2464 lines
100 KiB
Plaintext
2464 lines
100 KiB
Plaintext
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*****************
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* O R C A *
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*****************
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#,
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###
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####
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#####
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######
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########,
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,,################,,,,,
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,,#################################,,
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,,##########################################,,
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,#########################################, ''#####,
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,#############################################,, '####,
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,##################################################,,,,####,
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,###########'''' ''''###############################
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,#####'' ,,,,##########,,,, '''####''' '####
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,##' ,,,,###########################,,, '##
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' ,,###'''' '''############,,,
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,,##'' '''############,,,, ,,,,,,###''
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,#'' '''#######################'''
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' ''''####''''
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,#######, #######, ,#######, ##
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
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## ## ## ,#' ## #' '# #' ,# #
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## ## ####### ## ,######, #####, #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
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'#######' ## ## '#######' #' '# '####' # #
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#########################################################
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# -***- #
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# Department of theory and spectroscopy #
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# #
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# Frank Neese #
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# #
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# Directorship, Architecture, Infrastructure #
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# SHARK, DRIVERS #
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# Core code/Algorithms in most modules #
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# #
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# Max Planck Institute fuer Kohlenforschung #
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# Kaiser Wilhelm Platz 1 #
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# D-45470 Muelheim/Ruhr #
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# Germany #
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# #
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# All rights reserved #
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# -***- #
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#########################################################
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Program Version 6.1.0 - RELEASE -
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(GIT: $679e74b$)
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($2025-06-10 18:02:51 +0200$)
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With contributions from (in alphabetic order):
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[Max-Planck-Institut fuer Kohlenforschung]
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Daniel Aravena : Magnetic Suceptibility
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Dmytro Bykov : pre 5.0 version of the SCF Hessian
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Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Pauline Colinet : FMM embedding
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Dipayan Datta : RHF DLPNO-CCSD density
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Achintya Kumar Dutta : EOM-CC, STEOM-CC
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Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
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Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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Ingolf Harden : AUTO-CI MPn and infrastructure
