2142 lines
91 KiB
Plaintext
2142 lines
91 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: Tue Apr 14 12:25:59 2026
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* Host name: kseng-Akoya-P5320-E-MD8875-2431
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* Process ID: 34402
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* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcJ-3
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F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
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----- AuxJ basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxC basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxJK basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxX basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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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: Old DensityContainer found on disk!
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Will remove this file -
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If you want to keep old densities, please start your calculation with a different basename.
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_sscc.inp
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| 1> ! PBE pcJ-3 autoaux tightscf
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| 2>
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| 3> *xyzfile 0 1 orca_opt.xyz
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| 4>
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| 5> %eprnmr
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| 6> Nuclei = all H {ssall}
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| 7> end
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| 8>
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| 9> ****END OF INPUT****
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================================================================================
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****************************
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* Single Point Calculation *
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****************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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N 1.505777 0.619423 -0.145919
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C 1.704646 -0.754115 -0.378771
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N 0.533913 -1.514399 -0.311838
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C 0.320718 1.342814 0.139977
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C -0.801346 0.431476 0.176346
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C -0.687989 -0.942091 -0.043179
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N -2.147342 0.633908 0.409602
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C -2.750368 -0.587953 0.320747
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N -1.891594 -1.571856 0.046149
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H -3.830493 -0.718699 0.464806
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O 2.801666 -1.233915 -0.617028
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O 0.316348 2.556327 0.319089
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H -2.577580 1.538471 0.608057
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H 0.621887 -2.518562 -0.475769
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H 2.362966 1.177641 -0.194034
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 N 7.0000 0 14.007 2.845506 1.170540 -0.275747
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1 C 6.0000 0 12.011 3.221314 -1.425071 -0.715773
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2 N 7.0000 0 14.007 1.008949 -2.861799 -0.589288
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3 C 6.0000 0 12.011 0.606069 2.537551 0.264518
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4 C 6.0000 0 12.011 -1.514324 0.815371 0.333246
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5 C 6.0000 0 12.011 -1.300111 -1.780294 -0.081596
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6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036
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7 C 6.0000 0 12.011 -5.197442 -1.111070 0.606124
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8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209
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9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356
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10 O 8.0000 0 15.999 5.294381 -2.331761 -1.166014
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11 O 8.0000 0 15.999 0.597811 4.830758 0.602991
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12 H 1.0000 0 1.008 -4.870920 2.907289 1.149061
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13 H 1.0000 0 1.008 1.175196 -4.759392 -0.899073
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14 H 1.0000 0 1.008 4.465359 2.225419 -0.366671
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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N 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.407258174788 0.00000000 0.00000000
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N 2 1 0 1.397543396261 113.87059979 0.00000000
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C 1 2 3 1.417531620521 130.51161998 359.90079431
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C 4 1 2 1.445990067221 109.40039245 0.05570485
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C 3 2 1 1.375775636777 121.80720145 0.12028441
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N 5 4 1 1.380975129456 131.92752835 180.03105500
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C 7 5 4 1.365459582347 106.75504633 179.94622924
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N 8 7 5 1.334526866754 112.88808346 0.00000000
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H 8 7 5 1.097505137857 122.18774420 179.99585614
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O 2 1 3 1.220830585482 122.87929939 180.01002172
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O 4 1 2 1.226667846898 122.49813237 180.03898896
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H 7 5 4 1.021138259316 124.98331827 359.93457441
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H 3 2 1 1.021252235251 117.06883108 179.84739254
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H 1 2 3 1.024058284704 113.95246747 179.96027555
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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N 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.659332550072 0.00000000 0.00000000
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N 2 1 0 2.640974279204 113.87059979 0.00000000
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C 1 2 3 2.678746548959 130.51161998 359.90079431
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C 4 1 2 2.732525219418 109.40039245 0.05570485
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C 3 2 1 2.599839175230 121.80720145 0.12028441
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N 5 4 1 2.609664792428 131.92752835 180.03105500
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C 7 5 4 2.580344657573 106.75504633 179.94622924
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N 8 7 5 2.521890296526 112.88808346 0.00000000
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H 8 7 5 2.073984141121 122.18774420 179.99585614
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O 2 1 3 2.307035462476 122.87929939 180.01002172
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O 4 1 2 2.318066287924 122.49813237 180.03898896
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H 7 5 4 1.929671654975 124.98331827 359.93457441
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H 3 2 1 1.929887038280 117.06883108 179.84739254
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H 1 2 3 1.935189703263 113.95246747 179.96027555
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 4 groups of distinct atoms
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Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Atom 0N basis set group => 1
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Atom 1C basis set group => 2
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Atom 2N basis set group => 1
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6N basis set group => 1
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Atom 7C basis set group => 2
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Atom 8N basis set group => 1
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Atom 9H basis set group => 3
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Atom 10O basis set group => 4
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Atom 11O basis set group => 4
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 4 groups of distinct atoms
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Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Atom 0N basis set group => 1
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Atom 1C basis set group => 2
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Atom 2N basis set group => 1
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6N basis set group => 1
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Atom 7C basis set group => 2
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Atom 8N basis set group => 1
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Atom 9H basis set group => 3
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Atom 10O basis set group => 4
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Atom 11O basis set group => 4
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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---------------------------------
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AUXILIARY/C BASIS SET INFORMATION
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---------------------------------
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There are 4 groups of distinct atoms
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Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Atom 0N basis set group => 1
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Atom 1C basis set group => 2
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Atom 2N basis set group => 1
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6N basis set group => 1
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Atom 7C basis set group => 2
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Atom 8N basis set group => 1
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Atom 9H basis set group => 3
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Atom 10O basis set group => 4
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Atom 11O basis set group => 4
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
|
|
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 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
|
|
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 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
|
|
Checking for AutoStart:
|
|
The File: orca_sscc.gbw exists
|
|
Trying to determine its content:
|
|
... Fine, the file contains calculation information
|
|
... Fine, the calculation information was read
|
|
... Fine, the file contains a basis set
|
|
... Fine, the basis set was read
|
|
... Fine, the file contains a geometry
|
|
... Fine, the geometry was read
|
|
... Fine, the file contains a set of orbitals
|
|
... Fine, the orbitals can be read
|
|
=> possible old guess file was deleted
|
|
=> GBW file was renamed to GES file
|
|
=> GES file is set as startup file
|
|
=> Guess is set to MORead
|
|
... now leaving AutoStart
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 1107
|
|
Number of shells ... 335
|
|
Maximum angular momentum ... 4
|
|
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 ... 5727
|
|
# of shells in Aux-J ... 1261
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 5727
|
|
# of shells in Aux-JK ... 1261
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 5727
|
|
# of shells in Aux-C ... 1261
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 335
|
|
=> 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 ... 56280
|
|
Shell pairs after pre-screening ... 39036
|
|
Total number of primitive shell pairs ... 108623
|
|
Primitive shell pairs kept ... 59308
|
|
la=0 lb=0: 4928 shell pairs
|
|
la=1 lb=0: 8475 shell pairs
|
|
la=1 lb=1: 3656 shell pairs
|
|
la=2 lb=0: 5427 shell pairs
|
|
la=2 lb=1: 4711 shell pairs
|
|
la=2 lb=2: 1561 shell pairs
|
|
la=3 lb=0: 2906 shell pairs
|
|
la=3 lb=1: 2561 shell pairs
|
|
la=3 lb=2: 1660 shell pairs
|
|
la=3 lb=3: 476 shell pairs
|
|
la=4 lb=0: 968 shell pairs
|
|
la=4 lb=1: 812 shell pairs
|
|
la=4 lb=2: 541 shell pairs
|
|
la=4 lb=3: 300 shell pairs
|
|
la=4 lb=4: 54 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 1107 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 56.31
|
|
MB left = 4039.69
|
|
MB needed = 18.72
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.6 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 4.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994351660139 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 1.072e-05
|
|
Time for diagonalization ... 0.339 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.177 sec
|
|
Total time needed ... 1.230 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
|
|
Diffuse basis detected: some atoms will have their outermost
|
|
angular grid increased by 1.
