 5.297293 -2.356072 -0.890756
|
|
11 O 8.0000 0 15.999 0.573957 4.907926 0.265607
|
|
12 C 6.0000 0 12.011 -5.311328 3.750090 0.948999
|
|
13 H 1.0000 0 1.008 -7.373871 3.565416 0.662723
|
|
14 H 1.0000 0 1.008 -7.293306 -1.234743 0.631540
|
|
15 H 1.0000 0 1.008 -4.537489 5.182759 -0.357095
|
|
16 H 1.0000 0 1.008 -4.940136 4.401304 2.905280
|
|
17 H 1.0000 0 1.008 1.146623 -4.747843 -0.696844
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.407144296816 0.00000000 0.00000000
|
|
N 2 1 0 1.396006684219 113.52820150 0.00000000
|
|
C 1 2 3 1.416143494424 130.70329005 3.16013667
|
|
C 4 1 2 1.445390729835 109.51837239 357.58184323
|
|
C 3 2 1 1.376294399286 122.07581159 357.89899260
|
|
N 5 4 1 1.386661638396 131.75191415 180.29354689
|
|
C 7 5 4 1.366363190268 105.78171566 180.55905234
|
|
N 8 7 5 1.336107065307 113.73661023 359.66971076
|
|
H 1 2 3 1.024314190231 113.80929278 179.56936507
|
|
O 2 1 3 1.221034025834 122.96178488 179.30955190
|
|
O 4 1 2 1.229388921255 122.19480490 178.25543148
|
|
C 7 5 4 1.452689974609 126.11960731 357.94169999
|
|
H 13 7 5 1.106238911408 108.95505515 165.70888641
|
|
H 8 7 5 1.098473677923 121.50925664 180.18541046
|
|
H 13 7 5 1.104605789398 109.97287317 45.17027973
|
|
H 13 7 5 1.108610181427 110.92825681 286.04560886
|
|
H 3 2 1 1.021517054568 117.06027434 179.27375265
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.659117351892 0.00000000 0.00000000
|
|
N 2 1 0 2.638070314297 113.52820150 0.00000000
|
|
C 1 2 3 2.676123370795 130.70329005 3.16013667
|
|
C 4 1 2 2.731392635898 109.51837239 357.58184323
|
|
C 3 2 1 2.600819494301 122.07581159 357.89899260
|
|
N 5 4 1 2.620410736983 131.75191415 180.29354689
|
|
C 7 5 4 2.582052229077 105.78171566 180.55905234
|
|
N 8 7 5 2.524876439027 113.73661023 359.66971076
|
|
H 1 2 3 1.935673294627 113.80929278 179.56936507
|
|
O 2 1 3 2.307419909025 122.96178488 179.30955190
|
|
O 4 1 2 2.323208373249 122.19480490 178.25543148
|
|
C 7 5 4 2.745186209504 126.11960731 357.94169999
|
|
H 13 7 5 2.090488581249 108.95505515 165.70888641
|
|
H 8 7 5 2.075814416596 121.50925664 180.18541046
|
|
H 13 7 5 2.087402427906 109.97287317 45.17027973
|
|
H 13 7 5 2.094969632174 110.92825681 286.04560886
|
|
H 3 2 1 1.930387474264 117.06027434 179.27375265
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3636
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9569
|
|
la=0 lb=0: 1030 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 322 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.442384961838 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.366e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 91534
|
|
Total number of batches ... 1440
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 0.9 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.0 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6634053069865331 0.00e+00 1.67e-04 7.15e-03 2.94e-02 0.700 1.4
|
|
2 -600.6641494791081186 -7.44e-04 1.55e-04 6.61e-03 2.28e-02 0.700 1.1
|
|
***Turning on AO-DIIS***
|
|
3 -600.6647194911713541 -5.70e-04 1.19e-04 5.08e-03 1.65e-02 0.700 1.4
|
|
4 -600.6651218020217584 -4.02e-04 2.90e-04 1.23e-02 1.17e-02 0.000 1.4
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -600.6660601547685019 -9.38e-04 1.68e-05 4.57e-04 3.02e-04 1.4
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -600.6660602232961992 -6.85e-08 4.17e-05 1.31e-03 1.43e-04 1.8
|
|
7 -600.6660554812058308 4.74e-06 3.23e-05 1.03e-03 4.90e-04 1.2
|
|
8 -600.6660608274619335 -5.35e-06 4.93e-06 1.22e-04 2.90e-05 1.1
|
|
9 -600.6660607531457572 7.43e-08 3.54e-06 9.03e-05 7.85e-05 1.1
|
|
10 -600.6660608381639577 -8.50e-08 1.68e-06 5.57e-05 6.70e-06 1.2
|
|
11 -600.6660608290048913 9.16e-09 1.11e-06 3.17e-05 1.24e-05 1.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 11 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66606083988336 Eh -16344.95448 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.44238496183834 Eh 18896.73799 eV
|
|
Electronic Energy : -1295.10844580172170 Eh -35241.69246 eV
|
|
One Electron Energy: -2195.01121776110358 Eh -59729.29181 eV
|
|
Two Electron Energy: 899.90277195938188 Eh 24487.59935 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.82650587560556 Eh -32540.09353 eV
|
|
Kinetic Energy : 595.16044503572232 Eh 16195.13905 eV
|
|
Virial Ratio : 2.00925064131880
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000023555367 electrons
|
|
N(Beta) : 43.000023555367 electrons
|
|
N(Total) : 86.000047110735 electrons
|
|
E(X) : -75.951320015657 Eh
|
|
E(C) : -2.945182008554 Eh
|
|
E(XC) : -78.896502024211 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -9.1591e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.1689e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.1054e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.0192e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.2399e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.2138e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 15 sec
|
|
Finished LeanSCF after 15.4 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021565341
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687626180555
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.4 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000308759 0.000111287 -0.000033747
|
|
2 C : 0.000384324 -0.000164396 -0.000056324
|
|
3 N : 0.000215902 -0.000294768 -0.000057537
|
|
4 C : 0.000263472 0.000353519 -0.000002250
|
|
5 C : -0.000227639 -0.000067310 0.000016306
|
|
6 C : -0.000470502 -0.000146493 0.000040190
|
|
7 N : -0.000332739 -0.000011335 0.000034948
|
|
8 C : 0.000068215 -0.000151239 -0.000026207
|
|
9 N : -0.000289852 -0.000375917 -0.000004257
|
|
10 H : 0.000158810 0.000085431 -0.000008023
|
|
11 O : 0.000344282 -0.000161195 -0.000049833
|
|
12 O : 0.000238172 0.000463630 0.000008528
|
|
13 C : -0.000385571 0.000356090 0.000090513
|
|
14 H : -0.000077145 0.000074213 0.000011043
|
|
15 H : -0.000087186 -0.000060115 0.000003873
|
|
16 H : -0.000080831 0.000099308 -0.000003129
|
|
17 H : -0.000086569 0.000088849 0.000059755
|
|
18 H : 0.000056101 -0.000199559 -0.000023849
|
|
|
|
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 ... 0.0014564896
|
|
RMS gradient ... 0.0001982031
|
|
MAX gradient ... 0.0004705023
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : -0.002346542 -0.000728000 -0.001768577
|
|
2 C : 0.001278702 -0.000698543 0.001262265
|
|
3 N : -0.000022480 0.001957270 -0.000038558
|
|
4 C : 0.001169025 0.000157399 0.001516760
|
|
5 C : 0.000519106 -0.000430326 -0.000721606
|
|
6 C : -0.000473924 -0.000670189 -0.000371908
|
|
7 N : -0.000716634 0.000336716 -0.000199589
|
|
8 C : 0.000803179 0.000481725 0.000607215
|
|
9 N : -0.000533740 -0.000371880 0.000056628
|
|
10 H : 0.000234592 -0.000081232 0.000314087
|
|
11 O : 0.000257057 -0.000036499 -0.000160142
|
|
12 O : -0.000263751 0.000443819 -0.000200468
|
|
13 C : 0.001123846 -0.000080084 -0.000412349
|
|
14 H : -0.000285422 -0.000079359 -0.000088516
|
|
15 H : -0.000040622 -0.000268421 -0.000058917
|
|
16 H : -0.000456094 -0.000028964 0.000502995
|
|
17 H : -0.000170468 0.000187636 -0.000059182
|
|
18 H : -0.000075829 -0.000091068 -0.000180138
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000131478 -0.0000282207 -0.0001692009
|
|
|
|
Norm of the Cartesian gradient ... 0.0052230464
|
|
RMS gradient ... 0.0007107666
|
|
MAX gradient ... 0.0023465418
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.483 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.309 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 1.699 sec ( 17.9%)
|
|
XC gradient .... 7.440 sec ( 78.5%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.687626181 Eh
|
|
Current gradient norm .... 0.005223046 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.996647574
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000111939 0.011185276 0.016837214 0.017139905 0.018111111
|
|
Length of the computed step .... 0.082089710
|
|
The final length of the internal step .... 0.082089710
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0086053398
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0077380542 RMS(Int)= 1.6105524473
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000056347
|
|
Previously predicted energy change .... -0.000347483
|
|
Actually observed energy change .... -0.000384015
|
|
Ratio of predicted to observed change .... 1.105132227
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0003840146 0.0000050000 NO
|
|
RMS gradient 0.0003129044 0.0001000000 NO
|
|
MAX gradient 0.0010047785 0.0003000000 NO
|
|
RMS step 0.0086053398 0.0020000000 NO
|
|
MAX step 0.0397727378 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0012 Max(Angles) 0.31
|
|
Max(Dihed) 2.28 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4071 -0.000242 0.0009 1.4081
|
|
2. B(N 2,C 1) 1.3960 -0.000307 0.0009 1.3969
|
|
3. B(C 3,N 0) 1.4161 -0.000425 0.0009 1.4170
|
|
4. B(C 4,C 3) 1.4454 0.000067 0.0001 1.4455
|
|
5. B(C 5,C 4) 1.3973 0.000002 0.0001 1.3974
|
|
6. B(C 5,N 2) 1.3763 -0.000130 0.0003 1.3766
|
|
7. B(N 6,C 4) 1.3867 0.000276 -0.0001 1.3866
|
|
8. B(C 7,N 6) 1.3664 -0.000112 0.0002 1.3666
|
|
9. B(N 8,C 7) 1.3361 -0.000097 0.0003 1.3364
|
|
10. B(N 8,C 5) 1.3584 0.000132 0.0001 1.3586
|
|
11. B(H 9,N 0) 1.0243 0.000146 -0.0001 1.0242
|
|
12. B(O 10,C 1) 1.2210 0.000267 -0.0003 1.2208
|
|
13. B(O 11,C 3) 1.2294 0.000423 -0.0004 1.2290
|
|
14. B(C 12,N 6) 1.4527 -0.000105 0.0002 1.4529
|
|
15. B(H 13,C 12) 1.1062 0.000302 -0.0007 1.1055
|
|
16. B(H 14,C 7) 1.0985 0.000063 -0.0002 1.0983
|
|
17. B(H 15,C 12) 1.1046 -0.000505 0.0012 1.1058
|
|
18. B(H 16,C 12) 1.1086 -0.000028 0.0001 1.1087
|
|
19. B(H 17,N 2) 1.0215 0.000100 -0.0000 1.0215
|
|
20. A(C 1,N 0,C 3) 130.70 0.000982 -0.09 130.61
|
|
21. A(C 1,N 0,H 9) 113.81 -0.000644 0.09 113.90
|
|
22. A(C 3,N 0,H 9) 115.40 -0.000360 0.02 115.42
|
|
23. A(N 2,C 1,O 10) 123.51 0.000581 -0.12 123.39
|
|
24. A(N 0,C 1,O 10) 122.96 0.000420 -0.10 122.86
|
|
25. A(N 0,C 1,N 2) 113.53 -0.001005 0.31 113.84
|
|
26. A(C 1,N 2,H 17) 117.06 -0.000356 0.03 117.09
|
|
27. A(C 5,N 2,H 17) 120.85 -0.000477 0.08 120.93
|
|
28. A(C 1,N 2,C 5) 122.08 0.000832 -0.11 121.97
|
|
29. A(N 0,C 3,C 4) 109.52 -0.000459 0.15 109.67
|
|
30. A(C 4,C 3,O 11) 128.28 -0.000046 -0.00 128.28
|
|
31. A(N 0,C 3,O 11) 122.19 0.000502 -0.13 122.07
|
|
32. A(C 3,C 4,N 6) 131.75 -0.000087 0.02 131.78
|
|
33. A(C 3,C 4,C 5) 123.34 0.000106 -0.01 123.33
|
|
34. A(C 5,C 4,N 6) 104.90 -0.000020 -0.01 104.90
|
|
35. A(N 2,C 5,C 4) 120.77 -0.000476 0.10 120.87
|
|
36. A(C 4,C 5,N 8) 111.95 0.000156 -0.04 111.91
|
|
37. A(N 2,C 5,N 8) 127.28 0.000319 -0.07 127.21
|
|
38. A(C 7,N 6,C 12) 128.04 -0.000106 0.03 128.07
|
|
39. A(C 4,N 6,C 12) 126.12 0.000369 -0.10 126.02
|
|
40. A(C 4,N 6,C 7) 105.78 -0.000268 0.08 105.86
|
|
41. A(N 6,C 7,N 8) 113.74 0.000450 -0.11 113.63
|
|
42. A(N 8,C 7,H 14) 124.75 -0.000506 0.14 124.89
|
|
43. A(N 6,C 7,H 14) 121.51 0.000055 -0.03 121.48
|
|
44. A(C 5,N 8,C 7) 103.63 -0.000319 0.08 103.71
|
|
45. A(H 15,C 12,H 16) 107.77 -0.000288 0.12 107.89
|
|
46. A(H 13,C 12,H 16) 109.28 -0.000171 0.08 109.36
|
|
47. A(N 6,C 12,H 16) 110.93 0.000305 -0.12 110.81
|
|
48. A(H 13,C 12,H 15) 109.92 -0.000214 0.11 110.03
|
|
49. A(N 6,C 12,H 15) 109.97 0.000697 -0.22 109.75
|
|
50. A(N 6,C 12,H 13) 108.96 -0.000334 0.03 108.98
|
|
51. D(N 2,C 1,N 0,C 3) 3.16 0.000485 -2.28 0.88
|
|
52. D(N 2,C 1,N 0,H 9) 179.57 0.000026 -0.56 179.01
|
|
53. D(O 10,C 1,N 0,H 9) -1.12 -0.000273 0.60 -0.52
|
|
54. D(O 10,C 1,N 0,C 3) -177.53 0.000186 -1.12 -178.65
|
|
55. D(H 17,N 2,C 1,N 0) 179.27 -0.000198 1.39 180.66
|
|
56. D(C 5,N 2,C 1,N 0) -2.10 -0.000236 1.39 -0.71
|
|
57. D(C 5,N 2,C 1,O 10) 178.59 0.000066 0.24 178.83
|
|
58. D(H 17,N 2,C 1,O 10) -0.03 0.000104 0.24 0.21
|
|
59. D(O 11,C 3,N 0,H 9) 1.89 0.000308 -0.92 0.97
|
|
60. D(O 11,C 3,N 0,C 1) 178.26 -0.000165 0.81 179.06
|
|
61. D(C 4,C 3,N 0,C 1) -2.42 -0.000454 1.90 -0.52
|
|
62. D(C 4,C 3,N 0,H 9) -178.78 0.000018 0.17 -178.61
|
|
63. D(N 6,C 4,C 3,N 0) -179.71 0.000085 -0.37 -180.08
|
|
64. D(C 5,C 4,C 3,O 11) 179.96 -0.000145 0.43 180.39
|
|
65. D(C 5,C 4,C 3,N 0) 0.69 0.000163 -0.75 -0.06
|
|
66. D(N 6,C 4,C 3,O 11) -0.43 -0.000223 0.80 0.37
|
|
67. D(N 8,C 5,C 4,N 6) -0.05 -0.000084 0.20 0.14
|
|
68. D(N 2,C 5,C 4,N 6) -179.76 0.000040 -0.24 -180.00
|
|
69. D(N 2,C 5,C 4,C 3) -0.07 -0.000021 0.06 -0.01
|
|
70. D(N 8,C 5,N 2,H 17) -0.26 0.000180 -0.93 -1.18
|
|