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Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
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Lee Huntington : MR-EOM, pCC
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
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Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
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Axel Koslowski : Symmetry handling
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Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
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Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Spencer Leger : CASSCF response
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Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
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Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
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Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
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Dimitrios Pantazis : SARC Basis sets
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
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Petra Pikulova : Analytic Raman intensities
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Shashank Vittal Rao : ES-AILFT, MagRelax
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Christoph Reimann : Effective Core Potentials
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Marius Retegan : Local ZFS, SOC
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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Barbara Sandhoefer : DKH picture change effects
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Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
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Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
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Van Anh Tran : RI-MP2 g-tensors
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Willem Van den Heuvel : Paramagnetic NMR
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Zikuan Wang : NOTCH, Electric field optimization
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Frank Wennmohs : Technical directorship and infrastructure
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Hang Xu : AUTO-CI-Response properties
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[FACCTs GmbH]
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Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
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Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
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APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
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DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
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MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
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Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
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[Other institutions]
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V. Asgeirsson : NEB
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Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
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Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
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Martin Brehm : Molecular dynamics
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Ronald Cardenas : ETS/NOCV
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Martina Colucci : COVALED
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Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
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Marvin Friede : D4 for Fr, Ra, Ac-Lr
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
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Waldemar Hujo : DFT-NL
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H. Jonsson : NEB
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Holger Kruse : gCP
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Marcel Mueller : wB97X-3c, vDZP basis set
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Hagen Neugebauer : wr2SCAN, Native XTB
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Gianluca Regni : ADLD/ADEX
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Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
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Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
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We gratefully acknowledge several colleagues who have allowed us to
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interface, adapt or use parts of their codes:
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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Ulf Ekstrom : XCFun DFT Library