|
|
|
|
Total number of grid points ... 82995
|
|
Total number of batches ... 1306
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5533
|
|
Grids setup in 1.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 14.7 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 452.0 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 .... 5727
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 78
|
|
Basis Dimension Dim .... 1107
|
|
Nuclear Repulsion ENuc .... 592.9943516601 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_sscc.ges
|
|
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 ( 1.2 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 3.0 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 255.4 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 -562.1003712177358693 0.00e+00 8.66e-06 1.26e-03 7.05e-05 43.5
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -562.1003730892272188 -1.87e-06 7.44e-06 8.11e-04 2.07e-04 41.6
|
|
3 -562.1003684851629032 4.60e-06 2.38e-06 2.04e-04 4.92e-04 32.8
|
|
4 -562.1003744076200519 -5.92e-06 1.83e-06 1.55e-04 8.79e-05 31.8
|
|
5 -562.1003732190800974 1.19e-06 1.18e-06 1.28e-04 1.94e-04 31.0
|
|
6 -562.1003747143773808 -1.50e-06 3.99e-07 4.18e-05 2.46e-05 30.3
|
|
7 -562.1003740050445003 7.09e-07 2.75e-07 2.72e-05 6.10e-05 29.0
|
|
8 -562.1003747484763835 -7.43e-07 3.18e-07 2.20e-05 5.92e-06 28.5
|
|
9 -562.1003752107252467 -4.62e-07 1.62e-07 1.26e-05 1.80e-05 28.4
|
|
10 -562.1003747917358169 4.19e-07 2.09e-07 2.43e-05 3.34e-06 26.9
|
|
11 -562.1003740183906530 7.73e-07 1.54e-07 1.25e-05 4.93e-06 26.9
|
|
12 -562.1003745696483520 -5.51e-07 2.72e-07 2.44e-05 8.41e-07 26.7
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 12 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -562.10037458095951 Eh -15295.52880 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 592.99435166013916 Eh 16136.19666 eV
|
|
Electronic Energy : -1155.09472624109867 Eh -31431.72546 eV
|
|
One Electron Energy: -1941.10393114890417 Eh -52820.12329 eV
|
|
Two Electron Energy: 786.00920490780538 Eh 21388.39783 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1121.81429878868676 Eh -30526.11899 eV
|
|
Kinetic Energy : 559.71392420772713 Eh 15230.59019 eV
|
|
Virial Ratio : 2.00426369663147
|
|
|
|
DFT components:
|
|
N(Alpha) : 39.000044133340 electrons
|
|
N(Beta) : 39.000044133340 electrons
|
|
N(Total) : 78.000088266681 electrons
|
|
E(X) : -70.212677592188 Eh
|
|
E(C) : -2.666792704724 Eh
|
|
E(XC) : -72.879470296912 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 5.5126e-07 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.4387e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.7171e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.6454e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 8.4104e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.6120e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.740975 -509.9679
|
|
1 2.0000 -18.736787 -509.8539
|
|
2 2.0000 -14.080581 -383.1521
|
|
3 2.0000 -14.058406 -382.5487
|
|
4 2.0000 -14.048551 -382.2805
|
|
5 2.0000 -14.008418 -381.1884
|
|
6 2.0000 -10.035153 -273.0704
|
|
7 2.0000 -10.013251 -272.4744
|
|
8 2.0000 -9.982284 -271.6318
|
|
9 2.0000 -9.982225 -271.6302
|
|
10 2.0000 -9.947638 -270.6890
|
|
11 2.0000 -0.994136 -27.0518
|
|
12 2.0000 -0.972285 -26.4572
|
|
13 2.0000 -0.962943 -26.2030
|
|
14 2.0000 -0.898274 -24.4433
|
|
15 2.0000 -0.856346 -23.3024
|
|
16 2.0000 -0.828399 -22.5419
|
|
17 2.0000 -0.721780 -19.6406
|
|
18 2.0000 -0.632038 -17.1986
|
|
19 2.0000 -0.619780 -16.8651
|
|
20 2.0000 -0.592623 -16.1261
|
|
21 2.0000 -0.578685 -15.7468
|
|
22 2.0000 -0.528918 -14.3926
|
|
23 2.0000 -0.493023 -13.4158
|
|
24 2.0000 -0.458393 -12.4735
|
|
25 2.0000 -0.453032 -12.3276
|
|
26 2.0000 -0.437252 -11.8982
|
|
27 2.0000 -0.420029 -11.4296
|
|
28 2.0000 -0.409863 -11.1529
|
|
29 2.0000 -0.395453 -10.7608
|
|
30 2.0000 -0.384978 -10.4758
|
|
31 2.0000 -0.377004 -10.2588
|
|
32 2.0000 -0.322997 -8.7892
|
|
33 2.0000 -0.280171 -7.6239
|
|
34 2.0000 -0.276884 -7.5344
|
|
35 2.0000 -0.262031 -7.1302
|
|
36 2.0000 -0.260500 -7.0886
|
|
37 2.0000 -0.234254 -6.3744
|
|
38 2.0000 -0.217044 -5.9061
|
|
39 0.0000 -0.085207 -2.3186
|
|
40 0.0000 -0.035047 -0.9537
|
|
41 0.0000 -0.030803 -0.8382
|
|
42 0.0000 -0.027699 -0.7537
|
|
43 0.0000 -0.014917 -0.4059
|
|
44 0.0000 0.005710 0.1554
|
|