71. D(N 8,C 5,N 2,C 1) -178.83 0.000217 -0.92 -179.75
|
|
72. D(N 8,C 5,C 4,C 3) 179.64 -0.000145 0.49 180.13
|
|
73. D(C 4,C 5,N 2,H 17) 179.41 0.000034 -0.42 178.99
|
|
74. D(C 4,C 5,N 2,C 1) 0.83 0.000070 -0.41 0.42
|
|
75. D(C 12,N 6,C 4,C 5) 177.60 0.000021 -0.07 177.53
|
|
76. D(C 12,N 6,C 4,C 3) -2.06 0.000088 -0.39 -2.45
|
|
77. D(C 7,N 6,C 4,C 5) 0.22 0.000160 -0.38 -0.16
|
|
78. D(C 7,N 6,C 4,C 3) -179.44 0.000227 -0.70 -180.14
|
|
79. D(H 14,C 7,N 6,C 4) -179.81 -0.000041 0.09 -179.72
|
|
80. D(N 8,C 7,N 6,C 12) -177.65 -0.000072 0.13 -177.51
|
|
81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.42 0.09
|
|
82. D(H 14,C 7,N 6,C 12) 2.87 0.000085 -0.19 2.68
|
|
83. D(C 5,N 8,C 7,H 14) 179.75 -0.000017 0.01 179.77
|
|
84. D(C 5,N 8,C 7,N 6) 0.29 0.000142 -0.29 -0.00
|
|
85. D(C 7,N 8,C 5,C 4) -0.14 -0.000029 0.05 -0.08
|
|
86. D(C 7,N 8,C 5,N 2) 179.55 -0.000167 0.51 180.06
|
|
87. D(H 16,C 12,N 6,C 4) -73.95 -0.000167 -0.01 -73.96
|
|
88. D(H 15,C 12,N 6,C 7) -138.03 -0.000056 0.28 -137.75
|
|
89. D(H 15,C 12,N 6,C 4) 45.17 0.000113 -0.07 45.10
|
|
90. D(H 13,C 12,N 6,C 7) -17.49 -0.000099 0.29 -17.20
|
|
91. D(H 13,C 12,N 6,C 4) 165.71 0.000070 -0.07 165.64
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.069 %)
|
|
Internal coordinates : 0.000 s ( 0.080 %)
|
|
B/P matrices and projection : 0.003 s ( 7.505 %)
|
|
Hessian update/contruction : 0.040 s (88.522 %)
|
|
Making the step : 0.001 s ( 1.896 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.252 %)
|
|
Storing new data : 0.000 s ( 0.120 %)
|
|
Checking convergence : 0.000 s ( 0.145 %)
|
|
Final printing : 0.001 s ( 1.410 %)
|
|
Total time : 0.045 s
|
|
|
|
Time for energy+gradient : 26.257 s
|
|
Time for complete geometry iter : 26.330 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 6 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.490636 0.635423 -0.189250
|
|
C 1.695010 -0.750192 -0.331947
|
|
N 0.518973 -1.501214 -0.268657
|
|
C 0.300013 1.374011 0.021525
|
|
C -0.827963 0.471459 0.073838
|
|
C -0.709883 -0.913920 -0.067635
|
|
N -2.183701 0.696634 0.257665
|
|
C -2.776189 -0.534024 0.212408
|
|
N -1.914423 -1.536565 0.016644
|
|
H 2.352394 1.188088 -0.219341
|
|
O 2.800338 -1.244406 -0.487734
|
|
O 0.303039 2.597151 0.140856
|
|
C -2.810456 1.984322 0.502699
|
|
H -3.901124 1.888350 0.349911
|
|
H -3.862143 -0.652262 0.326533
|
|
H -2.396022 2.739602 -0.190487
|
|
H -2.613166 2.327760 1.538289
|
|
H 0.608646 -2.514967 -0.356329
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.816893 1.200775 -0.357631
|
|
1 C 6.0000 0 12.011 3.203105 -1.417657 -0.627288
|
|
2 N 7.0000 0 14.007 0.980716 -2.836883 -0.507687
|
|
3 C 6.0000 0 12.011 0.566943 2.596505 0.040676
|
|
4 C 6.0000 0 12.011 -1.564623 0.890929 0.139533
|
|
5 C 6.0000 0 12.011 -1.341484 -1.727058 -0.127811
|
|
6 N 7.0000 0 14.007 -4.126597 1.316447 0.486917
|
|
7 C 6.0000 0 12.011 -5.246236 -1.009159 0.401392
|
|
8 N 7.0000 0 14.007 -3.617735 -2.903687 0.031452
|
|
9 H 1.0000 0 1.008 4.445380 2.245161 -0.414495
|
|
10 O 8.0000 0 15.999 5.291872 -2.351586 -0.921684
|
|
11 O 8.0000 0 15.999 0.572661 4.907904 0.266179
|
|
12 C 6.0000 0 12.011 -5.310992 3.749825 0.949963
|
|
13 H 1.0000 0 1.008 -7.372056 3.568465 0.661236
|
|
14 H 1.0000 0 1.008 -7.298392 -1.232596 0.617058
|
|
15 H 1.0000 0 1.008 -4.527825 5.177097 -0.359969
|
|
16 H 1.0000 0 1.008 -4.938168 4.398829 2.906945
|
|
17 H 1.0000 0 1.008 1.150175 -4.752599 -0.673364
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.407856169019 0.00000000 0.00000000
|
|
N 2 1 0 1.396819161664 113.72564118 0.00000000
|
|
C 1 2 3 1.416870192129 130.54995684 0.86958970
|
|
C 4 1 2 1.445568174825 109.61008951 359.50920217
|
|
C 3 2 1 1.376738715310 121.92160644 359.23720004
|
|
N 5 4 1 1.386550268596 131.78690490 179.97453805
|
|
C 7 5 4 1.366604398268 105.85943217 179.87589666
|
|
N 8 7 5 1.336432778091 113.62984567 0.10628433
|
|
H 1 2 3 1.024192615580 113.95154262 179.02497272
|
|
O 2 1 3 1.220765243553 122.87571067 180.43953703
|
|
O 4 1 2 1.228950585206 122.08605767 179.11780735
|
|
C 7 5 4 1.452929624214 126.02058197 357.55194230
|
|
H 13 7 5 1.105491948602 108.98616188 165.64330003
|
|
H 8 7 5 1.098317553514 121.47796319 180.29652174
|
|
H 13 7 5 1.105762040263 109.75254764 45.09183012
|
|
H 13 7 5 1.108747051488 110.81104275 286.03105299
|
|
H 3 2 1 1.021481235326 117.11625439 180.63580416
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.660462595398 0.00000000 0.00000000
|
|
N 2 1 0 2.639605674158 113.72564118 0.00000000
|
|
C 1 2 3 2.677496630441 130.54995684 0.86958970
|
|
C 4 1 2 2.731727958331 109.61008951 359.50920217
|
|
C 3 2 1 2.601659129903 121.92160644 359.23720004
|
|
N 5 4 1 2.620200278561 131.78690490 179.97453805
|
|
C 7 5 4 2.582508046138 105.85943217 179.87589666
|
|
N 8 7 5 2.525491946987 113.62984567 0.10628433
|
|
H 1 2 3 1.935443551831 113.95154262 179.02497272
|
|
O 2 1 3 2.306911984126 122.87571067 180.43953703
|
|
O 4 1 2 2.322380038161 122.08605767 179.11780735
|
|
C 7 5 4 2.745639081625 126.02058197 357.55194230
|
|
H 13 7 5 2.089077026113 108.98616188 165.64330003
|
|
H 8 7 5 2.075519384219 121.47796319 180.29652174
|
|
H 13 7 5 2.089587425383 109.75254764 45.09183012
|
|
H 13 7 5 2.095228279106 110.81104275 286.03105299
|
|
H 3 2 1 1.930319785705 117.11625439 180.63580416
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3636
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9568
|
|
la=0 lb=0: 1030 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 322 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.365940926378 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.365e-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 ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 91528
|
|
Total number of batches ... 1440
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 0.9 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.0 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6658751432419194 0.00e+00 9.78e-05 2.45e-03 5.27e-03 0.700 1.4
|
|
2 -600.6659386008334423 -6.35e-05 8.79e-05 2.35e-03 4.08e-03 0.700 1.2
|
|
***Turning on AO-DIIS***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
3 -600.6659870806915933 -4.85e-05 2.24e-04 6.03e-03 2.96e-03 1.4
|
|
*** Restarting incremental Fock matrix formation ***
|
|
4 -600.6661006323797665 -1.14e-04 2.23e-05 5.42e-04 6.85e-05 1.7
|
|
5 -600.6661000876467824 5.45e-07 1.52e-05 5.33e-04 2.48e-04 1.3
|
|
6 -600.6661009242627642 -8.37e-07 8.81e-06 1.70e-04 3.62e-05 1.2
|
|
7 -600.6661008364987993 8.78e-08 5.03e-06 1.61e-04 7.98e-05 1.2
|
|
8 -600.6661009694234963 -1.33e-07 4.08e-06 8.37e-05 2.21e-05 1.1
|
|
9 -600.6661009431682032 2.63e-08 2.30e-06 8.04e-05 3.82e-05 1.1
|
|
10 -600.6661009827853377 -3.96e-08 1.44e-06 3.56e-05 4.56e-06 1.2
|
|
11 -600.6661009792387631 3.55e-09 7.91e-07 1.69e-05 5.81e-06 1.0
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 11 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66610098175397 Eh -16344.95557 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.36594092637824 Eh 18894.65784 eV
|
|
Electronic Energy : -1295.03204190813221 Eh -35239.61341 eV
|
|
One Electron Energy: -2194.86589061966833 Eh -59725.33726 eV
|
|
Two Electron Energy: 899.83384871153623 Eh 24485.72385 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.81982208892191 Eh -32539.91166 eV
|
|
Kinetic Energy : 595.15372110716794 Eh 16194.95609 eV
|
|
Virial Ratio : 2.00926211108003
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000022980846 electrons
|
|
N(Beta) : 43.000022980846 electrons
|
|
N(Total) : 86.000045961693 electrons
|
|
E(X) : -75.949897512261 Eh
|
|
E(C) : -2.945059304710 Eh
|
|
E(XC) : -78.894956816970 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -3.5466e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.6862e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 7.9087e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.9619e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 5.8082e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.2573e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 14 sec
|
|
Finished LeanSCF after 15.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021564981
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687665962424
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.4 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000309956 0.000111934 -0.000031078
|
|
2 C : 0.000384281 -0.000164069 -0.000059072
|
|
3 N : 0.000215868 -0.000296085 -0.000056863
|
|
4 C : 0.000263277 0.000354045 -0.000003247
|
|
5 C : -0.000221394 -0.000062882 0.000016247
|
|
6 C : -0.000454626 -0.000151669 0.000037338
|
|
7 N : -0.000334105 -0.000010041 0.000035894
|
|
8 C : 0.000046812 -0.000152461 -0.000022786
|
|
9 N : -0.000289681 -0.000375935 -0.000003542
|
|
10 H : 0.000158833 0.000085678 -0.000008220
|
|
11 O : 0.000344026 -0.000160972 -0.000052246
|
|
12 O : 0.000237879 0.000463549 0.000008518
|
|
13 C : -0.000384837 0.000356492 0.000090170
|
|
14 H : -0.000077301 0.000074232 0.000011043
|
|
15 H : -0.000087979 -0.000060115 0.000003541
|
|
16 H : -0.000080724 0.000099156 -0.000002893
|
|
17 H : -0.000086608 0.000088834 0.000059745
|
|
18 H : 0.000056325 -0.000199690 -0.000022548
|
|
|
|
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 ... 0.0014507568
|
|
RMS gradient ... 0.0001974230
|
|
MAX gradient ... 0.0004635494
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : -0.000573299 0.000209498 -0.000069244
|
|
2 C : 0.000813334 -0.000442313 -0.001337856
|
|
3 N : 0.000076687 0.000275734 0.000208978
|
|
4 C : 0.000202519 0.000728730 -0.000961800
|
|
5 C : 0.000208767 0.000047631 -0.000413178
|
|
6 C : 0.000045877 -0.000295570 0.000199265
|
|
7 N : -0.000293330 0.000120834 0.000624134
|
|
8 C : -0.000484437 0.000323045 -0.000293877
|
|
9 N : -0.000223986 -0.000250212 0.000308471
|
|
10 H : 0.000191201 -0.000007420 0.000429907
|
|
11 O : -0.000168616 0.000101962 0.000584059
|
|
12 O : 0.000077954 -0.000331385 0.000567957
|
|
13 C : 0.000028621 -0.000289079 0.000143002
|
|
14 H : 0.000144230 -0.000090439 -0.000023712
|
|
15 H : 0.000004228 -0.000098332 -0.000118306
|
|
16 H : 0.000052825 0.000141038 -0.000167133
|
|
17 H : -0.000058046 0.000020206 0.000115139
|
|
18 H : -0.000044529 -0.000163927 0.000204196
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000195705 -0.0000302281 -0.0001813987
|
|
|
|
Norm of the Cartesian gradient ... 0.0027299172
|
|
RMS gradient ... 0.0003714947
|
|
MAX gradient ... 0.0013378563
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.441 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.309 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 1.705 sec ( 18.1%)
|
|
XC gradient .... 7.394 sec ( 78.3%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.687665962 Eh
|
|
Current gradient norm .... 0.002729917 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.998472651
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000061833 0.008145118 0.016858691 0.017303540 0.018552725
|
|
Length of the computed step .... 0.055332727
|
|
The final length of the internal step .... 0.055332727
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0058004458
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0077899215 RMS(Int)= 1.6100408368
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000031011
|
|
Previously predicted energy change .... -0.000056347
|
|
Actually observed energy change .... -0.000039782
|
|
Ratio of predicted to observed change .... 0.706021090
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000397819 0.0000050000 NO
|
|
RMS gradient 0.0001982218 0.0001000000 NO
|
|
MAX gradient 0.0004884362 0.0003000000 NO
|
|
RMS step 0.0058004458 0.0020000000 NO
|
|
MAX step 0.0223965424 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0005 Max(Angles) 0.09
|
|
Max(Dihed) 1.28 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4079 0.000399 -0.0002 1.4077
|
|
2. B(N 2,C 1) 1.3968 0.000305 -0.0000 1.3968
|
|
3. B(C 3,N 0) 1.4169 -0.000011 0.0003 1.4172
|
|
4. B(C 4,C 3) 1.4456 0.000340 -0.0003 1.4453
|
|
5. B(C 5,C 4) 1.3976 0.000236 -0.0001 1.3974
|
|
6. B(C 5,N 2) 1.3767 0.000298 -0.0001 1.3766
|
|
7. B(N 6,C 4) 1.3866 0.000438 -0.0005 1.3861
|
|
8. B(C 7,N 6) 1.3666 0.000076 0.0000 1.3666
|
|
9. B(N 8,C 7) 1.3364 0.000241 -0.0001 1.3364
|
|
10. B(N 8,C 5) 1.3586 0.000433 -0.0004 1.3582
|
|
11. B(H 9,N 0) 1.0242 0.000145 -0.0003 1.0239
|
|
12. B(O 10,C 1) 1.2208 -0.000268 0.0000 1.2208
|
|