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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Frank Weinhold : gennbo (NPA and NBO analysis)
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Simon Mueller : openCOSMO-RS
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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Liviu Ungur et al : ANISO software
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Your calculation uses the libint2 library for the computation of 2-el integrals
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For citations please refer to: http://libint.valeyev.net
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Your ORCA version has been built with support for libXC version: 7.0.0
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For citations please refer to: https://libxc.gitlab.io
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This ORCA versions uses:
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CBLAS interface : Fast vector & matrix operations
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LAPACKE interface : Fast linear algebra routines
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SCALAPACK package : Parallel linear algebra routines
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Shared memory : Shared parallel matrices
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BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
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Core in use : SapphireRapids
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Thu Jul 16 11:50:25 2026
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* Host name: algochem-pc1
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* Process ID: 17490
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* Working dir.: /home/kilian/NMRProject/Vanilla/4-Hydroxybenzaldehyd
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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Information: The global flag for NMR shieldings has been found
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==>> will calculate the shieldings for all atoms in the system
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcSseg-3
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F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
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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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NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
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=> Setting %eprnmr tau = Dobson
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_nmr.inp
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| 1> !TPSS pcSseg-3 autoaux tightscf NMR
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| 2>
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| 3> %PAL NPROCS 10 END
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| 4>
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| 5> *xyzfile 0 1 orca_opt.xyz
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| 6>
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| 7> ****END OF INPUT****
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================================================================================
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****************************
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* 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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C -2.621354 0.072548 -0.130339
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O -3.330573 -0.921822 -0.100239
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C -1.145361 0.063104 -0.059157
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C -0.448733 -1.160426 0.050246
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C 0.942877 -1.177710 0.118213
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C 1.667649 0.037161 0.077968
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O 3.020274 0.078227 0.140731
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C 0.980321 1.265797 -0.031320
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C -0.413100 1.269294 -0.098814
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H -3.071741 1.109373 -0.218711
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H -1.037662 -2.089994 0.079569
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H 1.487884 -2.132916 0.203743
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H 3.359902 -0.833798 0.213294
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H 1.565475 2.196039 -0.060772
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H -0.955859 2.225123 -0.184410
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 C 6.0000 0 12.011 -4.953641 0.137096 -0.246305
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1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189424
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2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111791