45 0.0000 0.009456 0.2573
|
|
46 0.0000 0.023704 0.6450
|
|
47 0.0000 0.031513 0.8575
|
|
48 0.0000 0.048258 1.3132
|
|
49 0.0000 0.058904 1.6029
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 N : -0.306068
|
|
1 C : 0.469091
|
|
2 N : -0.280736
|
|
3 C : 0.434593
|
|
4 C : -0.034306
|
|
5 C : 0.253326
|
|
6 N : -0.171330
|
|
7 C : 0.058286
|
|
8 N : -0.343586
|
|
9 H : 0.125837
|
|
10 O : -0.446218
|
|
11 O : -0.467560
|
|
12 H : 0.254080
|
|
13 H : 0.232175
|
|
14 H : 0.222415
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 N s : 3.474688 s : 3.474688
|
|
pz : 1.526134 p : 3.746871
|
|
px : 1.134793
|
|
py : 1.085944
|
|
dz2 : 0.009834 d : 0.077891
|
|
dxz : 0.009803
|
|
dyz : 0.013703
|
|
dx2y2 : 0.018684
|
|
dxy : 0.025866
|
|
f0 : 0.001033 f : 0.006218
|
|
f+1 : 0.000884
|
|
f-1 : 0.000962
|
|
f+2 : 0.000621
|
|
f-2 : 0.000528
|
|
f+3 : 0.001362
|
|
f-3 : 0.000828
|
|
g0 : 0.000020 g : 0.000401
|
|
g+1 : 0.000013
|
|
g-1 : 0.000023
|
|
g+2 : 0.000027
|
|
g-2 : 0.000030
|
|
g+3 : 0.000012
|
|
g-3 : 0.000061
|
|
g+4 : 0.000108
|
|
g-4 : 0.000107
|
|
|
|
1 C s : 2.958957 s : 2.958957
|
|
pz : 0.831465 p : 2.338397
|
|
px : 0.754768
|
|
py : 0.752163
|
|
dz2 : 0.015285 d : 0.212251
|
|
dxz : 0.059035
|
|
dyz : 0.038583
|
|
dx2y2 : 0.052311
|
|
dxy : 0.047037
|
|
f0 : 0.002316 f : 0.019711
|
|
f+1 : 0.001973
|
|
f-1 : 0.001500
|
|
f+2 : 0.002453
|
|
f-2 : 0.002628
|
|
f+3 : 0.005998
|
|
f-3 : 0.002843
|
|
g0 : 0.000088 g : 0.001594
|
|
g+1 : 0.000138
|
|
g-1 : 0.000089
|
|
g+2 : 0.000122
|
|
g-2 : 0.000122
|
|
g+3 : 0.000065
|
|
g-3 : 0.000220
|
|
g+4 : 0.000376
|
|
g-4 : 0.000374
|
|
|
|
2 N s : 3.457223 s : 3.457223
|
|
pz : 1.532258 p : 3.728329
|
|
px : 1.061060
|
|
py : 1.135011
|
|
dz2 : 0.009406 d : 0.088318
|
|
dxz : 0.020741
|
|
dyz : 0.006883
|
|
dx2y2 : 0.031129
|
|
dxy : 0.020159
|
|
f0 : 0.001151 f : 0.006426
|
|
f+1 : 0.000970
|
|
f-1 : 0.000798
|
|
f+2 : 0.000426
|
|
f-2 : 0.000783
|
|
f+3 : 0.001469
|
|
f-3 : 0.000829
|
|
g0 : 0.000018 g : 0.000440
|
|
g+1 : 0.000033
|
|
g-1 : 0.000015
|
|
g+2 : 0.000026
|
|
g-2 : 0.000030
|
|
g+3 : 0.000013
|
|
g-3 : 0.000069
|
|
g+4 : 0.000124
|
|
g-4 : 0.000113
|
|
|
|
3 C s : 2.976654 s : 2.976654
|
|
pz : 0.813779 p : 2.388635
|
|
px : 0.800932
|
|
py : 0.773923
|
|
dz2 : 0.011530 d : 0.182131
|
|
dxz : 0.025028
|
|
dyz : 0.056949
|
|
dx2y2 : 0.015576
|
|
dxy : 0.073047
|
|
f0 : 0.001991 f : 0.016613
|
|
f+1 : 0.001141
|
|
f-1 : 0.001774
|
|
f+2 : 0.002121
|
|
f-2 : 0.001932
|
|
f+3 : 0.005207
|
|
f-3 : 0.002448
|
|
g0 : 0.000070 g : 0.001374
|
|
g+1 : 0.000053
|
|
g-1 : 0.000138
|
|
g+2 : 0.000118
|
|
g-2 : 0.000082
|
|
g+3 : 0.000036
|
|
g-3 : 0.000208
|
|
g+4 : 0.000332
|
|
g-4 : 0.000337
|
|
|
|
4 C s : 3.198442 s : 3.198442
|
|
pz : 1.084074 p : 2.706275
|
|
px : 0.744677
|
|
py : 0.877524
|
|
dz2 : 0.012647 d : 0.114122
|
|
dxz : 0.037114
|
|
dyz : 0.021073
|
|
dx2y2 : 0.023424
|
|
dxy : 0.019865
|
|
f0 : 0.002188 f : 0.014730
|
|
f+1 : 0.001742
|
|
f-1 : 0.001104
|
|
f+2 : 0.002146
|
|
f-2 : 0.000970
|
|
f+3 : 0.003650
|
|
f-3 : 0.002930
|
|
g0 : 0.000042 g : 0.000736
|
|
g+1 : 0.000070
|
|
g-1 : 0.000035
|
|
g+2 : 0.000073
|
|
g-2 : 0.000032
|
|
g+3 : 0.000066
|
|
g-3 : 0.000077
|
|
g+4 : 0.000172
|
|
g-4 : 0.000169
|
|
|
|
5 C s : 3.044581 s : 3.044581
|
|
pz : 0.939115 p : 2.557422
|
|
px : 0.767206
|
|
py : 0.851101
|
|
dz2 : 0.009277 d : 0.126498
|
|
dxz : 0.045207
|
|
dyz : 0.027938
|
|
dx2y2 : 0.033786
|
|
dxy : 0.010290
|
|
f0 : 0.002356 f : 0.017189
|
|
f+1 : 0.002034
|
|
f-1 : 0.001223
|
|
f+2 : 0.002281
|
|
f-2 : 0.001735
|
|
f+3 : 0.005456
|
|
f-3 : 0.002104
|
|
g0 : 0.000056 g : 0.000985
|
|
g+1 : 0.000100
|
|
g-1 : 0.000051
|
|
g+2 : 0.000078
|
|
g-2 : 0.000072
|
|
g+3 : 0.000026
|
|
g-3 : 0.000146
|
|
g+4 : 0.000222
|
|
g-4 : 0.000234
|
|
|
|
6 N s : 3.401308 s : 3.401308
|
|
pz : 1.452826 p : 3.667036
|
|
px : 1.101074
|
|
py : 1.113136
|
|
dz2 : 0.008001 d : 0.094940
|
|
dxz : 0.027167
|
|
dyz : 0.010807
|
|
dx2y2 : 0.023523
|
|
dxy : 0.025442
|
|
f0 : 0.001178 f : 0.007565
|
|
f+1 : 0.000902
|
|
f-1 : 0.000882
|
|
f+2 : 0.001071
|
|
f-2 : 0.000681
|
|
f+3 : 0.000917
|
|
f-3 : 0.001934
|
|
g0 : 0.000018 g : 0.000480
|
|
g+1 : 0.000037
|
|
g-1 : 0.000031
|
|
g+2 : 0.000036
|
|
g-2 : 0.000025
|
|
g+3 : 0.000071
|
|
g-3 : 0.000013
|
|
g+4 : 0.000116
|
|
g-4 : 0.000132
|
|
|
|
7 C s : 3.084949 s : 3.084949
|
|
pz : 0.936496 p : 2.687929
|