13. B(O 11,C 3) 1.2290 -0.000274 -0.0000 1.2289
|
|
14. B(C 12,N 6) 1.4529 -0.000258 0.0003 1.4532
|
|
15. B(H 13,C 12) 1.1055 -0.000130 -0.0001 1.1054
|
|
16. B(H 14,C 7) 1.0983 -0.000006 -0.0000 1.0983
|
|
17. B(H 15,C 12) 1.1058 0.000219 0.0002 1.1060
|
|
18. B(H 16,C 12) 1.1087 0.000103 -0.0001 1.1086
|
|
19. B(H 17,N 2) 1.0215 0.000140 -0.0002 1.0213
|
|
20. A(C 1,N 0,C 3) 130.55 0.000228 -0.09 130.46
|
|
21. A(C 1,N 0,H 9) 113.95 -0.000162 0.08 114.03
|
|
22. A(C 3,N 0,H 9) 115.48 -0.000072 0.04 115.51
|
|
23. A(N 2,C 1,O 10) 123.40 0.000183 -0.09 123.30
|
|
24. A(N 0,C 1,O 10) 122.88 0.000078 -0.07 122.80
|
|
25. A(N 0,C 1,N 2) 113.73 -0.000265 0.09 113.82
|
|
26. A(C 1,N 2,H 17) 117.12 -0.000014 0.02 117.14
|
|
27. A(C 5,N 2,H 17) 120.95 -0.000171 0.06 121.01
|
|
28. A(C 1,N 2,C 5) 121.92 0.000182 -0.08 121.84
|
|
29. A(N 0,C 3,C 4) 109.61 -0.000064 0.04 109.65
|
|
30. A(C 4,C 3,O 11) 128.30 0.000035 -0.00 128.30
|
|
31. A(N 0,C 3,O 11) 122.09 0.000025 -0.05 122.04
|
|
32. A(C 3,C 4,N 6) 131.79 0.000032 0.01 131.80
|
|
33. A(C 3,C 4,C 5) 123.32 0.000048 -0.02 123.30
|
|
34. A(C 5,C 4,N 6) 104.89 -0.000081 0.01 104.90
|
|
35. A(N 2,C 5,C 4) 120.87 -0.000127 0.05 120.92
|
|
36. A(C 4,C 5,N 8) 111.91 -0.000071 -0.01 111.90
|
|
37. A(N 2,C 5,N 8) 127.22 0.000198 -0.05 127.18
|
|
38. A(C 7,N 6,C 12) 128.07 -0.000176 0.03 128.11
|
|
39. A(C 4,N 6,C 12) 126.02 0.000033 -0.04 125.98
|
|
40. A(C 4,N 6,C 7) 105.86 0.000146 0.01 105.87
|
|
41. A(N 6,C 7,N 8) 113.63 -0.000091 -0.03 113.60
|
|
42. A(N 8,C 7,H 14) 124.89 -0.000071 0.06 124.95
|
|
43. A(N 6,C 7,H 14) 121.48 0.000162 -0.03 121.44
|
|
44. A(C 5,N 8,C 7) 103.71 0.000096 0.02 103.73
|
|
45. A(H 15,C 12,H 16) 107.89 0.000040 0.02 107.91
|
|
46. A(H 13,C 12,H 16) 109.36 0.000016 0.03 109.39
|
|
47. A(N 6,C 12,H 16) 110.81 0.000086 -0.05 110.76
|
|
48. A(H 13,C 12,H 15) 110.02 0.000034 0.04 110.06
|
|
49. A(N 6,C 12,H 15) 109.75 0.000036 -0.09 109.66
|
|
50. A(N 6,C 12,H 13) 108.99 -0.000208 0.06 109.04
|
|
51. D(N 2,C 1,N 0,C 3) 0.87 -0.000207 -0.47 0.40
|
|
52. D(N 2,C 1,N 0,H 9) 179.02 -0.000478 1.02 180.05
|
|
53. D(O 10,C 1,N 0,H 9) -0.54 0.000066 0.21 -0.32
|
|
54. D(O 10,C 1,N 0,C 3) -178.69 0.000337 -1.28 -179.97
|
|
55. D(H 17,N 2,C 1,N 0) -179.36 0.000289 -0.14 -179.50
|
|
56. D(C 5,N 2,C 1,N 0) -0.76 0.000142 0.24 -0.53
|
|
57. D(C 5,N 2,C 1,O 10) 178.80 -0.000406 1.04 179.83
|
|
58. D(H 17,N 2,C 1,O 10) 0.19 -0.000259 0.66 0.86
|
|
59. D(O 11,C 3,N 0,H 9) 0.99 -0.000060 -0.33 0.65
|
|
60. D(O 11,C 3,N 0,C 1) 179.12 -0.000334 1.17 180.29
|
|
61. D(C 4,C 3,N 0,C 1) -0.49 0.000151 0.47 -0.02
|
|
62. D(C 4,C 3,N 0,H 9) -178.62 0.000425 -1.03 -179.66
|
|
63. D(N 6,C 4,C 3,N 0) 179.97 -0.000283 0.44 180.41
|
|
64. D(C 5,C 4,C 3,O 11) -179.57 0.000488 -0.99 -180.56
|
|
65. D(C 5,C 4,C 3,N 0) 0.01 -0.000035 -0.23 -0.23
|
|
66. D(N 6,C 4,C 3,O 11) 0.40 0.000241 -0.32 0.08
|
|
67. D(N 8,C 5,C 4,N 6) 0.16 0.000112 -0.13 0.03
|
|
68. D(N 2,C 5,C 4,N 6) -179.96 0.000187 -0.43 -180.39
|
|
69. D(N 2,C 5,C 4,C 3) 0.01 -0.000004 0.09 0.10
|
|
70. D(N 8,C 5,N 2,H 17) -1.19 -0.000115 -0.07 -1.26
|
|
71. D(N 8,C 5,N 2,C 1) -179.74 0.000035 -0.45 -180.18
|
|
72. D(N 8,C 5,C 4,C 3) -179.87 -0.000079 0.39 -179.48
|
|
73. D(C 4,C 5,N 2,H 17) 178.95 -0.000203 0.28 179.23
|
|
74. D(C 4,C 5,N 2,C 1) 0.40 -0.000053 -0.09 0.31
|
|
75. D(C 12,N 6,C 4,C 5) 177.53 -0.000150 0.23 177.75
|
|
76. D(C 12,N 6,C 4,C 3) -2.45 0.000063 -0.35 -2.80
|
|
77. D(C 7,N 6,C 4,C 5) -0.15 -0.000216 0.23 0.08
|
|
78. D(C 7,N 6,C 4,C 3) 179.88 -0.000003 -0.35 179.53
|
|
79. D(H 14,C 7,N 6,C 4) -179.70 0.000113 -0.15 -179.86
|
|
80. D(N 8,C 7,N 6,C 12) -177.51 0.000193 -0.25 -177.75
|
|
81. D(N 8,C 7,N 6,C 4) 0.11 0.000267 -0.24 -0.14
|
|
82. D(H 14,C 7,N 6,C 12) 2.68 0.000039 -0.16 2.53
|
|
83. D(C 5,N 8,C 7,H 14) 179.79 -0.000033 0.08 179.87
|
|
84. D(C 5,N 8,C 7,N 6) -0.01 -0.000193 0.16 0.15
|
|
85. D(C 7,N 8,C 5,C 4) -0.09 0.000043 -0.02 -0.11
|
|
86. D(C 7,N 8,C 5,N 2) -179.97 -0.000038 0.31 -179.66
|
|
87. D(H 16,C 12,N 6,C 4) -73.97 -0.000129 0.11 -73.86
|
|
88. D(H 15,C 12,N 6,C 7) -137.75 0.000087 0.04 -137.70
|
|
89. D(H 15,C 12,N 6,C 4) 45.09 -0.000003 0.04 45.13
|
|
90. D(H 13,C 12,N 6,C 7) -17.20 0.000021 0.07 -17.13
|
|
91. D(H 13,C 12,N 6,C 4) 165.64 -0.000069 0.06 165.71
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.296 %)
|
|
Internal coordinates : 0.000 s ( 0.348 %)
|
|
B/P matrices and projection : 0.004 s (31.780 %)
|
|
Hessian update/contruction : 0.000 s ( 3.469 %)
|
|
Making the step : 0.001 s ( 7.643 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.026 %)
|
|
Storing new data : 0.000 s ( 0.461 %)
|
|
Checking convergence : 0.000 s ( 0.504 %)
|
|
Final printing : 0.006 s (54.465 %)
|
|
Total time : 0.012 s
|
|
|
|
Time for energy+gradient : 25.767 s
|
|
Time for complete geometry iter : 25.810 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 7 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.491966 0.635161 -0.178869
|
|
C 1.694251 -0.749825 -0.328748
|
|
N 0.519116 -1.502099 -0.264521
|
|
C 0.300390 1.372938 0.031287
|
|
C -0.827164 0.470365 0.084350
|
|
C -0.708981 -0.914505 -0.060714
|
|
N -2.183426 0.695856 0.260112
|
|
C -2.776120 -0.534626 0.212138
|
|
N -1.913822 -1.536650 0.016627
|
|
H 2.351514 1.189608 -0.225996
|
|
O 2.797226 -1.242351 -0.505334
|
|
O 0.301659 2.597304 0.136971
|
|
C -2.810532 1.984539 0.500668
|
|
H -3.900557 1.890211 0.343119
|
|
H -3.862498 -0.651975 0.322627
|
|
H -2.390865 2.737741 -0.192003
|
|
H -2.616723 2.328574 1.536596
|
|
H 0.608545 -2.515017 -0.359322
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.819407 1.200280 -0.338013
|
|
1 C 6.0000 0 12.011 3.201671 -1.416964 -0.621244
|
|
2 N 7.0000 0 14.007 0.980987 -2.838555 -0.499871
|
|
3 C 6.0000 0 12.011 0.567655 2.594477 0.059125
|
|
4 C 6.0000 0 12.011 -1.563113 0.888860 0.159399
|
|
5 C 6.0000 0 12.011 -1.339779 -1.728163 -0.114733
|
|
6 N 7.0000 0 14.007 -4.126077 1.314978 0.491540
|
|
7 C 6.0000 0 12.011 -5.246106 -1.010296 0.400883
|
|
8 N 7.0000 0 14.007 -3.616599 -2.903847 0.031420
|
|
9 H 1.0000 0 1.008 4.443717 2.248033 -0.427070
|
|
10 O 8.0000 0 15.999 5.285991 -2.347703 -0.954943
|
|
11 O 8.0000 0 15.999 0.570053 4.908192 0.258837
|
|
12 C 6.0000 0 12.011 -5.311136 3.750235 0.946125
|
|
13 H 1.0000 0 1.008 -7.370985 3.571982 0.648400
|
|
14 H 1.0000 0 1.008 -7.299064 -1.232053 0.609676
|
|
15 H 1.0000 0 1.008 -4.518081 5.173580 -0.362833
|
|
16 H 1.0000 0 1.008 -4.944890 4.400368 2.903745
|
|
17 H 1.0000 0 1.008 1.149984 -4.752693 -0.679020
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.407682465529 0.00000000 0.00000000
|
|
N 2 1 0 1.396775814363 113.83477617 0.00000000
|
|
C 1 2 3 1.417157149104 130.45313976 0.39333771
|
|
C 4 1 2 1.445279229613 109.65201513 359.97136077
|
|
C 3 2 1 1.376599237432 121.83532546 359.47841040
|
|
N 5 4 1 1.386068438099 131.79334844 180.41065216
|
|
C 7 5 4 1.366628670453 105.86880855 179.51160692
|
|
N 8 7 5 1.336351250956 113.60400319 359.85450217
|
|
H 1 2 3 1.023940455174 114.03048536 180.03232921
|
|
O 2 1 3 1.220785769267 122.83210697 179.64439668
|
|
O 4 1 2 1.228918629973 122.04323733 180.28066043
|
|
C 7 5 4 1.453214401431 125.98028394 357.19348067
|
|
H 13 7 5 1.105383900616 109.04241531 165.70713001
|
|
H 8 7 5 1.098269895279 121.44418411 180.14043544
|
|
H 13 7 5 1.105995232533 109.66368595 45.13033558
|
|
H 13 7 5 1.108633897133 110.75834832 286.13719369
|
|
H 3 2 1 1.021268113960 117.14443457 180.51046343
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.660134343373 0.00000000 0.00000000
|
|
N 2 1 0 2.639523759631 113.83477617 0.00000000
|
|
C 1 2 3 2.678038900536 130.45313976 0.39333771
|
|
C 4 1 2 2.731181931013 109.65201513 359.97136077
|
|
C 3 2 1 2.601395554911 121.83532546 359.47841040
|
|
N 5 4 1 2.619289750879 131.79334844 180.41065216
|
|
C 7 5 4 2.582553913921 105.86880855 179.51160692
|
|
N 8 7 5 2.525337883030 113.60400319 359.85450217
|
|
H 1 2 3 1.934967037722 114.03048536 180.03232921
|
|
O 2 1 3 2.306950772103 122.83210697 179.64439668
|
|
O 4 1 2 2.322319651522 122.04323733 180.28066043
|
|
C 7 5 4 2.746177232574 125.98028394 357.19348067
|
|
H 13 7 5 2.088872845009 109.04241531 165.70713001
|
|
H 8 7 5 2.075429323207 121.44418411 180.14043544
|
|
H 13 7 5 2.090028094910 109.66368595 45.13033558
|
|
H 13 7 5 2.095014448364 110.75834832 286.13719369
|
|
H 3 2 1 1.929917044691 117.14443457 180.51046343
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3636
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9570
|
|
la=0 lb=0: 1030 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 322 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.441145117269 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.352e-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 ... 91529
|
|
Total number of batches ... 1441
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 1.0 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.1 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.2 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6657479938637607 0.00e+00 7.10e-05 2.33e-03 7.92e-03 0.700 1.6
|
|
2 -600.6658547849108345 -1.07e-04 6.61e-05 2.13e-03 6.12e-03 0.700 1.4
|
|
***Turning on AO-DIIS***
|
|
3 -600.6659364405450106 -8.17e-05 5.00e-05 1.59e-03 4.45e-03 0.700 1.3
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
4 -600.6659940912272759 -5.77e-05 1.21e-04 3.82e-03 3.16e-03 1.3
|
|
*** Restarting incremental Fock matrix formation ***
|
|
5 -600.6661285912059611 -1.34e-04 1.02e-05 2.93e-04 5.13e-05 1.6
|
|
6 -600.6661284989199885 9.23e-08 7.65e-06 2.44e-04 1.07e-04 1.2
|
|
7 -600.6661286865994498 -1.88e-07 5.27e-06 9.10e-05 2.39e-05 1.0
|
|
8 -600.6661287003453253 -1.37e-08 3.10e-06 8.88e-05 2.03e-05 0.9
|
|
9 -600.6661287051506406 -4.81e-09 2.89e-06 5.36e-05 2.70e-05 0.9
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 9 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66612871337384 Eh -16344.95632 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.44114511726866 Eh 18896.70425 eV
|
|
Electronic Energy : -1295.10727383064250 Eh -35241.66057 eV
|
|
One Electron Energy: -2195.01710884833528 Eh -59729.45212 eV
|
|
Two Electron Energy: 899.90983501769279 Eh 24487.79155 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.82374902888978 Eh -32540.01851 eV
|
|
Kinetic Energy : 595.15762031551594 Eh 16195.06219 eV
|
|
Virial Ratio : 2.00925554543843
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000022049005 electrons
|
|
N(Beta) : 43.000022049005 electrons
|
|
N(Total) : 86.000044098010 electrons
|
|
E(X) : -75.950829264320 Eh
|
|
E(C) : -2.945126957243 Eh
|
|
E(XC) : -78.895956221563 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 4.8053e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 5.3640e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.8942e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.1597e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.7029e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 7.8860e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 12 sec
|
|
Finished LeanSCF after 12.4 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021568227
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687696940015
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.7 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000310620 0.000111804 -0.000027203
|
|
2 C : 0.000383923 -0.000164002 -0.000059433
|
|
3 N : 0.000215889 -0.000296461 -0.000055352
|
|
4 C : 0.000263338 0.000353768 -0.000001081
|
|
5 C : -0.000222708 -0.000063765 0.000017408
|
|
6 C : -0.000457378 -0.000150493 0.000038018
|
|
7 N : -0.000333466 -0.000010870 0.000036033
|
|
8 C : 0.000050456 -0.000152573 -0.000021929
|
|
9 N : -0.000289556 -0.000375622 -0.000003917
|
|
10 H : 0.000158779 0.000086023 -0.000010202
|
|
11 O : 0.000343747 -0.000160714 -0.000055344
|
|
12 O : 0.000237426 0.000463731 0.000007419
|
|
13 C : -0.000384678 0.000356677 0.000088988
|
|
14 H : -0.000077399 0.000074302 0.000010685
|
|
15 H : -0.000087987 -0.000060090 0.000003224
|
|
16 H : -0.000080532 0.000099162 -0.000003135
|
|
17 H : -0.000086773 0.000088883 0.000059445
|
|
18 H : 0.000056301 -0.000199760 -0.000023622
|
|
|
|
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 ... 0.0014515533
|
|
RMS gradient ... 0.0001975314
|
|
MAX gradient ... 0.0004637309
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : 0.000275293 0.000503250 -0.000522917
|
|
2 C : 0.000439200 -0.000329583 0.000592024
|
|