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3 C 6.0000 0 12.011 -0.847982 -2.192887 0.094951
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4 C 6.0000 0 12.011 1.781779 -2.225549 0.223390
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5 C 6.0000 0 12.011 3.151400 0.070224 0.147338
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6 O 8.0000 0 15.999 5.707491 0.147828 0.265943
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7 C 6.0000 0 12.011 1.852538 2.392010 -0.059186
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8 C 6.0000 0 12.011 -0.780646 2.398618 -0.186731
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9 H 1.0000 0 1.008 -5.804749 2.096411 -0.413304
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10 H 1.0000 0 1.008 -1.960897 -3.949516 0.150364
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11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018
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12 H 1.0000 0 1.008 6.349295 -1.575650 0.403067
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13 H 1.0000 0 1.008 2.958319 4.149912 -0.114842
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14 H 1.0000 0 1.008 -1.806312 4.204873 -0.348484
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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O 1 0 0 1.221748458915 0.00000000 0.00000000
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C 1 2 0 1.477738610956 124.98914172 0.00000000
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C 3 1 2 1.412191646942 120.13119572 0.12479893
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C 4 3 1 1.393375987250 120.47727515 180.01585862
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C 5 4 3 1.415212230957 119.96328319 0.00000000
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O 6 5 4 1.354702919887 122.41507264 179.98618804
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C 6 5 4 1.412058804379 119.98990316 0.00000000
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C 8 6 5 1.395059049749 119.47935835 0.00000000
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H 1 2 3 1.133871306974 121.03569188 179.99453923
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H 4 3 1 1.100815094371 118.01984343 0.00000000
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H 5 4 3 1.103071399949 120.52930201 179.99614887
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H 7 6 5 0.975910942647 108.81981312 0.00000000
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H 8 6 5 1.099373822948 118.63544087 180.00554260
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H 9 8 6 1.102507634685 119.84440448 180.01110412
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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O 1 0 0 2.308769991890 0.00000000 0.00000000
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C 1 2 0 2.792521272227 124.98914172 0.00000000
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C 3 1 2 2.668655461332 120.13119572 0.12479893
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C 4 3 1 2.633099017485 120.47727515 180.01585862
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C 5 4 3 2.674363537884 119.96328319 0.00000000
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O 6 5 4 2.560017511410 122.41507264 179.98618804
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C 6 5 4 2.668404425268 119.98990316 0.00000000
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C 8 6 5 2.636279544674 119.47935835 0.00000000
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H 1 2 3 2.142706241291 121.03569188 179.99453923
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H 4 3 1 2.080239052447 118.01984343 0.00000000
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H 5 4 3 2.084502852064 120.52930201 179.99614887
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H 7 6 5 1.844204412700 108.81981312 0.00000000
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H 8 6 5 2.077515444174 118.63544087 180.00554260
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H 9 8 6 2.083437490111 119.84440448 180.01110412
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 3 groups of distinct atoms
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Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 2 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
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Atom 0C basis set group => 1
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Atom 1O basis set group => 2
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6O basis set group => 2
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Atom 7C basis set group => 1
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Atom 8C basis set group => 1
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Atom 9H basis set group => 3
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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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 3 groups of distinct atoms