|
px : 0.975088
|
|
py : 0.776346
|
|
dz2 : 0.008784 d : 0.153104
|
|
dxz : 0.015480
|
|
dyz : 0.038691
|
|
dx2y2 : 0.061579
|
|
dxy : 0.028571
|
|
f0 : 0.001886 f : 0.014786
|
|
f+1 : 0.001516
|
|
f-1 : 0.001273
|
|
f+2 : 0.000833
|
|
f-2 : 0.002420
|
|
f+3 : 0.003138
|
|
f-3 : 0.003721
|
|
g0 : 0.000049 g : 0.000945
|
|
g+1 : 0.000043
|
|
g-1 : 0.000088
|
|
g+2 : 0.000052
|
|
g-2 : 0.000093
|
|
g+3 : 0.000122
|
|
g-3 : 0.000042
|
|
g+4 : 0.000219
|
|
g-4 : 0.000237
|
|
|
|
8 N s : 3.666501 s : 3.666501
|
|
pz : 1.197956 p : 3.600454
|
|
px : 1.015207
|
|
py : 1.387291
|
|
dz2 : 0.008236 d : 0.070092
|
|
dxz : 0.014899
|
|
dyz : 0.013824
|
|
dx2y2 : 0.012500
|
|
dxy : 0.020633
|
|
f0 : 0.000909 f : 0.006156
|
|
f+1 : 0.000677
|
|
f-1 : 0.000560
|
|
f+2 : 0.000381
|
|
f-2 : 0.001175
|
|
f+3 : 0.001269
|
|
f-3 : 0.001185
|
|
g0 : 0.000026 g : 0.000384
|
|
g+1 : 0.000029
|
|
g-1 : 0.000034
|
|
g+2 : 0.000013
|
|
g-2 : 0.000045
|
|
g+3 : 0.000028
|
|
g-3 : 0.000047
|
|
g+4 : 0.000078
|
|
g-4 : 0.000084
|
|
|
|
9 H s : 0.832187 s : 0.832187
|
|
pz : 0.016365 p : 0.038417
|
|
px : 0.015296
|
|
py : 0.006756
|
|
dz2 : 0.000320 d : 0.003540
|
|
dxz : 0.001274
|
|
dyz : 0.000086
|
|
dx2y2 : 0.000639
|
|
dxy : 0.001220
|
|
f0 : 0.000005 f : 0.000019
|
|
f+1 : 0.000002
|
|
f-1 : 0.000001
|
|
f+2 : 0.000007
|
|
f-2 : 0.000001
|
|
f+3 : 0.000000
|
|
f-3 : 0.000003
|
|
|
|
10 O s : 3.895796 s : 3.895796
|
|
pz : 1.459365 p : 4.510644
|
|
px : 1.359998
|
|
py : 1.691281
|
|
dz2 : 0.004482 d : 0.036616
|
|
dxz : 0.011934
|
|
dyz : 0.002820
|
|
dx2y2 : 0.008589
|
|
dxy : 0.008791
|
|
f0 : 0.000323 f : 0.002952
|
|
f+1 : 0.000391
|
|
f-1 : 0.000109
|
|
f+2 : 0.000397
|
|
f-2 : 0.000424
|
|
f+3 : 0.000781
|
|
f-3 : 0.000528
|
|
g0 : 0.000020 g : 0.000210
|
|
g+1 : 0.000028
|
|
g-1 : 0.000006
|
|
g+2 : 0.000017
|
|
g-2 : 0.000020
|
|
g+3 : 0.000013
|
|
g-3 : 0.000032
|
|
g+4 : 0.000044
|
|
g-4 : 0.000030
|
|
|
|
11 O s : 3.910546 s : 3.910546
|
|
pz : 1.442309 p : 4.516780
|
|
px : 1.789467
|
|
py : 1.285004
|
|
dz2 : 0.004235 d : 0.037082
|
|
dxz : 0.000550
|
|
dyz : 0.013969
|
|
dx2y2 : 0.009745
|
|
dxy : 0.008582
|
|
f0 : 0.000351 f : 0.002941
|
|
f+1 : 0.000045
|
|
f-1 : 0.000349
|
|
f+2 : 0.000746
|
|
f-2 : 0.000077
|
|
f+3 : 0.000882
|
|
f-3 : 0.000492
|
|
g0 : 0.000014 g : 0.000211
|
|
g+1 : 0.000001
|
|
g-1 : 0.000040
|
|
g+2 : 0.000026
|
|
g-2 : 0.000006
|
|
g+3 : 0.000006
|
|
g-3 : 0.000038
|
|
g+4 : 0.000031
|
|
g-4 : 0.000050
|
|
|
|
12 H s : 0.679419 s : 0.679419
|
|
pz : 0.027313 p : 0.060133
|
|
px : 0.014074
|
|
py : 0.018746
|
|
dz2 : 0.000697 d : 0.006274
|
|
dxz : 0.000490
|
|
dyz : 0.002033
|
|
dx2y2 : 0.001579
|
|
dxy : 0.001476
|
|
f0 : 0.000015 f : 0.000094
|
|
f+1 : 0.000005
|
|
f-1 : 0.000017
|
|
f+2 : 0.000013
|
|
f-2 : 0.000015
|
|
f+3 : 0.000009
|
|
f-3 : 0.000020
|
|
|
|
13 H s : 0.698052 s : 0.698052
|
|
pz : 0.027522 p : 0.063057
|
|
px : 0.012760
|
|
py : 0.022775
|
|
dz2 : 0.000678 d : 0.006615
|
|
dxz : 0.000144
|
|
dyz : 0.002625
|
|
dx2y2 : 0.001354
|
|
dxy : 0.001814
|
|
f0 : 0.000017 f : 0.000101
|
|
f+1 : 0.000002
|
|
f-1 : 0.000018
|
|
f+2 : 0.000029
|
|
f-2 : 0.000003
|
|
f+3 : 0.000024
|
|
f-3 : 0.000009
|
|
|
|
14 H s : 0.710518 s : 0.710518
|
|
pz : 0.025916 p : 0.060308
|
|
px : 0.018748
|
|
py : 0.015645
|
|
dz2 : 0.000514 d : 0.006655
|
|
dxz : 0.001961
|
|
dyz : 0.000917
|
|
dx2y2 : 0.001836
|
|
dxy : 0.001426
|
|
f0 : 0.000020 f : 0.000105
|
|
f+1 : 0.000008
|
|
f-1 : 0.000004
|
|
f+2 : 0.000006
|
|
f-2 : 0.000028
|
|
f+3 : 0.000029
|
|
f-3 : 0.000010
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 N : 0.463113
|
|
1 C : -0.569714
|
|
2 N : 0.463778
|
|
3 C : -0.502637
|
|
4 C : -0.125492
|
|
5 C : -0.286099
|
|
6 N : 0.463811
|
|
7 C : -0.069703
|
|
8 N : 0.224478
|
|
9 H : -0.076313
|
|
10 O : 0.220045
|
|
11 O : 0.212380
|
|
12 H : -0.134260
|
|
13 H : -0.138496
|
|
14 H : -0.144891
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 N s : 2.731585 s : 2.731585
|
|
pz : 1.206674 p : 3.384540
|
|
px : 1.088378
|
|
py : 1.089488
|
|
dz2 : 0.044036 d : 0.386283
|
|
dxz : 0.037089
|
|
dyz : 0.059271
|
|
dx2y2 : 0.114398
|
|
dxy : 0.131489
|
|
f0 : 0.002648 f : 0.032397
|
|
f+1 : 0.002680
|
|
f-1 : 0.003168
|
|
f+2 : 0.004111
|
|
f-2 : 0.003425
|
|
f+3 : 0.010835
|
|
f-3 : 0.005531
|
|
g0 : 0.000160 g : 0.002083
|
|
g+1 : 0.000152
|
|
g-1 : 0.000223
|
|
g+2 : 0.000217
|
|
g-2 : 0.000259