3 N : 0.000000517 -0.000395039 -0.000556435
|
|
4 C : -0.000051546 0.000400874 0.000419146
|
|
5 C : -0.000162311 0.000146029 -0.000484148
|
|
6 C : 0.000092690 -0.000008481 0.000260349
|
|
7 N : 0.000099931 -0.000001875 0.000149066
|
|
8 C : -0.000440026 0.000103719 0.000044897
|
|
9 N : 0.000063886 -0.000000002 0.000030729
|
|
10 H : 0.000002446 -0.000022846 0.000183390
|
|
11 O : -0.000428699 0.000217626 -0.000243045
|
|
12 O : 0.000083926 -0.000403050 -0.000043938
|
|
13 C : -0.000304769 -0.000223826 0.000211457
|
|
14 H : 0.000173018 -0.000019722 -0.000001874
|
|
15 H : 0.000029367 -0.000020429 -0.000065606
|
|
16 H : 0.000165487 0.000160138 -0.000299105
|
|
17 H : 0.000003629 -0.000078238 0.000065575
|
|
18 H : -0.000042039 -0.000028544 0.000260433
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000038559 -0.0000409818 -0.0002102952
|
|
|
|
Norm of the Cartesian gradient ... 0.0018984486
|
|
RMS gradient ... 0.0002583461
|
|
MAX gradient ... 0.0005920245
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.625 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.263 sec ( 2.7%)
|
|
RI-J Coulomb gradient .... 1.653 sec ( 17.2%)
|
|
XC gradient .... 7.672 sec ( 79.7%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.687696940 Eh
|
|
Current gradient norm .... 0.001898449 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999633997
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000013212 0.007656926 0.015045602 0.017148132 0.018179758
|
|
Length of the computed step .... 0.027063022
|
|
The final length of the internal step .... 0.027063022
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0028369756
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0026211063 RMS(Int)= 0.6583951790
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000006611
|
|
Previously predicted energy change .... -0.000031011
|
|
Actually observed energy change .... -0.000030978
|
|
Ratio of predicted to observed change .... 0.998919510
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000309776 0.0000050000 NO
|
|
RMS gradient 0.0001228835 0.0001000000 NO
|
|
MAX gradient 0.0004399780 0.0003000000 NO
|
|
RMS step 0.0028369756 0.0020000000 NO
|
|
MAX step 0.0113825538 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0006 Max(Angles) 0.03
|
|
Max(Dihed) 0.65 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4077 0.000345 -0.0004 1.4073
|
|
2. B(N 2,C 1) 1.3968 0.000251 -0.0003 1.3965
|
|
3. B(C 3,N 0) 1.4172 0.000108 -0.0001 1.4171
|
|
4. B(C 4,C 3) 1.4453 0.000202 -0.0003 1.4450
|
|
5. B(C 5,C 4) 1.3975 0.000125 -0.0001 1.3973
|
|
6. B(C 5,N 2) 1.3766 0.000160 -0.0002 1.3764
|
|
7. B(N 6,C 4) 1.3861 0.000080 -0.0001 1.3860
|
|
8. B(C 7,N 6) 1.3666 0.000034 -0.0000 1.3666
|
|
9. B(N 8,C 7) 1.3364 0.000133 -0.0001 1.3362
|
|
10. B(N 8,C 5) 1.3582 0.000110 -0.0001 1.3581
|
|
11. B(H 9,N 0) 1.0239 -0.000018 0.0000 1.0240
|
|
12. B(O 10,C 1) 1.2208 -0.000440 0.0003 1.2210
|
|
13. B(O 11,C 3) 1.2289 -0.000404 0.0002 1.2291
|
|
14. B(C 12,N 6) 1.4532 -0.000167 0.0002 1.4534
|
|
15. B(H 13,C 12) 1.1054 -0.000167 0.0002 1.1056
|
|
16. B(H 14,C 7) 1.0983 -0.000034 0.0001 1.0983
|
|
17. B(H 15,C 12) 1.1060 0.000357 -0.0006 1.1054
|
|
18. B(H 16,C 12) 1.1086 0.000037 -0.0001 1.1086
|
|
19. B(H 17,N 2) 1.0213 -0.000001 -0.0000 1.0213
|
|
20. A(C 1,N 0,C 3) 130.45 -0.000168 0.03 130.48
|
|
21. A(C 1,N 0,H 9) 114.03 0.000091 -0.01 114.02
|
|
22. A(C 3,N 0,H 9) 115.52 0.000076 -0.02 115.50
|
|
23. A(N 2,C 1,O 10) 123.33 -0.000060 0.00 123.33
|
|
24. A(N 0,C 1,O 10) 122.83 -0.000096 0.01 122.84
|
|
25. A(N 0,C 1,N 2) 113.83 0.000155 0.02 113.85
|
|
26. A(C 1,N 2,H 17) 117.14 0.000140 -0.03 117.12
|
|
27. A(C 5,N 2,H 17) 121.01 0.000006 0.00 121.02
|
|
28. A(C 1,N 2,C 5) 121.84 -0.000147 0.02 121.86
|
|
29. A(N 0,C 3,C 4) 109.65 0.000070 0.01 109.66
|
|
30. A(C 4,C 3,O 11) 128.30 0.000061 -0.01 128.29
|
|
31. A(N 0,C 3,O 11) 122.04 -0.000131 0.01 122.05
|
|
32. A(C 3,C 4,N 6) 131.79 0.000035 -0.01 131.79
|
|
33. A(C 3,C 4,C 5) 123.30 0.000017 -0.00 123.30
|
|
34. A(C 5,C 4,N 6) 104.90 -0.000052 0.01 104.91
|
|
35. A(N 2,C 5,C 4) 120.92 0.000074 0.00 120.92
|
|
36. A(C 4,C 5,N 8) 111.90 -0.000064 0.01 111.91
|
|
37. A(N 2,C 5,N 8) 127.18 -0.000010 -0.00 127.17
|
|
38. A(C 7,N 6,C 12) 128.10 -0.000117 0.02 128.12
|
|
39. A(C 4,N 6,C 12) 125.98 -0.000042 -0.00 125.98
|
|
40. A(C 4,N 6,C 7) 105.87 0.000159 -0.02 105.85
|
|
41. A(N 6,C 7,N 8) 113.60 -0.000170 0.02 113.62
|
|
42. A(N 8,C 7,H 14) 124.95 0.000051 0.01 124.96
|
|
43. A(N 6,C 7,H 14) 121.44 0.000119 -0.02 121.42
|
|
44. A(C 5,N 8,C 7) 103.73 0.000126 -0.01 103.71
|
|
45. A(H 15,C 12,H 16) 107.91 0.000134 -0.03 107.88
|
|
46. A(H 13,C 12,H 16) 109.39 0.000049 -0.00 109.39
|
|
47. A(N 6,C 12,H 16) 110.76 -0.000073 0.00 110.76
|
|
48. A(H 13,C 12,H 15) 110.06 0.000053 0.00 110.06
|
|
49. A(N 6,C 12,H 15) 109.66 -0.000126 0.01 109.68
|
|
50. A(N 6,C 12,H 13) 109.04 -0.000036 0.01 109.06
|
|
51. D(N 2,C 1,N 0,C 3) 0.39 0.000088 -0.28 0.12
|
|
52. D(N 2,C 1,N 0,H 9) -179.97 -0.000043 0.38 -179.59
|
|
53. D(O 10,C 1,N 0,H 9) -0.32 -0.000198 0.65 0.33
|
|
54. D(O 10,C 1,N 0,C 3) -179.96 -0.000068 -0.00 -179.97
|
|
55. D(H 17,N 2,C 1,N 0) -179.49 0.000061 -0.25 -179.74
|
|
56. D(C 5,N 2,C 1,N 0) -0.52 -0.000038 0.11 -0.41
|
|
57. D(C 5,N 2,C 1,O 10) 179.84 0.000118 -0.16 179.68
|
|
58. D(H 17,N 2,C 1,O 10) 0.87 0.000217 -0.52 0.34
|
|
59. D(O 11,C 3,N 0,H 9) 0.65 0.000069 -0.24 0.41
|
|
60. D(O 11,C 3,N 0,C 1) -179.72 -0.000063 0.42 -179.30
|
|
61. D(C 4,C 3,N 0,C 1) -0.03 -0.000121 0.38 0.35
|
|
62. D(C 4,C 3,N 0,H 9) -179.66 0.000011 -0.28 -179.95
|
|
63. D(N 6,C 4,C 3,N 0) -179.59 0.000015 0.05 -179.53
|
|
64. D(C 5,C 4,C 3,O 11) 179.44 0.000051 -0.42 179.02
|
|
65. D(C 5,C 4,C 3,N 0) -0.23 0.000114 -0.37 -0.60
|
|
66. D(N 6,C 4,C 3,O 11) 0.08 -0.000048 0.01 0.08
|
|
67. D(N 8,C 5,C 4,N 6) 0.03 0.000024 -0.12 -0.09
|
|
68. D(N 2,C 5,C 4,N 6) 179.61 -0.000012 -0.08 179.52
|
|
69. D(N 2,C 5,C 4,C 3) 0.10 -0.000089 0.25 0.35
|
|
70. D(N 8,C 5,N 2,H 17) -1.25 -0.000100 0.32 -0.93
|
|
71. D(N 8,C 5,N 2,C 1) 179.82 0.000002 -0.05 179.78
|
|
72. D(N 8,C 5,C 4,C 3) -179.48 -0.000053 0.21 -179.26
|
|
73. D(C 4,C 5,N 2,H 17) 179.25 -0.000057 0.28 179.52
|
|
74. D(C 4,C 5,N 2,C 1) 0.32 0.000044 -0.09 0.23
|
|
75. D(C 12,N 6,C 4,C 5) 177.75 -0.000025 0.13 177.88
|
|
76. D(C 12,N 6,C 4,C 3) -2.81 0.000061 -0.24 -3.05
|
|
77. D(C 7,N 6,C 4,C 5) 0.07 -0.000042 0.20 0.26
|
|
78. D(C 7,N 6,C 4,C 3) 179.51 0.000044 -0.17 179.34
|
|
79. D(H 14,C 7,N 6,C 4) -179.86 0.000046 -0.14 -180.00
|
|
80. D(N 8,C 7,N 6,C 12) -177.76 0.000030 -0.15 -177.91
|
|
81. D(N 8,C 7,N 6,C 4) -0.15 0.000049 -0.21 -0.36
|
|
82. D(H 14,C 7,N 6,C 12) 2.52 0.000026 -0.08 2.45
|
|
83. D(C 5,N 8,C 7,H 14) 179.86 -0.000030 0.07 179.93
|
|
84. D(C 5,N 8,C 7,N 6) 0.16 -0.000034 0.14 0.29
|
|
85. D(C 7,N 8,C 5,C 4) -0.11 0.000005 -0.01 -0.12
|
|
86. D(C 7,N 8,C 5,N 2) -179.66 0.000043 -0.05 -179.70
|
|
87. D(H 16,C 12,N 6,C 4) -73.86 -0.000039 0.07 -73.79
|
|
88. D(H 15,C 12,N 6,C 7) -137.70 0.000030 -0.03 -137.74
|
|
89. D(H 15,C 12,N 6,C 4) 45.13 0.000003 0.05 45.18
|
|
90. D(H 13,C 12,N 6,C 7) -17.13 -0.000004 -0.01 -17.14
|
|
91. D(H 13,C 12,N 6,C 4) 165.71 -0.000031 0.07 165.77
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.346 %)
|
|
Internal coordinates : 0.000 s ( 0.670 %)
|
|
B/P matrices and projection : 0.001 s (10.450 %)
|
|
Hessian update/contruction : 0.000 s ( 3.550 %)
|
|
Making the step : 0.001 s ( 8.838 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.953 %)
|
|
Storing new data : 0.000 s ( 0.513 %)
|
|
Checking convergence : 0.000 s ( 0.618 %)
|
|
Final printing : 0.007 s (74.042 %)
|
|
Total time : 0.010 s
|
|
|
|
Time for energy+gradient : 23.590 s
|
|
Time for complete geometry iter : 23.629 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 8 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.492033 0.634466 -0.175403
|
|
C 1.694113 -0.749797 -0.328139
|
|
N 0.519140 -1.501817 -0.264452
|
|
C 0.300268 1.372555 0.032040
|
|
C -0.826839 0.469954 0.087421
|
|
C -0.708892 -0.914514 -0.060492
|
|
N -2.183270 0.695748 0.260791
|
|
C -2.775606 -0.534886 0.213034
|
|
N -1.913682 -1.536673 0.015397
|
|
H 2.350873 1.189502 -0.228395
|
|
O 2.797637 -1.242694 -0.501984
|
|
O 0.300868 2.597518 0.133175
|
|
C -2.810505 1.984760 0.500387
|
|
H -3.900651 1.890737 0.342106
|
|
H -3.861967 -0.652155 0.324293
|
|
H -2.390344 2.737472 -0.191561
|
|
H -2.617371 2.329241 1.536225
|
|
H 0.608175 -2.514168 -0.365455
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.819534 1.198968 -0.331463
|
|
1 C 6.0000 0 12.011 3.201409 -1.416911 -0.620094
|
|
2 N 7.0000 0 14.007 0.981032 -2.838023 -0.499742
|
|
3 C 6.0000 0 12.011 0.567425 2.593753 0.060547
|
|
4 C 6.0000 0 12.011 -1.562500 0.888085 0.165201
|
|
5 C 6.0000 0 12.011 -1.339612 -1.728180 -0.114314
|
|
6 N 7.0000 0 14.007 -4.125783 1.314773 0.492824
|
|
7 C 6.0000 0 12.011 -5.245136 -1.010788 0.402576
|
|
8 N 7.0000 0 14.007 -3.616334 -2.903890 0.029096
|
|
9 H 1.0000 0 1.008 4.442507 2.247833 -0.431604
|
|
10 O 8.0000 0 15.999 5.286768 -2.348351 -0.948612
|
|
11 O 8.0000 0 15.999 0.568557 4.908597 0.251665
|
|
12 C 6.0000 0 12.011 -5.311084 3.750654 0.945595
|
|
13 H 1.0000 0 1.008 -7.371161 3.572974 0.646486
|
|
14 H 1.0000 0 1.008 -7.298061 -1.232395 0.612825
|
|
15 H 1.0000 0 1.008 -4.517095 5.173073 -0.361998
|
|
16 H 1.0000 0 1.008 -4.946114 4.401627 2.903045
|
|
17 H 1.0000 0 1.008 1.149283 -4.751089 -0.690609
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.407248903351 0.00000000 0.00000000
|
|
N 2 1 0 1.396478828237 113.82499417 0.00000000
|
|
C 1 2 3 1.417078556524 130.46626342 0.11863218
|
|
C 4 1 2 1.445034959239 109.64819984 0.35988294
|
|
C 3 2 1 1.376439942128 121.84670874 359.57545523
|
|
N 5 4 1 1.385981598087 131.78915696 180.47698927
|
|
C 7 5 4 1.366602590078 105.85005569 179.33768403
|
|
N 8 7 5 1.336245218996 113.62185217 359.64124489
|
|
H 1 2 3 1.023952723492 114.02515121 180.42071344
|
|
O 2 1 3 1.221038345271 122.84092550 179.90614158
|
|
O 4 1 2 1.229130363938 122.05418435 180.71637848
|
|
C 7 5 4 1.453403653443 125.97752688 356.95594431
|
|
H 13 7 5 1.105582050200 109.05711552 165.77331512
|
|
H 8 7 5 1.098322006225 121.42117884 179.99413058
|
|
H 13 7 5 1.105397249730 109.67553132 45.17568827
|
|
H 13 7 5 1.108570282025 110.75943956 286.20858250
|
|
H 3 2 1 1.021265083171 117.12596556 180.24888902
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.659315029594 0.00000000 0.00000000
|
|
N 2 1 0 2.638962537187 113.82499417 0.00000000
|
|
C 1 2 3 2.677890382083 130.46626342 0.11863218
|
|
C 4 1 2 2.730720326904 109.64819984 0.35988294
|
|
C 3 2 1 2.601094530412 121.84670874 359.57545523
|
|
N 5 4 1 2.619125647040 131.78915696 180.47698927
|
|
C 7 5 4 2.582504629154 105.85005569 179.33768403
|
|
N 8 7 5 2.525137511665 113.62185217 359.64124489
|
|
H 1 2 3 1.934990221484 114.02515121 180.42071344
|
|
O 2 1 3 2.307428071579 122.84092550 179.90614158
|
|
O 4 1 2 2.322719770729 122.05418435 180.71637848
|
|
C 7 5 4 2.746534867048 125.97752688 356.95594431
|
|
H 13 7 5 2.089247293457 109.05711552 165.77331512
|
|
H 8 7 5 2.075527798624 121.42117884 179.99413058
|
|
H 13 7 5 2.088898071179 109.67553132 45.17568827
|
|
H 13 7 5 2.094894233230 110.75943956 286.20858250
|
|
H 3 2 1 1.929911317330 117.12596556 180.24888902
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3636
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9569
|
|
la=0 lb=0: 1030 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 322 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.483159060246 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.349e-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 ... 91526
|
|
Total number of batches ... 1441
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 1.0 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.2 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------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 -600.6661049000272214 0.00e+00 1.17e-04 3.14e-03 1.54e-04 2.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -600.6661330572471797 -2.82e-05 3.75e-05 7.64e-04 1.40e-04 2.1
|
|
3 -600.6661345057405015 -1.45e-06 3.19e-05 6.91e-04 1.60e-04 1.3
|
|
4 -600.6661331915263418 1.31e-06 2.58e-05 4.54e-04 2.39e-04 1.3
|
|
5 -600.6661350977492475 -1.91e-06 4.73e-06 1.13e-04 1.88e-05 1.3
|
|
6 -600.6661350525819216 4.52e-08 3.40e-06 9.37e-05 5.05e-05 1.2
|
|
7 -600.6661351073314563 -5.47e-08 1.81e-06 5.69e-05 8.90e-06 1.1