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Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0C basis set group => 1
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Atom 1O basis set group => 2
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6O basis set group => 2
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Atom 7C basis set group => 1
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Atom 8C basis set group => 1
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Atom 9H basis set group => 3
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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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 3 groups of distinct atoms
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Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0C basis set group => 1
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Atom 1O basis set group => 2
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6O basis set group => 2
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Atom 7C basis set group => 1
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Atom 8C basis set group => 1
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Atom 9H basis set group => 3
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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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/JK BASIS SET INFORMATION
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----------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1O basis set group => 2
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6O basis set group => 2
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1O basis set group => 2
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6O basis set group => 2
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
Number of shells ... 246
|
|
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 ... 3774
|
|
# of shells in Aux-J ... 854
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 3774
|
|
# of shells in Aux-JK ... 854
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 3774
|
|
# of shells in Aux-C ... 854
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 246
|
|
=> 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 ... 30381
|
|
Shell pairs after pre-screening ... 24541
|
|
Total number of primitive shell pairs ... 76719
|
|
Primitive shell pairs kept ... 45844
|
|
la=0 lb=0: 2115 shell pairs
|
|
la=1 lb=0: 5478 shell pairs
|
|
la=1 lb=1: 3549 shell pairs
|
|
la=2 lb=0: 2802 shell pairs
|
|
la=2 lb=1: 3612 shell pairs
|
|
la=2 lb=2: 956 shell pairs
|
|
la=3 lb=0: 1381 shell pairs
|
|
la=3 lb=1: 1757 shell pairs
|
|
la=3 lb=2: 894 shell pairs
|
|
la=3 lb=3: 225 shell pairs
|
|
la=4 lb=0: 529 shell pairs
|
|
la=4 lb=1: 680 shell pairs
|
|
la=4 lb=2: 355 shell pairs
|
|
la=4 lb=3: 170 shell pairs
|
|
la=4 lb=4: 38 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 846 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 39.15
|
|
MB left = 4056.85
|
|
MB needed = 10.93
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.985170781959 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 3.597e-06
|
|
Time for diagonalization ... 0.083 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.038 sec
|
|
Total time needed ... 0.125 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 ... 77204
|
|
Total number of batches ... 1213
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5147
|
|
Grids setup in 0.4 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 2.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 70.4 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... TPSS
|
|
Correlation Functional Correlation .... TPSS
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 5.000000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 3774
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 64
|
|
Basis Dimension Dim .... 846
|
|
Nuclear Repulsion ENuc .... 395.9851707820 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 ( 0.1 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.1 sec)
|
|
promolecular density results
|
|
# of electrons = 64.000182465
|
|
EX = -53.820074873
|
|
EC = -2.127395765
|
|
EX+EC = -55.947470638
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.5 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 1.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 66.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -420.8387484143810298 0.00e+00 1.47e-03 4.19e-02 2.65e-01 0.700 2.7
|
|
2 -420.9452455665468733 -1.06e-01 1.04e-03 2.62e-02 8.48e-02 0.700 3.0
|
|
***Turning on AO-DIIS***
|
|
3 -420.9789374115231340 -3.37e-02 6.22e-04 1.46e-02 2.49e-02 0.700 2.5
|
|
4 -421.0015299528319019 -2.26e-02 1.36e-03 3.13e-02 1.51e-02 0.000 2.5
|
|
5 -421.0528914613081497 -5.14e-02 2.45e-04 5.80e-03 6.80e-03 0.000 2.5
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -421.0533900084576544 -4.99e-04 1.22e-04 2.40e-03 1.59e-03 2.5