|
|
g+3 : 0.000164
|
|
g-3 : 0.000222
|
|
g+4 : 0.000328
|
|
g-4 : 0.000358
|
|
|
|
1 C s : 2.582453 s : 2.582453
|
|
pz : 0.747642 p : 2.584016
|
|
px : 0.960537
|
|
py : 0.875836
|
|
dz2 : 0.104077 d : 1.207427
|
|
dxz : 0.218026
|
|
dyz : 0.164826
|
|
dx2y2 : 0.366181
|
|
dxy : 0.354317
|
|
f0 : 0.009933 f : 0.181664
|
|
f+1 : 0.014469
|
|
f-1 : 0.009651
|
|
f+2 : 0.024382
|
|
f-2 : 0.026990
|
|
f+3 : 0.063344
|
|
f-3 : 0.032894
|
|
g0 : 0.001219 g : 0.014155
|
|
g+1 : 0.001986
|
|
g-1 : 0.001134
|
|
g+2 : 0.001475
|
|
g-2 : 0.001521
|
|
g+3 : 0.000742
|
|
g-3 : 0.001167
|
|
g+4 : 0.002826
|
|
g-4 : 0.002085
|
|
|
|
2 N s : 2.713091 s : 2.713091
|
|
pz : 1.209081 p : 3.379930
|
|
px : 1.094016
|
|
py : 1.076833
|
|
dz2 : 0.039043 d : 0.405320
|
|
dxz : 0.084767
|
|
dyz : 0.026169
|
|
dx2y2 : 0.139411
|
|
dxy : 0.115929
|
|
f0 : 0.003219 f : 0.035630
|
|
f+1 : 0.003654
|
|
f-1 : 0.002317
|
|
f+2 : 0.002752
|
|
f-2 : 0.005965
|
|
f+3 : 0.012180
|
|
f-3 : 0.005542
|
|
g0 : 0.000151 g : 0.002251
|
|
g+1 : 0.000321
|
|
g-1 : 0.000145
|
|
g+2 : 0.000263
|
|
g-2 : 0.000267
|
|
g+3 : 0.000099
|
|
g-3 : 0.000286
|
|
g+4 : 0.000474
|
|
g-4 : 0.000245
|
|
|
|
3 C s : 2.597499 s : 2.597499
|
|
pz : 0.734973 p : 2.615438
|
|
px : 0.885674
|
|
py : 0.994792
|
|
dz2 : 0.093135 d : 1.121737
|
|
dxz : 0.121532
|
|
dyz : 0.224521
|
|
dx2y2 : 0.275343
|
|
dxy : 0.407207
|
|
f0 : 0.008921 f : 0.155321
|
|
f+1 : 0.007073
|
|
f-1 : 0.014364
|
|
f+2 : 0.024604
|
|
f-2 : 0.016472
|
|
f+3 : 0.056955
|
|
f-3 : 0.026932
|
|
g0 : 0.000932 g : 0.012642
|
|
g+1 : 0.000616
|
|
g-1 : 0.002101
|
|
g+2 : 0.001293
|
|
g-2 : 0.001238
|
|
g+3 : 0.000488
|
|
g-3 : 0.001146
|
|
g+4 : 0.001907
|
|
g-4 : 0.002922
|
|
|
|
4 C s : 2.571130 s : 2.571130
|
|
pz : 0.880291 p : 2.730803
|
|
px : 0.882876
|
|
py : 0.967636
|
|
dz2 : 0.075979 d : 0.720075
|
|
dxz : 0.131270
|
|
dyz : 0.088831
|
|
dx2y2 : 0.220926
|
|
dxy : 0.203069
|
|
f0 : 0.006964 f : 0.097754
|
|
f+1 : 0.009266
|
|
f-1 : 0.005191
|
|
f+2 : 0.019282
|
|
f-2 : 0.006989
|
|
f+3 : 0.028288
|
|
f-3 : 0.021774
|
|
g0 : 0.000433 g : 0.005731
|
|
g+1 : 0.000754
|
|
g-1 : 0.000369
|
|
g+2 : 0.000709
|
|
g-2 : 0.000379
|
|
g+3 : 0.000518
|
|
g-3 : 0.000321
|
|
g+4 : 0.000983
|
|
g-4 : 0.001264
|
|
|
|
5 C s : 2.565691 s : 2.565691
|
|
pz : 0.795103 p : 2.654323
|
|
px : 0.903752
|
|
py : 0.955467
|
|
dz2 : 0.087876 d : 0.930138
|
|
dxz : 0.177167
|
|
dyz : 0.128205
|
|
dx2y2 : 0.259911
|
|
dxy : 0.276979
|
|
f0 : 0.007518 f : 0.128219
|
|
f+1 : 0.011516
|
|
f-1 : 0.006601
|
|
f+2 : 0.019448
|
|
f-2 : 0.016744
|
|
f+3 : 0.046504
|
|
f-3 : 0.019889
|
|
g0 : 0.000584 g : 0.007729
|
|
g+1 : 0.001130
|
|
g-1 : 0.000585
|
|
g+2 : 0.000839
|
|
g-2 : 0.000813
|
|
g+3 : 0.000321
|
|
g-3 : 0.000610
|
|
g+4 : 0.001621
|
|
g-4 : 0.001225
|
|
|
|
6 N s : 2.709647 s : 2.709647
|
|
pz : 1.149572 p : 3.320941
|
|
px : 1.078177
|
|
py : 1.093192
|
|
dz2 : 0.036459 d : 0.459491
|
|
dxz : 0.099748
|
|
dyz : 0.047816
|
|
dx2y2 : 0.130366
|
|
dxy : 0.145102
|
|
f0 : 0.002564 f : 0.043537
|
|
f+1 : 0.003417
|
|
f-1 : 0.002606
|
|
f+2 : 0.008157
|
|
f-2 : 0.004840
|
|
f+3 : 0.006117
|
|
f-3 : 0.015836
|
|
g0 : 0.000119 g : 0.002573
|
|
g+1 : 0.000356
|
|
g-1 : 0.000267
|
|
g+2 : 0.000365
|
|
g-2 : 0.000234
|
|
g+3 : 0.000168
|
|
g-3 : 0.000165
|
|
g+4 : 0.000538
|
|
g-4 : 0.000361
|
|
|
|
7 C s : 2.597724 s : 2.597724
|
|
pz : 0.782130 p : 2.618872
|
|
px : 0.947995
|
|
py : 0.888747
|
|
dz2 : 0.067056 d : 0.736839
|
|
dxz : 0.051718
|
|
dyz : 0.158623
|
|
dx2y2 : 0.275427
|
|
dxy : 0.184016
|
|
f0 : 0.006347 f : 0.109592
|
|
f+1 : 0.007063
|
|
f-1 : 0.007692
|
|
f+2 : 0.007192
|
|
f-2 : 0.022549
|
|
f+3 : 0.026040
|
|
f-3 : 0.032709
|
|
g0 : 0.000512 g : 0.006676
|
|
g+1 : 0.000406
|
|
g-1 : 0.001092
|
|
g+2 : 0.000545
|
|
g-2 : 0.000900
|
|
g+3 : 0.000543
|
|
g-3 : 0.000301
|
|
g+4 : 0.001068
|
|
g-4 : 0.001309
|
|
|
|
8 N s : 2.923289 s : 2.923289
|
|
pz : 1.045085 p : 3.457510
|
|
px : 1.084925
|
|
py : 1.327499
|
|
dz2 : 0.035212 d : 0.348111
|
|
dxz : 0.079024
|
|
dyz : 0.027546
|
|
dx2y2 : 0.098661
|
|
dxy : 0.107669
|
|
f0 : 0.002666 f : 0.044135
|
|
f+1 : 0.002847
|
|
f-1 : 0.002769
|
|
f+2 : 0.002515
|
|
f-2 : 0.009272
|
|
f+3 : 0.013288
|
|
f-3 : 0.010779
|
|
g0 : 0.000168 g : 0.002477
|
|
g+1 : 0.000337
|
|
g-1 : 0.000120
|
|
g+2 : 0.000129
|
|
g-2 : 0.000286
|
|
g+3 : 0.000190
|
|
g-3 : 0.000208
|
|