|
|
8 -600.6661351069235479 4.08e-10 1.01e-06 2.78e-05 1.20e-05 1.2
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 8 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66613511007267 Eh -16344.95650 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.48315906024641 Eh 18897.84751 eV
|
|
Electronic Energy : -1295.14929417031908 Eh -35242.80400 eV
|
|
One Electron Energy: -2195.09876346833653 Eh -59731.67405 eV
|
|
Two Electron Energy: 899.94946929801745 Eh 24488.87005 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.82570011088478 Eh -32540.07161 eV
|
|
Kinetic Energy : 595.15956500081211 Eh 16195.11511 eV
|
|
Virial Ratio : 2.00925225844140
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000021538440 electrons
|
|
N(Beta) : 43.000021538440 electrons
|
|
N(Total) : 86.000043076879 electrons
|
|
E(X) : -75.951327668955 Eh
|
|
E(C) : -2.945173929799 Eh
|
|
E(XC) : -78.896501598754 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.0791e-10 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.7752e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.0150e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.3172e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.2049e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.6921e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 12 sec
|
|
Finished LeanSCF after 13.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021569514
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687704623846
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec)
|
|
XC gradient ... done ( 7.7 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000310655 0.000111499 -0.000025760
|
|
2 C : 0.000383743 -0.000163981 -0.000059630
|
|
3 N : 0.000215950 -0.000296272 -0.000054623
|
|
4 C : 0.000263244 0.000353590 -0.000001117
|
|
5 C : -0.000224511 -0.000065072 0.000017793
|
|
6 C : -0.000461604 -0.000149030 0.000038678
|
|
7 N : -0.000332985 -0.000011379 0.000036078
|
|
8 C : 0.000056243 -0.000152377 -0.000022312
|
|
9 N : -0.000289568 -0.000375529 -0.000004202
|
|
10 H : 0.000158719 0.000086081 -0.000010900
|
|
11 O : 0.000343804 -0.000160734 -0.000054955
|
|
12 O : 0.000237225 0.000463874 0.000006553
|
|
13 C : -0.000384757 0.000356617 0.000089005
|
|
14 H : -0.000077387 0.000074326 0.000010623
|
|
15 H : -0.000087813 -0.000060089 0.000003241
|
|
16 H : -0.000080422 0.000099258 -0.000003255
|
|
17 H : -0.000086787 0.000088897 0.000059421
|
|
18 H : 0.000056250 -0.000199677 -0.000024637
|
|
|
|
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 ... 0.0014529800
|
|
RMS gradient ... 0.0001977255
|
|
MAX gradient ... 0.0004638741
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : 0.000180319 0.000144985 -0.000184179
|
|
2 C : -0.000015394 -0.000040380 -0.000001504
|
|
3 N : 0.000018505 -0.000180176 -0.000298133
|
|
4 C : -0.000045998 0.000072320 0.000535539
|
|
5 C : -0.000118101 0.000040228 -0.000219031
|
|
6 C : 0.000026188 0.000039457 0.000155988
|
|
7 N : 0.000109143 -0.000031321 -0.000165992
|
|
8 C : -0.000101185 0.000006804 0.000336800
|
|
9 N : 0.000083528 0.000054265 -0.000160359
|
|
10 H : -0.000012689 -0.000013020 0.000019328
|
|
11 O : -0.000109272 0.000056443 0.000047838
|
|
12 O : 0.000029468 -0.000125295 -0.000109404
|
|
13 C : -0.000082283 0.000093570 -0.000052830
|
|
14 H : 0.000037545 0.000004593 -0.000011933
|
|
15 H : 0.000004793 -0.000001891 -0.000015175
|
|
16 H : 0.000005809 -0.000047708 -0.000020412
|
|
17 H : 0.000013755 -0.000065309 0.000007772
|
|
18 H : -0.000024134 -0.000007566 0.000135687
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000091635 -0.0000331485 -0.0002093652
|
|
|
|
Norm of the Cartesian gradient ... 0.0009424307
|
|
RMS gradient ... 0.0001282486
|
|
MAX gradient ... 0.0005355387
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 10.108 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.334 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 1.956 sec ( 19.3%)
|
|
XC gradient .... 7.697 sec ( 76.1%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.687704624 Eh
|
|
Current gradient norm .... 0.000942431 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999575904
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000008216 0.005918185 0.011174929 0.017252081 0.018311993
|
|
Length of the computed step .... 0.029133017
|
|
The final length of the internal step .... 0.029133017
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0030539700
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0036171420 RMS(Int)= 1.3163395159
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000004112
|
|
Previously predicted energy change .... -0.000006611
|
|
Actually observed energy change .... -0.000007684
|
|
Ratio of predicted to observed change .... 1.162292242
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000076838 0.0000050000 NO
|
|
RMS gradient 0.0000536454 0.0001000000 YES
|
|
MAX gradient 0.0001329007 0.0003000000 YES
|
|
RMS step 0.0030539700 0.0020000000 NO
|
|
MAX step 0.0095488377 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0004 Max(Angles) 0.03
|
|
Max(Dihed) 0.55 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4072 0.000076 -0.0004 1.4069
|
|
2. B(N 2,C 1) 1.3965 0.000035 -0.0002 1.3962
|
|
3. B(C 3,N 0) 1.4171 0.000061 -0.0001 1.4170
|
|
4. B(C 4,C 3) 1.4450 0.000028 -0.0002 1.4449
|
|
5. B(C 5,C 4) 1.3973 0.000006 -0.0001 1.3973
|
|
6. B(C 5,N 2) 1.3764 0.000022 -0.0001 1.3763
|
|
7. B(N 6,C 4) 1.3860 -0.000044 -0.0000 1.3860
|
|
8. B(C 7,N 6) 1.3666 -0.000009 -0.0000 1.3666
|
|
9. B(N 8,C 7) 1.3362 0.000034 -0.0001 1.3361
|
|
10. B(N 8,C 5) 1.3581 -0.000046 -0.0000 1.3580
|
|
11. B(H 9,N 0) 1.0240 -0.000018 0.0000 1.0240
|
|
12. B(O 10,C 1) 1.2210 -0.000128 0.0002 1.2213
|
|
13. B(O 11,C 3) 1.2291 -0.000133 0.0002 1.2293
|
|
14. B(C 12,N 6) 1.4534 -0.000019 0.0002 1.4536
|
|
15. B(H 13,C 12) 1.1056 -0.000034 0.0002 1.1057
|
|
16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0984
|
|
17. B(H 15,C 12) 1.1054 -0.000019 -0.0003 1.1051
|
|
18. B(H 16,C 12) 1.1086 -0.000011 -0.0000 1.1085
|
|
19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213
|
|
20. A(C 1,N 0,C 3) 130.47 -0.000084 0.02 130.48
|
|
21. A(C 1,N 0,H 9) 114.03 0.000043 -0.01 114.02
|
|
22. A(C 3,N 0,H 9) 115.51 0.000041 -0.01 115.50
|
|
23. A(N 2,C 1,O 10) 123.33 -0.000034 -0.00 123.33
|
|
24. A(N 0,C 1,O 10) 122.84 -0.000061 0.01 122.85
|
|
25. A(N 0,C 1,N 2) 113.82 0.000096 -0.03 113.79
|
|
26. A(C 1,N 2,H 17) 117.13 0.000081 -0.02 117.10
|
|
27. A(C 5,N 2,H 17) 121.02 0.000011 0.01 121.04
|
|
28. A(C 1,N 2,C 5) 121.85 -0.000093 0.02 121.86
|
|
29. A(N 0,C 3,C 4) 109.65 0.000020 -0.00 109.65
|
|
30. A(C 4,C 3,O 11) 128.30 0.000035 -0.01 128.29
|
|
31. A(N 0,C 3,O 11) 122.05 -0.000056 0.01 122.07
|
|
32. A(C 3,C 4,N 6) 131.79 0.000009 -0.00 131.79
|
|
33. A(C 3,C 4,C 5) 123.30 -0.000003 -0.01 123.29
|
|
34. A(C 5,C 4,N 6) 104.91 -0.000006 0.00 104.91
|
|
35. A(N 2,C 5,C 4) 120.91 0.000064 -0.01 120.90
|
|
36. A(C 4,C 5,N 8) 111.91 -0.000017 0.01 111.91
|
|
37. A(N 2,C 5,N 8) 127.18 -0.000047 0.01 127.18
|
|
38. A(C 7,N 6,C 12) 128.12 -0.000039 0.02 128.15
|
|
39. A(C 4,N 6,C 12) 125.98 -0.000010 -0.00 125.97
|
|
40. A(C 4,N 6,C 7) 105.85 0.000048 -0.02 105.83
|
|
41. A(N 6,C 7,N 8) 113.62 -0.000071 0.02 113.64
|
|
42. A(N 8,C 7,H 14) 124.96 0.000028 0.01 124.96
|
|
43. A(N 6,C 7,H 14) 121.42 0.000042 -0.03 121.40
|
|
44. A(C 5,N 8,C 7) 103.71 0.000045 -0.01 103.70
|
|
45. A(H 15,C 12,H 16) 107.88 0.000079 -0.03 107.85
|
|
46. A(H 13,C 12,H 16) 109.39 0.000026 -0.00 109.39
|
|
47. A(N 6,C 12,H 16) 110.76 -0.000080 0.01 110.77
|
|
48. A(H 13,C 12,H 15) 110.06 0.000013 0.01 110.07
|
|
49. A(N 6,C 12,H 15) 109.68 -0.000047 0.01 109.68
|
|
50. A(N 6,C 12,H 13) 109.06 0.000009 0.01 109.06
|
|
51. D(N 2,C 1,N 0,C 3) 0.12 0.000025 -0.26 -0.14
|
|
52. D(N 2,C 1,N 0,H 9) -179.58 -0.000011 0.38 -179.20
|
|
53. D(O 10,C 1,N 0,H 9) 0.33 0.000019 0.25 0.58
|
|
54. D(O 10,C 1,N 0,C 3) -179.98 0.000055 -0.39 -180.37
|
|
55. D(H 17,N 2,C 1,N 0) -179.75 0.000071 -0.44 -180.19
|
|
56. D(C 5,N 2,C 1,N 0) -0.42 0.000007 0.02 -0.40
|
|
57. D(C 5,N 2,C 1,O 10) 179.67 -0.000023 0.15 179.82
|
|
58. D(H 17,N 2,C 1,O 10) 0.34 0.000041 -0.32 0.03
|
|
59. D(O 11,C 3,N 0,H 9) 0.41 0.000073 -0.40 0.01
|
|
60. D(O 11,C 3,N 0,C 1) -179.28 0.000036 0.25 -179.03
|
|
61. D(C 4,C 3,N 0,C 1) 0.36 -0.000074 0.50 0.86
|
|
62. D(C 4,C 3,N 0,H 9) -179.95 -0.000037 -0.15 -180.09
|
|
63. D(N 6,C 4,C 3,N 0) -179.52 0.000067 -0.12 -179.64
|
|
64. D(C 5,C 4,C 3,O 11) 179.03 -0.000022 -0.28 178.76
|
|
65. D(C 5,C 4,C 3,N 0) -0.58 0.000097 -0.55 -1.13
|
|
66. D(N 6,C 4,C 3,O 11) 0.09 -0.000052 0.15 0.24
|
|
67. D(N 8,C 5,C 4,N 6) -0.09 -0.000039 0.02 -0.06
|
|
68. D(N 2,C 5,C 4,N 6) 179.53 -0.000057 0.07 179.60
|
|
69. D(N 2,C 5,C 4,C 3) 0.35 -0.000081 0.40 0.75
|
|
70. D(N 8,C 5,N 2,H 17) -0.93 -0.000066 0.42 -0.50
|
|
71. D(N 8,C 5,N 2,C 1) 179.77 0.000001 -0.06 179.72
|
|
72. D(N 8,C 5,C 4,C 3) -179.27 -0.000063 0.36 -178.92
|
|
73. D(C 4,C 5,N 2,H 17) 179.52 -0.000046 0.37 179.88
|
|
74. D(C 4,C 5,N 2,C 1) 0.21 0.000021 -0.11 0.11
|
|
75. D(C 12,N 6,C 4,C 5) 177.87 0.000052 -0.05 177.82
|
|
76. D(C 12,N 6,C 4,C 3) -3.04 0.000079 -0.42 -3.47
|
|
77. D(C 7,N 6,C 4,C 5) 0.25 0.000090 -0.10 0.15
|
|
78. D(C 7,N 6,C 4,C 3) 179.34 0.000116 -0.47 178.87
|
|
79. D(H 14,C 7,N 6,C 4) 179.99 -0.000016 -0.07 179.93
|
|
80. D(N 8,C 7,N 6,C 12) -177.91 -0.000080 0.09 -177.81
|
|
81. D(N 8,C 7,N 6,C 4) -0.36 -0.000117 0.13 -0.22
|
|
82. D(H 14,C 7,N 6,C 12) 2.44 0.000022 -0.11 2.34
|
|
83. D(C 5,N 8,C 7,H 14) 179.93 -0.000015 0.08 180.01
|
|
84. D(C 5,N 8,C 7,N 6) 0.30 0.000091 -0.12 0.18
|
|
85. D(C 7,N 8,C 5,C 4) -0.12 -0.000029 0.06 -0.06
|
|
86. D(C 7,N 8,C 5,N 2) -179.71 -0.000010 0.01 -179.70
|
|
87. D(H 16,C 12,N 6,C 4) -73.79 -0.000001 0.03 -73.76
|
|
88. D(H 15,C 12,N 6,C 7) -137.74 -0.000026 0.05 -137.68
|
|
89. D(H 15,C 12,N 6,C 4) 45.18 0.000017 0.00 45.18
|
|
90. D(H 13,C 12,N 6,C 7) -17.14 -0.000032 0.07 -17.07
|
|
91. D(H 13,C 12,N 6,C 4) 165.77 0.000011 0.02 165.80
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.007 %)
|
|
Internal coordinates : 0.000 s ( 0.004 %)
|
|
B/P matrices and projection : 0.027 s ( 2.580 %)
|
|
Hessian update/contruction : 0.650 s (63.208 %)
|
|
Making the step : 0.033 s ( 3.252 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.016 %)
|
|
Storing new data : 0.000 s ( 0.010 %)
|
|
Checking convergence : 0.009 s ( 0.874 %)
|
|
Final printing : 0.309 s (30.049 %)
|
|
Total time : 1.029 s
|
|
|
|
Time for energy+gradient : 24.765 s
|
|
Time for complete geometry iter : 26.534 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 9 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.492013 0.633866 -0.172673
|
|
C 1.694471 -0.750074 -0.324414
|
|
N 0.519518 -1.501783 -0.261510
|
|
C 0.299659 1.372594 0.028220
|
|
C -0.826687 0.469695 0.089058
|
|
C -0.708791 -0.914622 -0.059642
|
|
N -2.183200 0.695653 0.261491
|
|
C -2.775631 -0.534785 0.210270
|
|
N -1.913688 -1.536746 0.014267
|
|
H 2.350159 1.189473 -0.231234
|
|
O 2.798096 -1.242998 -0.499136
|
|
O 0.299625 2.598112 0.124960
|
|
C -2.810230 1.984708 0.502480
|
|
H -3.900485 1.891364 0.343435
|
|
H -3.862103 -0.651794 0.321117
|
|
H -2.389386 2.738181 -0.187718
|
|
H -2.617578 2.327936 1.538800
|
|
H 0.608217 -2.513529 -0.368784
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.819496 1.197834 -0.326304
|
|
1 C 6.0000 0 12.011 3.202087 -1.417435 -0.613053
|
|
2 N 7.0000 0 14.007 0.981747 -2.837959 -0.494182
|
|
3 C 6.0000 0 12.011 0.566273 2.593828 0.053329
|
|
4 C 6.0000 0 12.011 -1.562213 0.887595 0.168294
|
|
5 C 6.0000 0 12.011 -1.339422 -1.728385 -0.112707
|
|
6 N 7.0000 0 14.007 -4.125650 1.314594 0.494147
|
|
7 C 6.0000 0 12.011 -5.245182 -1.010597 0.397353
|
|
8 N 7.0000 0 14.007 -3.616346 -2.904029 0.026961
|
|
9 H 1.0000 0 1.008 4.441157 2.247778 -0.436969
|
|
10 O 8.0000 0 15.999 5.287636 -2.348926 -0.943230
|
|
11 O 8.0000 0 15.999 0.566209 4.909721 0.236140
|
|
12 C 6.0000 0 12.011 -5.310564 3.750554 0.949549
|
|
13 H 1.0000 0 1.008 -7.370848 3.574161 0.648998
|
|
14 H 1.0000 0 1.008 -7.298317 -1.231713 0.606823
|
|
15 H 1.0000 0 1.008 -4.515285 5.174413 -0.354735
|
|
16 H 1.0000 0 1.008 -4.946506 4.399162 2.907910
|
|
17 H 1.0000 0 1.008 1.149364 -4.749881 -0.696901
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.406878262764 0.00000000 0.00000000
|
|
N 2 1 0 1.396258669480 113.80594135 0.00000000
|
|
C 1 2 3 1.416963655413 130.48372938 359.85608150