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -421.0534231314388762 -3.31e-05 1.01e-04 2.50e-03 5.07e-04 3.1
|
|
8 -421.0534001187487547 2.30e-05 2.36e-05 5.30e-04 1.52e-03 2.6
|
|
9 -421.0534314459074494 -3.13e-05 2.12e-05 4.75e-04 1.52e-04 3.0
|
|
10 -421.0534303449329627 1.10e-06 5.40e-06 1.40e-04 2.76e-04 2.9
|
|
11 -421.0534320822760037 -1.74e-06 9.43e-06 2.16e-04 8.41e-05 2.9
|
|
12 -421.0534317456773579 3.37e-07 4.75e-06 1.02e-04 1.87e-04 3.0
|
|
13 -421.0534321876430113 -4.42e-07 2.89e-06 4.76e-05 1.47e-05 2.8
|
|
14 -421.0534321109528264 7.67e-08 1.52e-06 2.51e-05 2.41e-05 2.7
|
|
15 -421.0534321958793953 -8.49e-08 1.28e-06 2.47e-05 4.14e-06 2.6
|
|
16 -421.0534322518176396 -5.59e-08 1.22e-06 3.32e-05 5.55e-06 2.4
|
|
17 -421.0534322290914133 2.27e-08 1.69e-06 3.96e-05 9.77e-07 2.4
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 17 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -421.05343219826329 Eh -11457.44638 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 395.98517078195948 Eh 10775.30430 eV
|
|
Electronic Energy : -817.03860298022278 Eh -22232.75068 eV
|
|
One Electron Energy: -1355.84349842227198 Eh -36894.37727 eV
|
|
Two Electron Energy: 538.80489544204920 Eh 14661.62659 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -840.17474724644080 Eh -22862.31717 eV
|
|
Kinetic Energy : 419.12131504817745 Eh 11404.87079 eV
|
|
Virial Ratio : 2.00460992338188
|
|
|
|
DFT components:
|
|
N(Alpha) : 31.999999545681 electrons
|
|
N(Beta) : 31.999999545681 electrons
|
|
N(Total) : 63.999999091361 electrons
|
|
E(X) : -55.302176921752 Eh
|
|
E(C) : -2.139284928850 Eh
|
|
E(XC) : -57.441461850601 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -2.2726e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.9576e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.6855e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.5871e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 9.7680e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 5.1300e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.943545 -515.4801
|
|
1 2.0000 -18.873038 -513.5615
|
|
2 2.0000 -10.079245 -274.2702
|
|
3 2.0000 -10.069948 -274.0172
|
|
4 2.0000 -10.020561 -272.6733
|
|
5 2.0000 -10.017302 -272.5847
|
|
6 2.0000 -10.016831 -272.5718
|
|
7 2.0000 -10.011921 -272.4382
|
|
8 2.0000 -10.007672 -272.3226
|
|
9 2.0000 -1.023748 -27.8576
|
|
10 2.0000 -0.965738 -26.2791
|
|
11 2.0000 -0.809490 -22.0273
|
|
12 2.0000 -0.713567 -19.4171
|
|
13 2.0000 -0.712693 -19.3934
|
|
14 2.0000 -0.608646 -16.5621
|
|
15 2.0000 -0.590974 -16.0812
|
|
16 2.0000 -0.532526 -14.4908
|
|
17 2.0000 -0.519474 -14.1356
|
|
18 2.0000 -0.470952 -12.8152
|
|
19 2.0000 -0.435043 -11.8381
|
|
20 2.0000 -0.412375 -11.2213
|
|
21 2.0000 -0.400524 -10.8988
|
|
22 2.0000 -0.396715 -10.7952
|
|
23 2.0000 -0.394899 -10.7457
|
|
24 2.0000 -0.365024 -9.9328
|
|
25 2.0000 -0.361207 -9.8290
|
|
26 2.0000 -0.353422 -9.6171
|
|
27 2.0000 -0.318921 -8.6783
|
|
28 2.0000 -0.312110 -8.4929
|
|
29 2.0000 -0.252414 -6.8685
|
|
30 2.0000 -0.222864 -6.0644
|
|
31 2.0000 -0.216176 -5.8824
|
|
32 0.0000 -0.091932 -2.5016
|
|
33 0.0000 -0.058704 -1.5974
|
|
34 0.0000 -0.026373 -0.7177
|
|
35 0.0000 -0.004419 -0.1202
|
|
36 0.0000 0.001723 0.0469
|
|
37 0.0000 0.014000 0.3810
|
|
38 0.0000 0.026529 0.7219
|
|
39 0.0000 0.037910 1.0316
|
|
40 0.0000 0.053270 1.4496
|
|
41 0.0000 0.057068 1.5529
|
|
42 0.0000 0.064067 1.7434
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : 0.253483
|
|
1 O : -0.392905
|
|
2 C : -0.067905
|
|
3 C : -0.059097
|
|
4 C : -0.199461
|
|
5 C : 0.276579
|
|
6 O : -0.318303
|
|
7 C : -0.226976
|
|
8 C : -0.049641
|
|
9 H : 0.041384
|
|
10 H : 0.146808
|
|
11 H : 0.088621
|
|
12 H : 0.266734
|
|
13 H : 0.134958
|
|
14 H : 0.105722
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.147342 s : 3.147342
|
|
pz : 0.736659 p : 2.435425
|
|
px : 0.846632
|
|
py : 0.852134
|
|
dz2 : 0.009718 d : 0.152633
|
|
dxz : 0.028663
|
|
dyz : 0.017339
|
|
dx2y2 : 0.054112
|
|
dxy : 0.042800
|
|
f0 : 0.001029 f : 0.010003
|
|
f+1 : 0.000540
|
|
f-1 : 0.000546
|
|
f+2 : 0.000826
|
|
f-2 : 0.001731
|
|
f+3 : 0.001653
|
|
f-3 : 0.003678
|
|
g0 : 0.000025 g : 0.001115
|
|
g+1 : 0.000065
|
|
g-1 : 0.000094
|
|
g+2 : 0.000072
|
|
g-2 : 0.000071
|
|
g+3 : 0.000156
|
|
g-3 : 0.000013
|
|
g+4 : 0.000291
|
|
g-4 : 0.000330
|
|
|
|
1 O s : 3.772886 s : 3.772886
|
|
pz : 1.334454 p : 4.571252
|
|
px : 1.695207
|
|
py : 1.541592
|
|
dz2 : 0.004957 d : 0.044125
|
|
dxz : 0.005691
|
|
dyz : 0.009739
|
|
dx2y2 : 0.009563
|
|
dxy : 0.014174
|
|
f0 : 0.000331 f : 0.004259
|
|
f+1 : 0.000277
|
|
f-1 : 0.000465
|
|
f+2 : 0.000086
|
|
f-2 : 0.000731
|
|
f+3 : 0.001334
|
|
f-3 : 0.001036
|
|
g0 : 0.000025 g : 0.000384
|
|
g+1 : 0.000022
|
|
g-1 : 0.000042
|
|
g+2 : 0.000013
|
|
g-2 : 0.000052
|
|
g+3 : 0.000048
|
|
g-3 : 0.000005
|
|
g+4 : 0.000095
|
|
g-4 : 0.000081
|
|
|
|
2 C s : 3.338754 s : 3.338754
|
|
pz : 0.993913 p : 2.644991
|
|
px : 0.818902