g+4 : 0.000510
|
|
g-4 : 0.000529
|
|
|
|
9 H s : 0.807819 s : 0.807819
|
|
pz : 0.064974 p : 0.211266
|
|
px : 0.106480
|
|
py : 0.039812
|
|
dz2 : 0.004933 d : 0.055629
|
|
dxz : 0.019223
|
|
dyz : 0.000791
|
|
dx2y2 : 0.013763
|
|
dxy : 0.016921
|
|
f0 : 0.000197 f : 0.001599
|
|
f+1 : 0.000205
|
|
f-1 : 0.000029
|
|
f+2 : 0.000346
|
|
f-2 : 0.000055
|
|
f+3 : 0.000332
|
|
f-3 : 0.000435
|
|
|
|
10 O s : 3.284428 s : 3.284428
|
|
pz : 1.345006 p : 4.337599
|
|
px : 1.466710
|
|
py : 1.525884
|
|
dz2 : 0.015687 d : 0.139383
|
|
dxz : 0.032624
|
|
dyz : 0.008161
|
|
dx2y2 : 0.041774
|
|
dxy : 0.041137
|
|
f0 : 0.001531 f : 0.016901
|
|
f+1 : 0.002155
|
|
f-1 : 0.000607
|
|
f+2 : 0.001775
|
|
f-2 : 0.001977
|
|
f+3 : 0.005292
|
|
f-3 : 0.003564
|
|
g0 : 0.000110 g : 0.001643
|
|
g+1 : 0.000172
|
|
g-1 : 0.000043
|
|
g+2 : 0.000117
|
|
g-2 : 0.000127
|
|
g+3 : 0.000112
|
|
g-3 : 0.000207
|
|
g+4 : 0.000479
|
|
g-4 : 0.000276
|
|
|
|
11 O s : 3.288984 s : 3.288984
|
|
pz : 1.323553 p : 4.338641
|
|
px : 1.556294
|
|
py : 1.458794
|
|
dz2 : 0.015032 d : 0.141636
|
|
dxz : 0.001650
|
|
dyz : 0.035880
|
|
dx2y2 : 0.039888
|
|
dxy : 0.049186
|
|
f0 : 0.001532 f : 0.016763
|
|
f+1 : 0.000325
|
|
f-1 : 0.002173
|
|
f+2 : 0.002882
|
|
f-2 : 0.000448
|
|
f+3 : 0.006132
|
|
f-3 : 0.003270
|
|
g0 : 0.000085 g : 0.001597
|
|
g+1 : 0.000009
|
|
g-1 : 0.000214
|
|
g+2 : 0.000163
|
|
g-2 : 0.000060
|
|
g+3 : 0.000065
|
|
g-3 : 0.000202
|
|
g+4 : 0.000262
|
|
g-4 : 0.000537
|
|
|
|
12 H s : 0.703083 s : 0.703083
|
|
pz : 0.106127 p : 0.317793
|
|
px : 0.077088
|
|
py : 0.134578
|
|
dz2 : 0.010833 d : 0.108475
|
|
dxz : 0.008100
|
|
dyz : 0.033271
|
|
dx2y2 : 0.028793
|
|
dxy : 0.027478
|
|
f0 : 0.000577 f : 0.004908
|
|
f+1 : 0.000207
|
|
f-1 : 0.000691
|
|
f+2 : 0.000555
|
|
f-2 : 0.000721
|
|
f+3 : 0.000884
|
|
f-3 : 0.001274
|
|
|
|
13 H s : 0.698522 s : 0.698522
|
|
pz : 0.108130 p : 0.321952
|
|
px : 0.060212
|
|
py : 0.153610
|
|
dz2 : 0.010296 d : 0.112987
|
|
dxz : 0.001291
|
|
dyz : 0.042980
|
|
dx2y2 : 0.025811
|
|
dxy : 0.032608
|
|
f0 : 0.000662 f : 0.005035
|
|
f+1 : 0.000075
|
|
f-1 : 0.000762
|
|
f+2 : 0.001215
|
|
f-2 : 0.000126
|
|
f+3 : 0.001285
|
|
f-3 : 0.000911
|
|
|
|
14 H s : 0.699097 s : 0.699097
|
|
pz : 0.101981 p : 0.325920
|
|
px : 0.132380
|
|
py : 0.091559
|
|
dz2 : 0.008451 d : 0.114870
|
|
dxz : 0.031023
|
|
dyz : 0.013496
|
|
dx2y2 : 0.033961
|
|
dxy : 0.027940
|
|
f0 : 0.000753 f : 0.005004
|
|
f+1 : 0.000412
|
|
f-1 : 0.000220
|
|
f+2 : 0.000214
|
|
f-2 : 0.001083
|
|
f+3 : 0.001392
|
|
f-3 : 0.000931
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 7.3061 7.0000 -0.3061 3.2368 3.2368 0.0000
|
|
1 C 5.5309 6.0000 0.4691 4.1376 4.1376 -0.0000
|
|
2 N 7.2807 7.0000 -0.2807 3.2712 3.2712 -0.0000
|
|
3 C 5.5654 6.0000 0.4346 4.0600 4.0600 0.0000
|
|
4 C 6.0343 6.0000 -0.0343 3.7981 3.7981 -0.0000
|
|
5 C 5.7467 6.0000 0.2533 3.9817 3.9817 -0.0000
|
|
6 N 7.1713 7.0000 -0.1713 3.4312 3.4312 -0.0000
|
|
7 C 5.9417 6.0000 0.0583 4.1002 4.1002 -0.0000
|
|
8 N 7.3436 7.0000 -0.3436 3.0568 3.0568 -0.0000
|
|
9 H 0.8742 1.0000 0.1258 1.0259 1.0259 -0.0000
|
|
10 O 8.4462 8.0000 -0.4462 2.0184 2.0184 -0.0000
|
|
11 O 8.4676 8.0000 -0.4676 2.0175 2.0175 -0.0000
|
|
12 H 0.7459 1.0000 0.2541 0.9862 0.9862 -0.0000
|
|
13 H 0.7678 1.0000 0.2322 1.0234 1.0234 0.0000
|
|
14 H 0.7776 1.0000 0.2224 1.0284 1.0284 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-N , 1-C ) : 1.1095 B( 0-N , 3-C ) : 1.0621 B( 0-N , 14-H ) : 0.9416
|
|
B( 1-C , 2-N ) : 1.1275 B( 1-C , 10-O ) : 1.8129 B( 2-N , 5-C ) : 1.1001
|
|
B( 2-N , 13-H ) : 0.9475 B( 3-C , 4-C ) : 1.1282 B( 3-C , 11-O ) : 1.7875
|
|
B( 4-C , 5-C ) : 1.4122 B( 4-C , 6-N ) : 1.1043 B( 5-C , 8-N ) : 1.3084
|
|
B( 6-N , 7-C ) : 1.3178 B( 6-N , 12-H ) : 0.9248 B( 7-C , 8-N ) : 1.5828
|
|
B( 7-C , 9-H ) : 0.9703
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 6 min 44 sec
|
|
|
|
Total time .... 404.701 sec
|
|
Sum of individual times .... 378.487 sec ( 93.5%)
|
|
|
|
SCF preparation .... 0.317 sec ( 0.1%)
|
|
Fock matrix formation .... 370.443 sec ( 91.5%)
|
|
Startup .... 0.881 sec ( 0.2% of F)
|
|
Split-RI-J .... 317.854 sec ( 85.8% of F)
|
|
XC integration .... 76.208 sec ( 20.6% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 11.649 sec ( 15.3% of XC)
|
|
Density eval. .... 24.413 sec ( 32.0% of XC)
|
|
XC-Functional eval. .... 0.596 sec ( 0.8% of XC)
|