|
|
C 4 1 2 1.444847486089 109.64337940 0.86187842
|
|
C 3 2 1 1.376318711319 121.86599069 359.59826544
|
|
N 5 4 1 1.385971502467 131.78593890 180.36350620
|
|
C 7 5 4 1.366592656960 105.83350674 178.86987796
|
|
N 8 7 5 1.336146741946 113.64193305 359.78130124
|
|
H 1 2 3 1.023983700953 114.01518691 180.80197877
|
|
O 2 1 3 1.221265927884 122.85473990 179.77827949
|
|
O 4 1 2 1.229330175670 122.06689799 180.96947215
|
|
C 7 5 4 1.453582854860 125.97305280 356.53132107
|
|
H 13 7 5 1.105741339306 109.06365241 165.79545663
|
|
H 8 7 5 1.098362595396 121.39603931 179.93308138
|
|
H 13 7 5 1.105081191260 109.68380146 45.17899841
|
|
H 13 7 5 1.108548403106 110.76864780 286.23826127
|
|
H 3 2 1 1.021275840318 117.09917604 179.80980437
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.658614620391 0.00000000 0.00000000
|
|
N 2 1 0 2.638546497431 113.80594135 0.00000000
|
|
C 1 2 3 2.677673250451 130.48372938 359.85608150
|
|
C 4 1 2 2.730366053993 109.64337940 0.86187842
|
|
C 3 2 1 2.600865437384 121.86599069 359.59826544
|
|
N 5 4 1 2.619106569082 131.78593890 180.36350620
|
|
C 7 5 4 2.582485858283 105.83350674 178.86987796
|
|
N 8 7 5 2.524951417008 113.64193305 359.78130124
|
|
H 1 2 3 1.935048760400 114.01518691 180.80197877
|
|
O 2 1 3 2.307858140389 122.85473990 179.77827949
|
|
O 4 1 2 2.323097360182 122.06689799 180.96947215
|
|
C 7 5 4 2.746873508648 125.97305280 356.53132107
|
|
H 13 7 5 2.089548306244 109.06365241 165.79545663
|
|
H 8 7 5 2.075604501041 121.39603931 179.93308138
|
|
H 13 7 5 2.088300807229 109.68380146 45.17899841
|
|
H 13 7 5 2.094852888067 110.76864780 286.23826127
|
|
H 3 2 1 1.929931645391 117.09917604 179.80980437
|
|
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - 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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3636
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9569
|
|
la=0 lb=0: 1030 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 322 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.507919796563 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.350e-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 ... 91527
|
|
Total number of batches ... 1441
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 1.0 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.8 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -600.6660981896759495 0.00e+00 4.70e-05 1.18e-03 3.35e-03 0.700 2.8
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
2 -600.6661092224728691 -1.10e-05 1.40e-04 3.59e-03 2.36e-03 1.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
3 -600.6661372258442952 -2.80e-05 1.93e-05 5.86e-04 6.39e-05 2.2
|
|
4 -600.6661375054770815 -2.80e-07 1.05e-05 2.14e-04 3.87e-05 1.0
|
|
5 -600.6661373159302002 1.90e-07 9.43e-06 2.21e-04 8.60e-05 1.1
|
|
6 -600.6661375533453793 -2.37e-07 2.60e-06 5.89e-05 1.23e-05 1.2
|
|
7 -600.6661375394485276 1.39e-08 1.81e-06 4.60e-05 2.93e-05 1.3
|
|
8 -600.6661375548153501 -1.54e-08 7.41e-07 1.67e-05 2.90e-06 1.2
|
|
9 -600.6661375539740675 8.41e-10 4.52e-07 1.37e-05 5.70e-06 1.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 9 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66613755600156 Eh -16344.95656 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.50791979656310 Eh 18898.52128 eV
|
|
Electronic Energy : -1295.17405735256466 Eh -35243.47784 eV
|
|
One Electron Energy: -2195.14661116477100 Eh -59732.97606 eV
|
|
Two Electron Energy: 899.97255381220634 Eh 24489.49821 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.82675074451822 Eh -32540.10019 eV
|
|
Kinetic Energy : 595.16061318851666 Eh 16195.14363 eV
|
|
Virial Ratio : 2.00925048507157
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000021115221 electrons
|
|
N(Beta) : 43.000021115221 electrons
|
|
N(Total) : 86.000042230441 electrons
|
|
E(X) : -75.951562719793 Eh
|
|
E(C) : -2.945202276268 Eh
|
|
E(XC) : -78.896764996061 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -8.4128e-10 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.3684e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.5178e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.3596e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 5.6971e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 8.5152e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 14 sec
|
|
Finished LeanSCF after 15.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021570120
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687707676120
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.3 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec)
|
|
XC gradient ... done ( 7.0 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 N : 0.000310672 0.000111218 -0.000024531
|
|
2 C : 0.000383719 -0.000164027 -0.000059048
|
|
3 N : 0.000216139 -0.000296181 -0.000052940
|
|
4 C : 0.000263007 0.000353557 -0.000002375
|
|
5 C : -0.000225855 -0.000065988 0.000017667
|
|
6 C : -0.000464903 -0.000147901 0.000038653
|
|
7 N : -0.000332634 -0.000011732 0.000036353
|
|
8 C : 0.000060643 -0.000152269 -0.000022562
|
|
9 N : -0.000289608 -0.000375519 -0.000004431
|
|
10 H : 0.000158639 0.000086129 -0.000011547
|
|
11 O : 0.000343849 -0.000160753 -0.000054550
|
|
12 O : 0.000236850 0.000464108 0.000004605
|
|
13 C : -0.000384702 0.000356540 0.000089807
|
|
14 H : -0.000077356 0.000074327 0.000010750
|
|
15 H : -0.000087704 -0.000060058 0.000003019
|
|
16 H : -0.000080227 0.000099277 -0.000003046
|
|
17 H : -0.000086757 0.000088859 0.000059666
|
|
18 H : 0.000056227 -0.000199586 -0.000025489
|
|
|
|
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 ... 0.0014541092
|
|
RMS gradient ... 0.0001978792
|
|
MAX gradient ... 0.0004649031
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 N : 0.000006324 -0.000185707 0.000063553
|
|
2 C : -0.000250970 0.000121485 0.000385190
|
|
3 N : 0.000003317 0.000080236 -0.000234107
|
|
4 C : -0.000092397 -0.000146221 -0.000232689
|
|
5 C : -0.000036709 -0.000018874 -0.000082841
|
|
6 C : -0.000016683 0.000051982 0.000079315
|
|
7 N : 0.000119506 -0.000101874 0.000108779
|
|
8 C : 0.000116969 -0.000041502 -0.000076568
|
|
9 N : 0.000071917 0.000036150 0.000012856
|
|
10 H : -0.000011555 -0.000002746 -0.000092797
|
|
11 O : 0.000152103 -0.000063115 -0.000095844
|
|
12 O : 0.000008140 0.000115693 0.000128841
|
|
13 C : 0.000071131 0.000281176 -0.000082479
|
|
14 H : -0.000066619 0.000009559 -0.000027400
|
|
15 H : -0.000013368 0.000022388 0.000009982
|
|
16 H : -0.000081514 -0.000157661 0.000144942
|
|
17 H : 0.000017706 -0.000006743 -0.000033501
|
|
18 H : 0.000002703 0.000005773 0.000024769
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000070130 -0.0000347858 -0.0002127624
|
|
|
|
Norm of the Cartesian gradient ... 0.0008479248
|
|
RMS gradient ... 0.0001153880
|
|
MAX gradient ... 0.0003851896
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 9.082 sec
|
|
|
|
Densities .... 0.001 sec ( 0.0%)
|
|
One electron gradient .... 0.318 sec ( 3.5%)
|
|
RI-J Coulomb gradient .... 1.715 sec ( 18.9%)
|
|
XC gradient .... 7.020 sec ( 77.3%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 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 .... 18
|
|
Number of internal coordinates .... 91
|
|
Current Energy .... -600.687707676 Eh
|
|
Current gradient norm .... 0.000847925 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999947266
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000002383 0.004975748 0.011533884 0.017439562 0.018033637
|
|
Length of the computed step .... 0.010270123
|
|
The final length of the internal step .... 0.010270123
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0010766014
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0012110812 RMS(Int)= 0.0010757461
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000001192
|
|
Previously predicted energy change .... -0.000004112
|
|
Actually observed energy change .... -0.000003052
|
|
Ratio of predicted to observed change .... 0.742336525
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000030523 0.0000050000 YES
|
|
RMS gradient 0.0000565904 0.0001000000 YES
|
|
MAX gradient 0.0002309295 0.0003000000 YES
|
|
RMS step 0.0010766014 0.0020000000 YES
|
|
MAX step 0.0038012373 0.0040000000 YES
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0004 Max(Angles) 0.01
|
|
Max(Dihed) 0.22 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
***********************HURRAY********************
|
|
*** THE OPTIMIZATION HAS CONVERGED ***
|
|
*************************************************
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
|
|
--- Optimized Parameters ---
|
|
(Angstroem and degrees)
|
|
|
|
Definition OldVal dE/dq Step FinalVal
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,N 0) 1.4069 -0.000160 0.0001 1.4070
|
|
2. B(N 2,C 1) 1.3963 -0.000136 0.0001 1.3964
|
|
3. B(C 3,N 0) 1.4170 0.000001 -0.0000 1.4169
|
|
4. B(C 4,C 3) 1.4448 -0.000110 0.0001 1.4449
|
|
5. B(C 5,C 4) 1.3973 -0.000071 0.0001 1.3973
|
|
6. B(C 5,N 2) 1.3763 -0.000074 0.0001 1.3764
|
|
7. B(N 6,C 4) 1.3860 -0.000100 0.0001 1.3860
|
|
8. B(C 7,N 6) 1.3666 -0.000021 0.0000 1.3666
|
|
9. B(N 8,C 7) 1.3361 -0.000048 0.0000 1.3362
|
|
10. B(N 8,C 5) 1.3580 -0.000114 0.0001 1.3581
|
|
11. B(H 9,N 0) 1.0240 -0.000005 -0.0000 1.0240
|
|
12. B(O 10,C 1) 1.2213 0.000177 -0.0001 1.2212
|
|
13. B(O 11,C 3) 1.2293 0.000126 -0.0000 1.2293
|
|
14. B(C 12,N 6) 1.4536 0.000134 -0.0001 1.4535
|
|
15. B(H 13,C 12) 1.1057 0.000070 -0.0001 1.1057
|
|
16. B(H 14,C 7) 1.0984 0.000011 -0.0000 1.0983
|
|
17. B(H 15,C 12) 1.1051 -0.000231 0.0004 1.1054
|
|
18. B(H 16,C 12) 1.1085 -0.000031 0.0000 1.1086
|
|
19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213
|
|
20. A(C 1,N 0,C 3) 130.48 0.000027 -0.00 130.48
|
|
21. A(C 1,N 0,H 9) 114.02 -0.000019 0.00 114.02
|
|
22. A(C 3,N 0,H 9) 115.50 -0.000008 0.00 115.50
|
|
23. A(N 2,C 1,O 10) 123.34 0.000004 -0.00 123.34
|
|
24. A(N 0,C 1,O 10) 122.85 -0.000008 0.00 122.86
|
|
25. A(N 0,C 1,N 2) 113.81 0.000003 0.01 113.82
|
|
26. A(C 1,N 2,H 17) 117.10 0.000002 -0.01 117.09
|
|
27. A(C 5,N 2,H 17) 121.03 0.000008 -0.00 121.03
|
|
28. A(C 1,N 2,C 5) 121.87 -0.000010 0.01 121.88
|
|
29. A(N 0,C 3,C 4) 109.64 -0.000027 0.00 109.65
|
|
30. A(C 4,C 3,O 11) 128.29 0.000004 -0.00 128.29
|
|
31. A(N 0,C 3,O 11) 122.07 0.000023 -0.00 122.06
|
|
32. A(C 3,C 4,N 6) 131.79 -0.000006 -0.00 131.79
|
|
33. A(C 3,C 4,C 5) 123.29 -0.000021 0.00 123.29
|
|
34. A(C 5,C 4,N 6) 104.91 0.000028 -0.00 104.91
|
|
35. A(N 2,C 5,C 4) 120.90 0.000027 0.00 120.91
|
|
36. A(C 4,C 5,N 8) 111.91 0.000023 -0.00 111.91
|
|
37. A(N 2,C 5,N 8) 127.18 -0.000050 0.00 127.18
|
|
38. A(C 7,N 6,C 12) 128.15 0.000040 0.00 128.15
|
|
39. A(C 4,N 6,C 12) 125.97 0.000011 -0.01 125.97
|
|
40. A(C 4,N 6,C 7) 105.83 -0.000050 0.00 105.84
|
|
41. A(N 6,C 7,N 8) 113.64 0.000031 -0.00 113.64
|
|
42. A(N 8,C 7,H 14) 124.96 0.000007 0.00 124.97
|
|
43. A(N 6,C 7,H 14) 121.40 -0.000038 -0.00 121.40
|
|
44. A(C 5,N 8,C 7) 103.70 -0.000032 0.00 103.70
|
|
45. A(H 15,C 12,H 16) 107.85 -0.000009 0.00 107.86
|
|
46. A(H 13,C 12,H 16) 109.39 0.000022 -0.00 109.38
|
|
47. A(N 6,C 12,H 16) 110.77 -0.000013 -0.00 110.77
|
|
48. A(H 13,C 12,H 15) 110.07 -0.000008 0.01 110.08
|
|
49. A(N 6,C 12,H 15) 109.68 -0.000016 -0.00 109.68
|
|
50. A(N 6,C 12,H 13) 109.06 0.000024 -0.00 109.06
|
|
51. D(N 2,C 1,N 0,C 3) -0.14 0.000048 -0.18 -0.33
|
|
52. D(N 2,C 1,N 0,H 9) -179.20 0.000076 -0.14 -179.34
|
|
53. D(O 10,C 1,N 0,H 9) 0.58 -0.000017 0.02 0.60
|
|
54. D(O 10,C 1,N 0,C 3) 179.63 -0.000046 -0.02 179.61
|
|
55. D(H 17,N 2,C 1,N 0) 179.81 -0.000026 0.00 179.81
|
|
56. D(C 5,N 2,C 1,N 0) -0.40 -0.000086 0.22 -0.19
|
|
57. D(C 5,N 2,C 1,O 10) 179.82 0.000008 0.06 179.88
|
|
58. D(H 17,N 2,C 1,O 10) 0.03 0.000068 -0.16 -0.12
|
|
59. D(O 11,C 3,N 0,H 9) 0.01 -0.000094 0.17 0.18
|
|
60. D(O 11,C 3,N 0,C 1) -179.03 -0.000065 0.22 -178.81
|
|
61. D(C 4,C 3,N 0,C 1) 0.86 0.000015 0.06 0.93
|
|
62. D(C 4,C 3,N 0,H 9) 179.90 -0.000014 0.02 179.92
|
|
63. D(N 6,C 4,C 3,N 0) -179.64 -0.000063 0.12 -179.51
|
|
64. D(C 5,C 4,C 3,O 11) 178.76 0.000043 -0.15 178.61
|
|
65. D(C 5,C 4,C 3,N 0) -1.13 -0.000044 0.01 -1.11
|
|
66. D(N 6,C 4,C 3,O 11) 0.25 0.000024 -0.04 0.21
|
|
67. D(N 8,C 5,C 4,N 6) -0.06 0.000026 -0.03 -0.09
|
|
68. D(N 2,C 5,C 4,N 6) 179.60 0.000024 -0.04 179.57
|
|
69. D(N 2,C 5,C 4,C 3) 0.75 0.000009 0.05 0.80
|
|
70. D(N 8,C 5,N 2,H 17) -0.50 -0.000001 0.04 -0.46
|
|