|
|
py : 0.832176
|
|
dz2 : 0.004773 d : 0.072520
|
|
dxz : 0.015392
|
|
dyz : 0.024883
|
|
dx2y2 : 0.021149
|
|
dxy : 0.006324
|
|
f0 : 0.001709 f : 0.010954
|
|
f+1 : 0.000863
|
|
f-1 : 0.000873
|
|
f+2 : 0.000510
|
|
f-2 : 0.001097
|
|
f+3 : 0.002201
|
|
f-3 : 0.003701
|
|
g0 : 0.000025 g : 0.000685
|
|
g+1 : 0.000033
|
|
g-1 : 0.000045
|
|
g+2 : 0.000038
|
|
g-2 : 0.000045
|
|
g+3 : 0.000130
|
|
g-3 : 0.000004
|
|
g+4 : 0.000191
|
|
g-4 : 0.000176
|
|
|
|
3 C s : 3.206173 s : 3.206173
|
|
pz : 0.890875 p : 2.755947
|
|
px : 0.895426
|
|
py : 0.969646
|
|
dz2 : 0.005520 d : 0.087326
|
|
dxz : 0.023570
|
|
dyz : 0.011735
|
|
dx2y2 : 0.010256
|
|
dxy : 0.036245
|
|
f0 : 0.001117 f : 0.009052
|
|
f+1 : 0.000815
|
|
f-1 : 0.000976
|
|
f+2 : 0.001063
|
|
f-2 : 0.000604
|
|
f+3 : 0.001573
|
|
f-3 : 0.002905
|
|
g0 : 0.000022 g : 0.000599
|
|
g+1 : 0.000048
|
|
g-1 : 0.000029
|
|
g+2 : 0.000043
|
|
g-2 : 0.000038
|
|
g+3 : 0.000095
|
|
g-3 : 0.000003
|
|
g+4 : 0.000156
|
|
g-4 : 0.000165
|
|
|
|
4 C s : 3.239395 s : 3.239395
|
|
pz : 1.009391 p : 2.885975
|
|
px : 0.913459
|
|
py : 0.963125
|
|
dz2 : 0.007030 d : 0.064748
|
|
dxz : 0.016496
|
|
dyz : 0.008566
|
|
dx2y2 : 0.005789
|
|
dxy : 0.026867
|
|
f0 : 0.001332 f : 0.008756
|
|
f+1 : 0.000938
|
|
f-1 : 0.000969
|
|
f+2 : 0.000924
|
|
f-2 : 0.000584
|
|
f+3 : 0.001632
|
|
f-3 : 0.002376
|
|
g0 : 0.000021 g : 0.000587
|
|
g+1 : 0.000043
|
|
g-1 : 0.000030
|
|
g+2 : 0.000040
|
|
g-2 : 0.000036
|
|
g+3 : 0.000100
|
|
g-3 : 0.000002
|
|
g+4 : 0.000153
|
|
g-4 : 0.000162
|
|
|
|
5 C s : 3.174379 s : 3.174379
|
|
pz : 0.906512 p : 2.384049
|
|
px : 0.651209
|
|
py : 0.826328
|
|
dz2 : 0.007987 d : 0.149627
|
|
dxz : 0.045816
|
|
dyz : 0.024513
|
|
dx2y2 : 0.040970
|
|
dxy : 0.030341
|
|
f0 : 0.002086 f : 0.014370
|
|
f+1 : 0.000899
|
|
f-1 : 0.000907
|
|
f+2 : 0.002389
|
|
f-2 : 0.001010
|
|
f+3 : 0.001784
|
|
f-3 : 0.005294
|
|
g0 : 0.000034 g : 0.000996
|
|
g+1 : 0.000144
|
|
g-1 : 0.000046
|
|
g+2 : 0.000058
|
|
g-2 : 0.000060
|
|
g+3 : 0.000153
|
|
g-3 : 0.000004
|
|
g+4 : 0.000253
|
|
g-4 : 0.000245
|
|
|
|
6 O s : 3.713274 s : 3.713274
|
|
pz : 1.760452 p : 4.565357
|
|
px : 1.325873
|
|
py : 1.479033
|
|
dz2 : 0.004309 d : 0.036273
|
|
dxz : 0.009623
|
|
dyz : 0.001847
|
|
dx2y2 : 0.011474
|
|
dxy : 0.009020
|
|
f0 : 0.000429 f : 0.003114
|
|
f+1 : 0.000617
|
|
f-1 : 0.000315
|
|
f+2 : 0.000359
|
|
f-2 : 0.000037
|
|
f+3 : 0.000856
|
|
f-3 : 0.000502
|
|
g0 : 0.000021 g : 0.000285
|
|
g+1 : 0.000029
|
|
g-1 : 0.000004
|
|
g+2 : 0.000045
|
|
g-2 : 0.000009
|
|
g+3 : 0.000028
|
|
g-3 : 0.000002
|
|
g+4 : 0.000072
|
|
g-4 : 0.000076
|
|
|
|
7 C s : 3.220683 s : 3.220683
|
|
pz : 0.996139 p : 2.917860
|
|
px : 0.946862
|
|
py : 0.974858
|
|
dz2 : 0.005277 d : 0.079077
|
|
dxz : 0.018809
|
|
dyz : 0.010689
|
|
dx2y2 : 0.009883
|
|
dxy : 0.034418
|
|
f0 : 0.001269 f : 0.008762
|
|
f+1 : 0.000993
|
|
f-1 : 0.001068
|
|
f+2 : 0.000924
|
|
f-2 : 0.000554
|
|
f+3 : 0.001585
|
|
f-3 : 0.002369
|
|
g0 : 0.000021 g : 0.000596
|
|
g+1 : 0.000041
|
|
g-1 : 0.000028
|
|
g+2 : 0.000043
|
|
g-2 : 0.000041
|
|
g+3 : 0.000099
|
|
g-3 : 0.000004
|
|
g+4 : 0.000158
|
|
g-4 : 0.000161
|
|
|
|
8 C s : 3.185841 s : 3.185841
|
|
pz : 0.910822 p : 2.768748
|
|
px : 0.900811
|
|
py : 0.957115
|
|
dz2 : 0.004632 d : 0.085558
|
|
dxz : 0.023235
|
|
dyz : 0.011498
|
|
dx2y2 : 0.013246
|
|
dxy : 0.032947
|
|
f0 : 0.001174 f : 0.008906
|
|
f+1 : 0.000809
|
|
f-1 : 0.000933
|
|
f+2 : 0.001000
|
|
f-2 : 0.000661
|
|
f+3 : 0.001587
|
|
f-3 : 0.002743
|
|
g0 : 0.000021 g : 0.000589
|
|
g+1 : 0.000051
|
|
g-1 : 0.000031
|
|
g+2 : 0.000041
|
|
g-2 : 0.000035
|
|
g+3 : 0.000095
|
|
g-3 : 0.000001
|
|
g+4 : 0.000147
|
|
g-4 : 0.000166
|
|
|
|
9 H s : 0.920206 s : 0.920206
|
|
pz : 0.009143 p : 0.034450
|
|
px : 0.011353
|
|
py : 0.013954
|
|
dz2 : 0.000407 d : 0.003899
|
|
dxz : 0.000249
|
|
dyz : 0.000965
|
|
dx2y2 : 0.000788
|
|
dxy : 0.001491
|
|
f0 : 0.000002 f : 0.000061
|
|
f+1 : 0.000004
|
|
f-1 : 0.000017
|
|
f+2 : 0.000001
|
|
f-2 : 0.000001
|
|
f+3 : 0.000040
|
|
f-3 : -0.000003
|
|
|
|
10 H s : 0.799672 s : 0.799672
|
|
pz : 0.014173 p : 0.048229
|
|
px : 0.018100
|
|
py : 0.015956
|
|
dz2 : 0.000656 d : 0.005209
|
|
dxz : 0.000427
|
|
dyz : 0.000840
|
|
dx2y2 : 0.001656
|
|
dxy : 0.001630
|
|
f0 : -0.000000 f : 0.000082
|
|
f+1 : 0.000010
|
|
f-1 : 0.000024
|
|
f+2 : 0.000000
|
|
f-2 : -0.000001
|
|
f+3 : 0.000055
|
|
f-3 : -0.000007
|
|
|
|
11 H s : 0.857930 s : 0.857930
|
|
pz : 0.018544 p : 0.048167
|
|
px : 0.012412
|
|
py : 0.017211
|
|
dz2 : 0.000687 d : 0.005199
|
|
dxz : 0.000335
|
|
dyz : 0.001039
|
|
dx2y2 : 0.001651
|
|
dxy : 0.001487
|
|
f0 : 0.000002 f : 0.000083
|
|
f+1 : 0.000007
|
|
f-1 : 0.000025
|
|
f+2 : 0.000000
|
|
f-2 : 0.000001
|
|
f+3 : 0.000053
|
|
f-3 : -0.000005
|
|
|
|
12 H s : 0.633895 s : 0.633895
|
|
pz : 0.037620 p : 0.089404
|
|
px : 0.020887
|
|
py : 0.030897
|
|
dz2 : 0.000569 d : 0.009635
|
|
dxz : 0.000808
|
|
dyz : 0.003607
|
|
dx2y2 : 0.003046
|
|
dxy : 0.001605
|
|