|
XC-Potential eval. .... 38.954 sec ( 51.1% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.301 sec ( 0.1%)
|
|
Total Energy calculation .... 0.107 sec ( 0.0%)
|
|
Population analysis .... 0.432 sec ( 0.1%)
|
|
Orbital Transformation .... 0.715 sec ( 0.2%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.813 sec ( 0.2%)
|
|
SOSCF solution .... 5.359 sec ( 1.3%)
|
|
Finished LeanSCF after 404.9 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 488.0 MB
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 1107
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... NO
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... YES ( 4 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 4 nuclei)
|
|
Geometric perturbations ... NO ( 15 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.1014, -0.1387, -0.0224)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
|
|
Calculating integrals ... Nucleus-Orbit integrals done ( 2.5 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 1.2 sec)
|
|
|
|
Property integrals calculated in 3.9 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 263.8 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -562.100374580960
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 1107
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... NO
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.101440 -0.138715 -0.022421
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 45 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 6 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 14 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 6
|
|
Total number of triplet perturbations ... 14
|
|
Total number of SOC perturbations ... 0
|
|
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 1107
|
|
Dimension of the CPSCF-problem ... 41652
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 6
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 4.2144e-17 ( 0.3 sec 6/ 6 done)
|
|
|
|
CP-SCF equations solved in 0.3 sec
|
|
Response densities calculated in 0.2 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 1107
|
|
Dimension of the CPSCF-problem ... 41652
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 14
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 6.4235e-01 ( 27.2 sec 0/ 14 done)
|
|
ITERATION 1: ||err||_max = 6.1852e-02 ( 28.2 sec 0/ 14 done)
|
|
ITERATION 2: ||err||_max = 1.3046e-02 ( 28.8 sec 0/ 14 done)
|
|
ITERATION 3: ||err||_max = 1.2141e-03 ( 29.2 sec 4/ 14 done)
|
|
ITERATION 4: ||err||_max = 1.8150e-04 ( 21.0 sec 13/ 14 done)
|
|
ITERATION 5: ||err||_max = 1.7973e-05 ( 2.2 sec 14/ 14 done)
|
|
|
|
CP-SCF equations solved in 136.7 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 498.6 MB
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 1107
|
|
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 ... -0.101440 -0.138715 -0.022421
|
|
|
|
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 ... YES ( 4 nuclei, 3 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 : -562.1003745809595102 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 1.372631217 0.211551341 -0.175292644
|
|
Nuclear contribution : -2.972266322 -0.200210072 0.418859993
|
|
-----------------------------------------
|
|
Total Dipole Moment : -1.599635105 0.011341269 0.243567349
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.618111908
|
|
Magnitude (Debye) : 4.112913613
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.063168 0.036930 0.023305
|
|
Rotational constants in MHz : 1893.715292 1107.138332 698.669583
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 1.615613 -0.089882 -0.000732
|
|
x,y,z [Debye]: 4.106563 -0.228463 -0.001860
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 3
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 3
|
|
Number of nuclear pairs to calculate PSO terms: 3
|
|
Number of nuclear pairs to calculate FC terms: 3
|
|
Number of nuclear pairs to calculate SD terms: 3
|
|
Number of nuclear pairs to calculate SD/FC terms: 3
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 3.5 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 0.2 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 0.3 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5856
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.0704 -0.7050 0.0226
|
|
7.4678 2.2891 -0.4625
|
|
1.2274 0.7736 -2.3060
|
|
Paramagnetic contribution to J (Hz):