71. D(N 8,C 5,N 2,C 1) 179.72 0.000061 -0.17 179.55
|
|
72. D(N 8,C 5,C 4,C 3) -178.91 0.000011 0.06 -178.85
|
|
73. D(C 4,C 5,N 2,H 17) 179.89 0.000001 0.05 179.94
|
|
74. D(C 4,C 5,N 2,C 1) 0.11 0.000063 -0.17 -0.06
|
|
75. D(C 12,N 6,C 4,C 5) 177.82 -0.000005 -0.01 177.81
|
|
76. D(C 12,N 6,C 4,C 3) -3.47 0.000011 -0.10 -3.57
|
|
77. D(C 7,N 6,C 4,C 5) 0.16 -0.000029 0.01 0.17
|
|
78. D(C 7,N 6,C 4,C 3) 178.87 -0.000013 -0.09 178.78
|
|
79. D(H 14,C 7,N 6,C 4) 179.93 0.000008 -0.01 179.92
|
|
80. D(N 8,C 7,N 6,C 12) -177.81 0.000001 0.03 -177.78
|
|
81. D(N 8,C 7,N 6,C 4) -0.22 0.000024 0.02 -0.20
|
|
82. D(H 14,C 7,N 6,C 12) 2.34 -0.000015 -0.00 2.34
|
|
83. D(C 5,N 8,C 7,H 14) -179.98 0.000008 -0.00 -179.99
|
|
84. D(C 5,N 8,C 7,N 6) 0.18 -0.000008 -0.03 0.14
|
|
85. D(C 7,N 8,C 5,C 4) -0.06 -0.000011 0.04 -0.03
|
|
86. D(C 7,N 8,C 5,N 2) -179.70 -0.000010 0.05 -179.66
|
|
87. D(H 16,C 12,N 6,C 4) -73.76 0.000014 0.01 -73.75
|
|
88. D(H 15,C 12,N 6,C 7) -137.68 0.000011 -0.00 -137.68
|
|
89. D(H 15,C 12,N 6,C 4) 45.18 -0.000015 0.01 45.19
|
|
90. D(H 13,C 12,N 6,C 7) -17.07 0.000006 0.00 -17.06
|
|
91. D(H 13,C 12,N 6,C 4) 165.80 -0.000020 0.02 165.82
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.080 %)
|
|
Internal coordinates : 0.000 s ( 0.084 %)
|
|
B/P matrices and projection : 0.001 s ( 2.007 %)
|
|
Hessian update/contruction : 0.045 s (94.275 %)
|
|
Making the step : 0.001 s ( 1.712 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.205 %)
|
|
Storing new data : 0.000 s ( 0.098 %)
|
|
Checking convergence : 0.000 s ( 0.126 %)
|
|
Final printing : 0.001 s ( 1.412 %)
|
|
Total time : 0.048 s
|
|
*******************************************************
|
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
|
*** (AFTER 9 CYCLES) ***
|
|
*******************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
N 1.492144 0.633965 -0.172402
|
|
C 1.694399 -0.749938 -0.325851
|
|
N 0.519691 -1.501989 -0.260023
|
|
C 0.299834 1.372532 0.029334
|
|
C -0.826532 0.469549 0.090559
|
|
C -0.708697 -0.914800 -0.058410
|
|
N -2.183261 0.695608 0.261678
|
|
C -2.775851 -0.534745 0.209720
|
|
N -1.913774 -1.536828 0.014788
|
|
H 2.350254 1.189629 -0.230906
|
|
O 2.797852 -1.242797 -0.501434
|
|
O 0.299506 2.598192 0.123719
|
|
C -2.810243 1.984654 0.502482
|
|
H -3.900317 1.891443 0.342635
|
|
H -3.862411 -0.651601 0.319703
|
|
H -2.388567 2.738450 -0.187437
|
|
H -2.618388 2.327565 1.539096
|
|
H 0.608340 -2.513636 -0.368265
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 N 7.0000 0 14.007 2.819744 1.198020 -0.325792
|
|
1 C 6.0000 0 12.011 3.201950 -1.417178 -0.615769
|
|
2 N 7.0000 0 14.007 0.982074 -2.838347 -0.491373
|
|
3 C 6.0000 0 12.011 0.566604 2.593709 0.055433
|
|
4 C 6.0000 0 12.011 -1.561920 0.887319 0.171133
|
|
5 C 6.0000 0 12.011 -1.339242 -1.728721 -0.110378
|
|
6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500
|
|
7 C 6.0000 0 12.011 -5.245597 -1.010522 0.396313
|
|
8 N 7.0000 0 14.007 -3.616508 -2.904185 0.027945
|
|
9 H 1.0000 0 1.008 4.441337 2.248073 -0.436349
|
|
10 O 8.0000 0 15.999 5.287173 -2.348547 -0.947572
|
|
11 O 8.0000 0 15.999 0.565985 4.909872 0.233794
|
|
12 C 6.0000 0 12.011 -5.310589 3.750453 0.949553
|
|
13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486
|
|
14 H 1.0000 0 1.008 -7.298900 -1.231347 0.604151
|
|
15 H 1.0000 0 1.008 -4.513738 5.174920 -0.354204
|
|
16 H 1.0000 0 1.008 -4.948036 4.398461 2.908471
|
|
17 H 1.0000 0 1.008 1.149596 -4.750085 -0.695919
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.406997118779 0.00000000 0.00000000
|
|
N 2 1 0 1.396370937644 113.80738513 0.00000000
|
|
C 1 2 3 1.416962353265 130.47852626 359.67858858
|
|
C 4 1 2 1.444931348482 109.64777709 0.92835337
|
|
C 3 2 1 1.376362985035 121.86701143 359.81631644
|
|
N 5 4 1 1.386036408017 131.78616014 180.48237653
|
|
C 7 5 4 1.366613100860 105.83814592 178.78265118
|
|
N 8 7 5 1.336168265697 113.63901607 359.79764020
|
|
H 1 2 3 1.023981628467 114.01956017 180.66702516
|
|
O 2 1 3 1.221207301725 122.85592267 179.93768494
|
|
O 4 1 2 1.229289455276 122.06284212 181.18422761
|
|
C 7 5 4 1.453524568992 125.96754867 356.42995991
|
|
H 13 7 5 1.105667979128 109.05978405 165.81562699
|
|
H 8 7 5 1.098346786134 121.39555971 179.91911537
|
|
H 13 7 5 1.105443240378 109.68174159 45.19407920
|
|
H 13 7 5 1.108587425939 110.76782739 286.25013036
|
|
H 3 2 1 1.021276848570 117.09568741 179.81643748
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
N 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.658839225708 0.00000000 0.00000000
|
|
N 2 1 0 2.638758653513 113.80738513 0.00000000
|
|
C 1 2 3 2.677670789748 130.47852626 359.67858858
|
|
C 4 1 2 2.730524530948 109.64777709 0.92835337
|
|
C 3 2 1 2.600949102583 121.86701143 359.81631644
|
|
N 5 4 1 2.619229222797 131.78616014 180.48237653
|
|
C 7 5 4 2.582524491655 105.83814592 178.78265118
|
|
N 8 7 5 2.524992091004 113.63901607 359.79764020
|
|
H 1 2 3 1.935044843969 114.01956017 180.66702516
|
|
O 2 1 3 2.307747353005 122.85592267 179.93768494
|
|
O 4 1 2 2.323020409788 122.06284212 181.18422761
|
|
C 7 5 4 2.746763364320 125.96754867 356.42995991
|
|
H 13 7 5 2.089409675599 109.05978405 165.81562699
|
|
H 8 7 5 2.075574625866 121.39555971 179.91911537
|
|
H 13 7 5 2.088984980909 109.68174159 45.19407920
|
|
H 13 7 5 2.094926630533 110.76782739 286.25013036
|
|
H 3 2 1 1.929933550712 117.09568741 179.81643748
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10O basis set group => 4
|
|
Atom 11O basis set group => 4
|
|
Atom 12C basis set group => 2
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10O basis set group => 4
|
|
Atom 11O basis set group => 4
|
|
Atom 12C basis set group => 2
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
Atom 17H basis set group => 3
|
|
------------------------------------------------------------------------------
|
|
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 ... 18
|
|
Number of basis functions ... 198
|
|
Number of shells ... 90
|
|
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 ... 654
|
|
# of shells in Aux-J ... 210
|
|
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 = 90
|
|
=> 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 ... 4095
|
|
Shell pairs after pre-screening ... 3636
|
|
Total number of primitive shell pairs ... 15399
|
|
Primitive shell pairs kept ... 9569
|
|
la=0 lb=0: 1030 shell pairs
|
|
la=1 lb=0: 1299 shell pairs
|
|
la=1 lb=1: 427 shell pairs
|
|
la=2 lb=0: 488 shell pairs
|
|
la=2 lb=1: 322 shell pairs
|
|
la=2 lb=2: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 198 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 8.37
|
|
MB left = 4087.63
|
|
MB needed = 0.60
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573882515 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 7.354e-04
|
|
Time for diagonalization ... 0.004 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.006 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
|
|
Total number of grid points ... 91530
|
|
Total number of batches ... 1441
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5085
|
|
Grids setup in 1.0 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.1 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB
|
|
-------------------------------------------------------------------------------
|
|
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 .... 654
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 86
|
|
Basis Dimension Dim .... 198
|
|
Nuclear Repulsion ENuc .... 694.4905738825 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 0.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 14.0 MB
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
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 -600.6661322712164974 0.00e+00 3.90e-05 9.37e-04 7.54e-05 1.4
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -600.6661387719831282 -6.50e-06 1.52e-05 3.33e-04 7.32e-05 1.9
|
|
3 -600.6661392196996303 -4.48e-07 1.09e-05 3.03e-04 5.26e-05 1.2
|
|
4 -600.6661389495724279 2.70e-07 8.62e-06 2.08e-04 1.16e-04 1.2
|
|
5 -600.6661392787317482 -3.29e-07 2.10e-06 4.73e-05 7.17e-06 1.2
|
|
6 -600.6661392681734242 1.06e-08 1.47e-06 3.67e-05 1.85e-05 1.1
|
|
7 -600.6661392790941818 -1.09e-08 9.15e-07 2.67e-05 4.22e-06 1.1
|
|
8 -600.6661392745426156 4.55e-09 5.53e-07 1.21e-05 7.14e-06 1.0
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 8 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -600.66613927821038 Eh -16344.95661 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 694.49057388251470 Eh 18898.04927 eV
|
|
Electronic Energy : -1295.15671316072508 Eh -35243.00588 eV
|
|
One Electron Energy: -2195.11242063938198 Eh -59732.04568 eV
|
|
Two Electron Energy: 899.95570747865690 Eh 24489.03980 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1195.82548077860383 Eh -32540.06564 eV
|
|
Kinetic Energy : 595.15934150039334 Eh 16195.10903 eV
|
|
Virial Ratio : 2.00925264444969
|
|
|
|
DFT components:
|
|
N(Alpha) : 43.000021046061 electrons
|
|
N(Beta) : 43.000021046061 electrons
|
|
N(Total) : 86.000042092123 electrons
|
|
E(X) : -75.951252942798 Eh
|
|
E(C) : -2.945180629848 Eh
|
|
E(XC) : -78.896433572646 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.5516e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.2081e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 5.5333e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 9.2255e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 7.1440e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.2189e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.739357 -509.9238
|
|
1 2.0000 -18.733895 -509.7752
|
|
2 2.0000 -14.085815 -383.2945
|
|
3 2.0000 -14.058222 -382.5437
|
|
4 2.0000 -14.047790 -382.2598
|
|
5 2.0000 -14.002070 -381.0157
|
|
6 2.0000 -10.033899 -273.0363
|
|
7 2.0000 -10.012674 -272.4587
|
|
8 2.0000 -9.978757 -271.5358
|
|
9 2.0000 -9.976401 -271.4717
|
|
10 2.0000 -9.962758 -271.1004
|
|
11 2.0000 -9.942508 -270.5494
|
|
12 2.0000 -0.974083 -26.5061
|
|
13 2.0000 -0.954934 -25.9851
|
|
14 2.0000 -0.940467 -25.5914
|
|
15 2.0000 -0.880279 -23.9536
|
|
16 2.0000 -0.838345 -22.8125
|
|
17 2.0000 -0.819049 -22.2875
|
|
18 2.0000 -0.711111 -19.3503
|
|
19 2.0000 -0.668325 -18.1860
|
|
20 2.0000 -0.611213 -16.6319
|
|
21 2.0000 -0.602975 -16.4078
|
|
22 2.0000 -0.580023 -15.7832
|
|
23 2.0000 -0.524673 -14.2771
|
|
24 2.0000 -0.509266 -13.8578
|
|
25 2.0000 -0.481437 -13.1006
|
|
26 2.0000 -0.453490 -12.3401
|
|
27 2.0000 -0.444831 -12.1045
|
|
28 2.0000 -0.420747 -11.4491
|
|
29 2.0000 -0.419158 -11.4059
|
|
30 2.0000 -0.408325 -11.1111
|
|
31 2.0000 -0.383285 -10.4297
|
|
32 2.0000 -0.376774 -10.2526
|
|
33 2.0000 -0.374476 -10.1900
|
|
34 2.0000 -0.367000 -9.9866
|
|
35 2.0000 -0.363701 -9.8968
|
|
36 2.0000 -0.301193 -8.1959
|
|
37 2.0000 -0.259656 -7.0656
|
|
38 2.0000 -0.257225 -6.9994
|
|
39 2.0000 -0.247441 -6.7332
|
|
40 2.0000 -0.244585 -6.6555
|
|
41 2.0000 -0.218792 -5.9536
|
|
42 2.0000 -0.202857 -5.5200
|
|
43 0.0000 -0.068899 -1.8748
|
|
44 0.0000 -0.017427 -0.4742
|
|
45 0.0000 -0.008535 -0.2322
|
|
46 0.0000 0.029817 0.8114
|
|
47 0.0000 0.037042 1.0080
|
|
48 0.0000 0.053929 1.4675
|
|
49 0.0000 0.061821 1.6822
|
|
50 0.0000 0.077834 2.1180
|
|
51 0.0000 0.084501 2.2994
|
|
52 0.0000 0.092706 2.5227
|
|
53 0.0000 0.111280 3.0281
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 N : -0.159624
|
|
1 C : 0.137197
|
|
2 N : -0.083995
|
|
3 C : 0.147523
|
|
4 C : -0.081747
|
|
5 C : 0.030782
|
|
6 N : -0.200955
|
|
7 C : 0.122309
|
|
8 N : -0.131066
|
|
9 H : 0.147835
|
|
10 O : -0.192757
|
|
11 O : -0.184583
|
|
12 C : 0.080181
|
|
13 H : 0.048037
|
|
14 H : 0.031265
|
|
15 H : 0.076059
|
|
16 H : 0.067061
|
|
17 H : 0.146477
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 N s : 3.401700 s : 3.401700
|
|
pz : 1.587800 p : 3.741455
|
|
px : 1.104707
|
|
py : 1.048948
|
|
dz2 : 0.002134 d : 0.016469
|
|
dxz : 0.001643
|
|
dyz : 0.002714
|
|
dx2y2 : 0.004795
|
|
dxy : 0.005182
|
|
|
|
1 C s : 2.989449 s : 2.989449
|
|
pz : 0.916725 p : 2.744606
|
|
px : 0.884036
|
|
py : 0.943845
|
|
dz2 : 0.008020 d : 0.128747
|
|
dxz : 0.025050
|
|
dyz : 0.015763
|
|
dx2y2 : 0.041404
|
|
dxy : 0.038510
|
|
|
|
2 N s : 3.359139 s : 3.359139
|
|
pz : 1.591425 p : 3.706394
|
|
px : 1.053292
|
|
py : 1.061677
|
|
dz2 : 0.002169 d : 0.018461
|
|
dxz : 0.004336
|
|
dyz : 0.001299
|
|
dx2y2 : 0.005469
|
|
dxy : 0.005188
|
|
|
|
3 C s : 2.984746 s : 2.984746