|
|
2.6584 1.6394 0.1236
|
|
-6.9235 -1.9306 0.4856
|
|
-1.1388 -0.8095 1.9308
|
|
Fermi-contact contribution to J (Hz):
|
|
1.1864 0.0000 0.0000
|
|
0.0000 1.1864 0.0000
|
|
0.0000 0.0000 1.1864
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0633 -0.2706 -0.0562
|
|
0.2568 0.0071 -0.0314
|
|
0.0217 0.0485 -0.0386
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0216 -0.3006 0.0271
|
|
-0.3006 -0.4949 -0.0996
|
|
0.0271 -0.0996 0.4733
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.8594 0.3632 0.1170
|
|
0.5005 1.0571 -0.1078
|
|
0.1374 -0.0870 1.2460
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,12](DSO) -4.208 -2.234 3.355 iso= -1.029
|
|
J[9,12](PSO) 3.374 1.878 -2.593 iso= 0.886
|
|
J[9,12](FC) 1.186 1.186 1.186 iso= 1.186
|
|
J[9,12](SD) 0.050 -0.043 0.024 iso= 0.011
|
|
J[9,12](SD/FC) 0.081 0.492 -0.573 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,12](Total) 0.483 1.279 1.400 iso= 1.054
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8937
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.0015 -0.1212 -0.3184
|
|
-2.6381 -1.8463 0.4197
|
|
-0.6936 0.0397 -1.8751
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0897 0.0623 0.2895
|
|
2.5835 1.7871 -0.4141
|
|
0.6655 -0.0335 1.8391
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0029 0.0000 0.0000
|
|
0.0000 -0.0029 0.0000
|
|
0.0000 0.0000 -0.0029
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0188 0.0041 -0.0007
|
|
0.0031 0.0189 0.0008
|
|
-0.0008 0.0007 0.0103
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0624 0.0532 0.0286
|
|
0.0532 -0.0051 -0.0199
|
|
0.0286 -0.0199 0.0674
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0447 -0.0016 -0.0009
|
|
0.0018 -0.0483 -0.0136
|
|
-0.0003 -0.0131 0.0388
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,13](DSO) -1.986 -0.876 -0.859 iso= -1.240
|
|
J[9,13](PSO) 1.944 0.925 0.846 iso= 1.239
|
|
J[9,13](FC) -0.003 -0.003 -0.003 iso= -0.003
|
|
J[9,13](SD) 0.010 0.021 0.017 iso= 0.016
|
|
J[9,13](SD/FC) 0.075 -0.030 -0.044 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,13](Total) 0.041 0.037 -0.043 iso= 0.012
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0954
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.7567 3.7321 0.5213
|
|
1.1934 0.2842 0.4512
|
|
0.1436 0.0601 -3.9828
|
|
Paramagnetic contribution to J (Hz):
|
|
3.6330 -3.6300 -0.5052
|
|
-0.9413 -0.1076 -0.4463
|
|
-0.1050 -0.0322 3.8644
|
|
Fermi-contact contribution to J (Hz):
|
|
2.4931 0.0000 0.0000
|
|
0.0000 2.4931 0.0000
|
|
0.0000 0.0000 2.4931
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0169 0.0224 0.0042
|
|
-0.0604 -0.0078 0.0048
|
|
-0.0082 -0.0078 0.0220
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0745 -0.1261 0.0424
|
|
-0.1261 -0.2331 -0.0631
|
|
0.0424 -0.0631 0.3074
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
2.3118 -0.0015 0.0627
|
|
0.0657 2.4287 -0.0534
|
|
0.0729 -0.0430 2.7040
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,14](DSO) -4.850 1.364 -3.970 iso= -2.485
|
|
J[13,14](PSO) 4.647 -1.111 3.853 iso= 2.463
|
|
J[13,14](FC) 2.493 2.493 2.493 iso= 2.493
|
|
J[13,14](SD) 0.026 -0.017 0.022 iso= 0.010
|
|
J[13,14](SD/FC) -0.028 -0.296 0.323 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,14](Total) 2.289 2.434 2.722 iso= 2.482
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
9 H 12 H 13 H 14 H
|
|
9 H 0.000 1.054 0.012 0.000
|
|
12 H 1.054 0.000 0.000 0.000
|
|
13 H 0.012 0.000 0.000 2.482
|
|
14 H 0.000 0.000 2.482 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 4.0 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 266.9 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_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
|
|
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
|
|
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
|
|
doi.org/10.1002/anie.201708266
|
|
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
|
|
5. 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 ... 570.336 sec (= 9.506 min)
|
|
Startup calculation ... 14.779 sec (= 0.246 min) 2.6 %
|
|
SCF iterations ... 408.119 sec (= 6.802 min) 71.6 %
|
|
Property integrals ... 4.234 sec (= 0.071 min) 0.7 %
|
|
SCF Response ... 138.766 sec (= 2.313 min) 24.3 %
|
|
Property calculations ... 4.437 sec (= 0.074 min) 0.8 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 9 minutes 30 seconds 724 msec
|