|
|
pz : 0.897974 p : 2.756760
|
|
px : 0.993612
|
|
py : 0.865175
|
|
dz2 : 0.006397 d : 0.110971
|
|
dxz : 0.009353
|
|
dyz : 0.025088
|
|
dx2y2 : 0.021658
|
|
dxy : 0.048475
|
|
|
|
4 C s : 3.112368 s : 3.112368
|
|
pz : 1.161284 p : 2.920930
|
|
px : 0.863970
|
|
py : 0.895676
|
|
dz2 : 0.004851 d : 0.048449
|
|
dxz : 0.010035
|
|
dyz : 0.005637
|
|
dx2y2 : 0.016098
|
|
dxy : 0.011827
|
|
|
|
5 C s : 3.024191 s : 3.024191
|
|
pz : 1.015401 p : 2.867881
|
|
px : 0.837210
|
|
py : 1.015270
|
|
dz2 : 0.005787 d : 0.077146
|
|
dxz : 0.016918
|
|
dyz : 0.009721
|
|
dx2y2 : 0.024138
|
|
dxy : 0.020582
|
|
|
|
6 N s : 3.419071 s : 3.419071
|
|
pz : 1.481696 p : 3.750711
|
|
px : 1.150882
|
|
py : 1.118133
|
|
dz2 : 0.002595 d : 0.031173
|
|
dxz : 0.006080
|
|
dyz : 0.005376
|
|
dx2y2 : 0.009004
|
|
dxy : 0.008118
|
|
|
|
7 C s : 3.109203 s : 3.109203
|
|
pz : 1.014641 p : 2.701536
|
|
px : 0.874272
|
|
py : 0.812624
|
|
dz2 : 0.004893 d : 0.066951
|
|
dxz : 0.005579
|
|
dyz : 0.014115
|
|
dx2y2 : 0.024745
|
|
dxy : 0.017618
|
|
|
|
8 N s : 3.528924 s : 3.528924
|
|
pz : 1.202769 p : 3.572920
|
|
px : 0.976983
|
|
py : 1.393169
|
|
dz2 : 0.003344 d : 0.029222
|
|
dxz : 0.004078
|
|
dyz : 0.005605
|
|
dx2y2 : 0.005693
|
|
dxy : 0.010501
|
|
|
|
9 H s : 0.810690 s : 0.810690
|
|
pz : 0.010146 p : 0.041474
|
|
px : 0.019700
|
|
py : 0.011628
|
|
|
|
10 O s : 3.730422 s : 3.730422
|
|
pz : 1.446255 p : 4.444843
|
|
px : 1.364854
|
|
py : 1.633734
|
|
dz2 : 0.002089 d : 0.017492
|
|
dxz : 0.004629
|
|
dyz : 0.001001
|
|
dx2y2 : 0.004756
|
|
dxy : 0.005017
|
|
|
|
11 O s : 3.718948 s : 3.718948
|
|
pz : 1.424356 p : 4.448802
|
|
px : 1.715939
|
|
py : 1.308507
|
|
dz2 : 0.001939 d : 0.016833
|
|
dxz : 0.000051
|
|
dyz : 0.005237
|
|
dx2y2 : 0.005825
|
|
dxy : 0.003782
|
|
|
|
12 C s : 3.009845 s : 3.009845
|
|
pz : 1.055630 p : 2.875333
|
|
px : 0.976794
|
|
py : 0.842909
|
|
dz2 : 0.007163 d : 0.034641
|
|
dxz : 0.002519
|
|
dyz : 0.009193
|
|
dx2y2 : 0.008426
|
|
dxy : 0.007339
|
|
|
|
13 H s : 0.929682 s : 0.929682
|
|
pz : 0.005517 p : 0.022281
|
|
px : 0.013478
|
|
py : 0.003286
|
|
|
|
14 H s : 0.946953 s : 0.946953
|
|
pz : 0.005279 p : 0.021782
|
|
px : 0.014542
|
|
py : 0.001961
|
|
|
|
15 H s : 0.901095 s : 0.901095
|
|
pz : 0.008535 p : 0.022846
|
|
px : 0.006364
|
|
py : 0.007946
|
|
|
|
16 H s : 0.910638 s : 0.910638
|
|
pz : 0.013034 p : 0.022301
|
|
px : 0.005004
|
|
py : 0.004263
|
|
|
|
17 H s : 0.810905 s : 0.810905
|
|
pz : 0.011129 p : 0.042619
|
|
px : 0.006136
|
|
py : 0.025354
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 N : 0.001288
|
|
1 C : 0.056400
|
|
2 N : 0.032858
|
|
3 C : 0.035630
|
|
4 C : -0.106197
|
|
5 C : 0.004564
|
|
6 N : 0.069785
|
|
7 C : 0.031012
|
|
8 N : -0.125986
|
|
9 H : 0.102034
|
|
10 O : -0.196393
|
|
11 O : -0.193607
|
|
12 C : 0.026595
|
|
13 H : 0.038256
|
|
14 H : 0.027306
|
|
15 H : 0.047231
|
|
16 H : 0.043385
|
|
17 H : 0.105839
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 N s : 3.087762 s : 3.087762
|
|
pz : 1.528436 p : 3.862956
|
|
px : 1.173196
|
|
py : 1.161324
|
|
dz2 : 0.005503 d : 0.047994
|
|
dxz : 0.003260
|
|
dyz : 0.005548
|
|
dx2y2 : 0.015479
|
|
dxy : 0.018205
|
|
|
|
1 C s : 2.812533 s : 2.812533
|
|
pz : 0.912406 p : 2.838572
|
|
px : 0.982079
|
|
py : 0.944086
|
|
dz2 : 0.017615 d : 0.292495
|
|
dxz : 0.049064
|
|
dyz : 0.032042
|
|
dx2y2 : 0.100551
|
|
dxy : 0.093224
|
|
|
|
2 N s : 3.053225 s : 3.053225
|
|
pz : 1.535456 p : 3.861287
|
|
px : 1.161303
|
|
py : 1.164529
|
|
dz2 : 0.004882 d : 0.052630
|
|
dxz : 0.008756
|
|
dyz : 0.002517
|
|
dx2y2 : 0.018921
|
|
dxy : 0.017554
|
|
|
|
3 C s : 2.833661 s : 2.833661
|
|
pz : 0.891578 p : 2.870033
|
|
px : 0.972295
|
|
py : 1.006160
|
|
dz2 : 0.015361 d : 0.260676
|
|
dxz : 0.019332
|
|
dyz : 0.048992
|
|
dx2y2 : 0.055019
|
|
dxy : 0.121972
|
|
|
|
4 C s : 2.847155 s : 2.847155
|
|
pz : 1.140322 p : 3.129953
|
|
px : 0.947298
|
|
py : 1.042333
|
|
dz2 : 0.011735 d : 0.129089
|
|
dxz : 0.020750
|
|
dyz : 0.011933
|
|
dx2y2 : 0.050715
|
|
dxy : 0.033957
|
|
|
|
5 C s : 2.823745 s : 2.823745
|
|
pz : 1.001357 p : 2.988472
|
|
px : 0.951159
|
|
py : 1.035956
|
|
dz2 : 0.012965 d : 0.183219
|
|
dxz : 0.032780
|
|
dyz : 0.020884
|
|
dx2y2 : 0.063310
|
|
dxy : 0.053280
|
|
|
|
6 N s : 3.064445 s : 3.064445
|
|
pz : 1.426571 p : 3.791864
|
|
px : 1.186676
|
|
py : 1.178617
|
|
dz2 : 0.005076 d : 0.073906
|
|
dxz : 0.012277
|
|
dyz : 0.009352
|
|
dx2y2 : 0.024888
|
|
dxy : 0.022313
|
|
|
|
7 C s : 2.861830 s : 2.861830
|
|
pz : 1.010530 p : 2.951746
|
|
px : 1.014919
|
|
py : 0.926297
|
|
dz2 : 0.010736 d : 0.155411
|
|
dxz : 0.008647
|
|
dyz : 0.029495
|
|
dx2y2 : 0.058859
|
|
dxy : 0.047674
|
|
|
|
8 N s : 3.249185 s : 3.249185
|
|
pz : 1.205773 p : 3.816328
|
|
px : 1.120326
|
|
py : 1.490229
|
|
dz2 : 0.006797 d : 0.060474
|
|
dxz : 0.009002
|
|
dyz : 0.006800
|
|
dx2y2 : 0.011808
|
|
dxy : 0.026066
|
|
|
|
9 H s : 0.778540 s : 0.778540
|
|
pz : 0.033490 p : 0.119426
|
|
px : 0.055005
|
|
py : 0.030931
|
|
|
|
10 O s : 3.554276 s : 3.554276
|
|
pz : 1.451547 p : 4.611400
|
|
px : 1.481385
|
|
py : 1.678468
|
|
dz2 : 0.004291 d : 0.030716
|
|
dxz : 0.006465
|
|
dyz : 0.001397
|
|
dx2y2 : 0.008850
|
|
dxy : 0.009713
|
|
|
|
11 O s : 3.557666 s : 3.557666
|
|
pz : 1.430645 p : 4.606308
|
|
px : 1.741824
|
|
py : 1.433838
|
|
dz2 : 0.004195 d : 0.029634
|
|
dxz : 0.000067
|
|
dyz : 0.006934
|
|
dx2y2 : 0.012604
|
|
dxy : 0.005834
|
|
|
|
12 C s : 2.843318 s : 2.843318
|
|
pz : 1.090305 p : 3.040993
|
|
px : 1.038344
|
|
py : 0.912344
|
|
dz2 : 0.019211 d : 0.089094
|
|
dxz : 0.005463
|
|
dyz : 0.023854
|
|
dx2y2 : 0.022644
|
|
dxy : 0.017924
|
|
|
|
13 H s : 0.897615 s : 0.897615
|
|
pz : 0.013410 p : 0.064129
|
|
px : 0.041074
|
|
py : 0.009645
|
|
|
|
14 H s : 0.903841 s : 0.903841
|
|
pz : 0.016016 p : 0.068853
|
|
px : 0.044763
|
|
py : 0.008073
|
|
|
|
15 H s : 0.886276 s : 0.886276
|
|
pz : 0.024499 p : 0.066493
|
|
px : 0.016794
|
|
py : 0.025200
|
|
|
|
16 H s : 0.892332 s : 0.892332
|
|
pz : 0.039174 p : 0.064282
|
|
px : 0.012167
|
|
py : 0.012941
|
|
|
|
17 H s : 0.773721 s : 0.773721
|
|
pz : 0.035271 p : 0.120441
|
|
px : 0.015464
|
|
py : 0.069706
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 N 7.1596 7.0000 -0.1596 3.1603 3.1603 -0.0000
|
|
1 C 5.8628 6.0000 0.1372 4.3771 4.3771 -0.0000
|
|
2 N 7.0840 7.0000 -0.0840 3.2597 3.2597 0.0000
|
|
3 C 5.8525 6.0000 0.1475 4.2755 4.2755 -0.0000
|
|
4 C 6.0817 6.0000 -0.0817 3.6742 3.6742 0.0000
|
|
5 C 5.9692 6.0000 0.0308 4.1111 4.1111 0.0000
|
|
6 N 7.2010 7.0000 -0.2010 3.5322 3.5322 0.0000
|
|
7 C 5.8777 6.0000 0.1223 3.9564 3.9564 -0.0000
|
|
8 N 7.1311 7.0000 -0.1311 3.1383 3.1383 0.0000
|
|
9 H 0.8522 1.0000 0.1478 1.0176 1.0176 -0.0000
|
|
10 O 8.1928 8.0000 -0.1928 2.3400 2.3400 0.0000
|
|
11 O 8.1846 8.0000 -0.1846 2.3759 2.3759 -0.0000
|
|
12 C 5.9198 6.0000 0.0802 3.8992 3.8992 -0.0000
|
|
13 H 0.9520 1.0000 0.0480 0.9934 0.9934 0.0000
|
|
14 H 0.9687 1.0000 0.0313 1.0010 1.0010 0.0000
|
|
15 H 0.9239 1.0000 0.0761 1.0112 1.0112 -0.0000
|
|
16 H 0.9329 1.0000 0.0671 0.9893 0.9893 -0.0000
|
|
17 H 0.8535 1.0000 0.1465 1.0122 1.0122 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-N , 1-C ) : 1.0574 B( 0-N , 3-C ) : 1.0456 B( 0-N , 9-H ) : 0.8906
|
|
B( 1-C , 2-N ) : 1.0717 B( 1-C , 10-O ) : 2.1282 B( 2-N , 5-C ) : 1.1402
|
|
B( 2-N , 17-H ) : 0.8999 B( 3-C , 4-C ) : 1.0004 B( 3-C , 11-O ) : 2.1375
|
|
B( 4-C , 5-C ) : 1.3171 B( 4-C , 6-N ) : 1.1539 B( 5-C , 8-N ) : 1.4585
|
|
B( 6-N , 7-C ) : 1.2612 B( 6-N , 12-C ) : 0.9664 B( 7-C , 8-N ) : 1.5216
|
|
B( 7-C , 14-H ) : 0.9666 B( 12-C , 13-H ) : 0.9628 B( 12-C , 15-H ) : 0.9586
|
|
B( 12-C , 16-H ) : 0.9642
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 11 sec
|
|
|
|
Total time .... 11.219 sec
|
|
Sum of individual times .... 10.159 sec ( 90.6%)
|
|
|
|
SCF preparation .... 0.070 sec ( 0.6%)
|
|
Fock matrix formation .... 9.997 sec ( 89.1%)
|
|
Startup .... 0.002 sec ( 0.0% of F)
|
|
Split-RI-J .... 3.813 sec ( 38.1% of F)
|
|
XC integration .... 7.158 sec ( 71.6% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 2.616 sec ( 36.6% of XC)
|
|
Density eval. .... 1.586 sec ( 22.2% of XC)
|
|
XC-Functional eval. .... 0.424 sec ( 5.9% of XC)
|
|
XC-Potential eval. .... 1.733 sec ( 24.2% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.007 sec ( 0.1%)
|
|
Total Energy calculation .... 0.002 sec ( 0.0%)
|
|
Population analysis .... 0.022 sec ( 0.2%)
|
|
Orbital Transformation .... 0.007 sec ( 0.1%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.008 sec ( 0.1%)
|
|
SOSCF solution .... 0.047 sec ( 0.4%)
|
|
Finished LeanSCF after 11.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.021569598
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -600.687708876611
|
|
------------------------- --------------------
|
|
|
|
*** OPTIMIZATION RUN DONE ***
|
|
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca.gbw
|
|
Number of atoms ... 18
|
|
Number of basis functions ... 198
|
|
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 ... -0.581497 0.253763 -0.016180
|
|
|
|
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 : -600.6661392782103803 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 5.834103358 -3.645013706 -1.129799837
|
|
Nuclear contribution : -7.422180623 3.921655201 1.369550263
|
|
-----------------------------------------
|
|
Total Dipole Moment : -1.588077266 0.276641495 0.239750426
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.629723960
|
|
Magnitude (Debye) : 4.142429102
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.056694 0.028411 0.018997
|
|
Rotational constants in MHz : 1699.635712 851.728370 569.513081
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 1.608671 -0.260120 0.022723
|
|
x,y,z [Debye]: 4.088916 -0.661174 0.057758
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 12.3 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.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
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
|
|
|
|
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
It goes without saying that in many instances, there are alternative algorithms to achieve similar
|
|
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
|
|
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
|
|
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
|
|
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
|
|
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
|
|
own literature research and citing the relevant literature in a scientifically appropriate manner.
|
|
|
|
List of essential papers. We consider these as the minimum necessary citations
|
|
|
|
1. Neese, F.
|
|
Software update: the ORCA program system, version 6.0
|
|
WIRES Comput. Molec. Sci. 2025 15(1), e70019
|
|
doi.org/10.1002/wcms.70019
|
|
|
|
List of papers to cite with high priority. The work reported in these papers was absolutely
|
|
necessary for this run to complete.
|
|
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
|
|
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
|
|
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
|
|
|
|
1. Neese, F.
|
|
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
|
|
doi.org/10.1002/jcc.10318
|
|
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
|
|
Extension of the D3 dispersion coefficient model
|
|
J. Chem. Phys. 2017 147 , 034112
|
|
doi.org/10.1063/1.4993215
|
|
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
|
|
A generally applicable atomic-charge dependent London dispersion correction
|
|
J. Chem. Phys. 2019 150 , 154122
|
|
doi.org/10.1063/1.5090222
|
|
4. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
|
|
List of suggested additional citations. These are papers that are important in the 'surrounding' of
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
|
|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
|
List of optional additional citations
|
|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
|
|
|
|
Sum of individual times ... 265.733 sec (= 4.429 min)
|
|
Startup calculation ... 12.212 sec (= 0.204 min) 4.6 %
|
|
SCF iterations ... 164.754 sec (= 2.746 min) 62.0 %
|
|
Property calculations ... 0.093 sec (= 0.002 min) 0.0 %
|
|
SCF Gradient evaluation ... 87.096 sec (= 1.452 min) 32.8 %
|
|
Geometry relaxation ... 1.578 sec (= 0.026 min) 0.6 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 4 minutes 28 seconds 112 msec
|