f0 : 0.000032 f : 0.000331
|
|
f+1 : 0.000016
|
|
f-1 : 0.000066
|
|
f+2 : 0.000024
|
|
f-2 : 0.000025
|
|
f+3 : 0.000110
|
|
f-3 : 0.000059
|
|
|
|
13 H s : 0.814273 s : 0.814273
|
|
pz : 0.016427 p : 0.045624
|
|
px : 0.011525
|
|
py : 0.017672
|
|
dz2 : 0.000680 d : 0.005063
|
|
dxz : 0.000418
|
|
dyz : 0.000886
|
|
dx2y2 : 0.001592
|
|
dxy : 0.001487
|
|
f0 : 0.000001 f : 0.000082
|
|
f+1 : 0.000010
|
|
f-1 : 0.000025
|
|
f+2 : 0.000000
|
|
f-2 : -0.000001
|
|
f+3 : 0.000054
|
|
f-3 : -0.000006
|
|
|
|
14 H s : 0.840659 s : 0.840659
|
|
pz : 0.016297 p : 0.048348
|
|
px : 0.014910
|
|
py : 0.017141
|
|
dz2 : 0.000659 d : 0.005190
|
|
dxz : 0.000338
|
|
dyz : 0.000960
|
|
dx2y2 : 0.001658
|
|
dxy : 0.001575
|
|
f0 : 0.000002 f : 0.000082
|
|
f+1 : 0.000008
|
|
f-1 : 0.000025
|
|
f+2 : 0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000055
|
|
f-3 : -0.000007
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : -0.241130
|
|
1 O : 0.252865
|
|
2 C : -0.117203
|
|
3 C : 0.111418
|
|
4 C : 0.095699
|
|
5 C : -0.246273
|
|
6 O : 0.603450
|
|
7 C : 0.102724
|
|
8 C : 0.099247
|
|
9 H : -0.073858
|
|
10 H : -0.060617
|
|
11 H : -0.073860
|
|
12 H : -0.320681
|
|
13 H : -0.067281
|
|
14 H : -0.064501
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.590807 s : 2.590807
|
|
pz : 0.656190 p : 2.630586
|
|
px : 0.983472
|
|
py : 0.990923
|
|
dz2 : 0.069107 d : 0.884793
|
|
dxz : 0.114209
|
|
dyz : 0.066238
|
|
dx2y2 : 0.359488
|
|
dxy : 0.275750
|
|
f0 : 0.006467 f : 0.123929
|
|
f+1 : 0.007445
|
|
f-1 : 0.010191
|
|
f+2 : 0.007735
|
|
f-2 : 0.015937
|
|
f+3 : 0.026805
|
|
f-3 : 0.049348
|
|
g0 : 0.000443 g : 0.011015
|
|
g+1 : 0.000878
|
|
g-1 : 0.001238
|
|
g+2 : 0.001172
|
|
g-2 : 0.001296
|
|
g+3 : 0.000780
|
|
g-3 : 0.000096
|
|
g+4 : 0.002193
|
|
g-4 : 0.002919
|
|
|
|
1 O s : 3.254443 s : 3.254443
|
|
pz : 1.225492 p : 4.317822
|
|
px : 1.562413
|
|
py : 1.529917
|
|
dz2 : 0.015645 d : 0.154455
|
|
dxz : 0.010175
|
|
dyz : 0.017079
|
|
dx2y2 : 0.061984
|
|
dxy : 0.049572
|
|
f0 : 0.001207 f : 0.018590
|
|
f+1 : 0.001237
|
|
f-1 : 0.001813
|
|
f+2 : 0.000201
|
|
f-2 : 0.002030
|
|
f+3 : 0.004753
|
|
f-3 : 0.007349
|
|
g0 : 0.000092 g : 0.001824
|
|
g+1 : 0.000072
|
|
g-1 : 0.000126
|
|
g+2 : 0.000100
|
|
g-2 : 0.000200
|
|
g+3 : 0.000136
|
|
g-3 : 0.000024
|
|
g+4 : 0.000519
|
|
g-4 : 0.000554
|
|
|
|
2 C s : 2.555741 s : 2.555741
|
|
pz : 0.819529 p : 2.814506
|
|
px : 0.990083
|
|
py : 1.004895
|
|
dz2 : 0.061606 d : 0.673546
|
|
dxz : 0.066372
|
|
dyz : 0.098442
|
|
dx2y2 : 0.239543
|
|
dxy : 0.207582
|
|
f0 : 0.004573 f : 0.070065
|
|
f+1 : 0.005098
|
|
f-1 : 0.004877
|
|
f+2 : 0.004758
|
|
f-2 : 0.009340
|
|
f+3 : 0.012509
|
|
f-3 : 0.028912
|
|
g0 : 0.000132 g : 0.003344
|
|
g+1 : 0.000255
|
|
g-1 : 0.000397
|
|
g+2 : 0.000400
|
|
g-2 : 0.000412
|
|
g+3 : 0.000273
|
|
g-3 : 0.000034
|
|
g+4 : 0.000775
|
|
g-4 : 0.000665
|
|
|
|
3 C s : 2.549271 s : 2.549271
|
|
pz : 0.737968 p : 2.728120
|
|
px : 1.002876
|
|
py : 0.987276
|
|
dz2 : 0.046556 d : 0.550676
|
|
dxz : 0.091383
|
|
dyz : 0.045110
|
|
dx2y2 : 0.163000
|
|
dxy : 0.204627
|
|
f0 : 0.002671 f : 0.057552
|
|
f+1 : 0.004699
|
|
f-1 : 0.004426
|
|
f+2 : 0.008687
|
|
f-2 : 0.004682
|
|
f+3 : 0.011832
|
|
f-3 : 0.020555
|
|
g0 : 0.000143 g : 0.002962
|
|
g+1 : 0.000427
|
|
g-1 : 0.000243
|
|
g+2 : 0.000389
|
|
g-2 : 0.000442
|
|
g+3 : 0.000148
|
|
g-3 : 0.000024
|
|
g+4 : 0.000529
|
|
g-4 : 0.000616
|
|
|
|
4 C s : 2.550895 s : 2.550895
|
|
pz : 0.816337 p : 2.777186
|
|
px : 0.995771
|
|
py : 0.965078
|
|
dz2 : 0.046504 d : 0.518034
|
|
dxz : 0.074779
|
|
dyz : 0.039810
|
|
dx2y2 : 0.153589
|
|
dxy : 0.203352
|
|
f0 : 0.002895 f : 0.055266
|
|
f+1 : 0.004742
|
|
f-1 : 0.004562
|
|
f+2 : 0.007257
|
|
f-2 : 0.004576
|
|
f+3 : 0.011913
|
|
f-3 : 0.019321
|
|
g0 : 0.000132 g : 0.002920
|
|
g+1 : 0.000365
|
|
g-1 : 0.000244
|
|
g+2 : 0.000374
|
|
g-2 : 0.000461
|
|
g+3 : 0.000160
|
|
g-3 : 0.000028
|
|
g+4 : 0.000456
|
|
g-4 : 0.000701
|
|
|
|
5 C s : 2.547924 s : 2.547924
|
|
pz : 0.766608 p : 2.650372
|
|
px : 0.848111
|
|
py : 1.035653
|
|
dz2 : 0.075377 d : 0.912348
|
|
dxz : 0.175860
|
|
dyz : 0.105255
|
|
dx2y2 : 0.285984
|
|
dxy : 0.269874
|
|
f0 : 0.007615 f : 0.127683
|
|
f+1 : 0.011739
|
|
f-1 : 0.005282
|
|
f+2 : 0.023239
|
|
f-2 : 0.009587
|
|
f+3 : 0.022678
|
|
f-3 : 0.047543
|
|
g0 : 0.000368 g : 0.007944
|
|
g+1 : 0.001585
|
|
g-1 : 0.000414
|
|
g+2 : 0.001100
|
|
g-2 : 0.000646
|
|
g+3 : 0.000670
|
|
g-3 : 0.000044
|
|
g+4 : 0.001612
|
|
g-4 : 0.001505
|
|
|
|
6 O s : 3.009010 s : 3.009010
|
|
pz : 1.490539 p : 4.172420
|
|
px : 1.290132
|
|
py : 1.391750
|
|
dz2 : 0.020779 d : 0.193241
|
|
dxz : 0.042669
|
|
dyz : 0.001811
|
|
dx2y2 : 0.058918
|
|
dxy : 0.069064
|
|
f0 : 0.002022 f : 0.020478
|
|
f+1 : 0.001722
|
|
f-1 : 0.001323
|
|
f+2 : 0.002805
|
|
f-2 : 0.000307
|
|
f+3 : 0.004843
|
|
f-3 : 0.007456
|
|
g0 : 0.000077 g : 0.001400
|
|
g+1 : 0.000200
|
|
g-1 : 0.000073
|
|
g+2 : 0.000204
|
|
g-2 : 0.000146
|
|
g+3 : 0.000215
|
|
g-3 : 0.000025
|
|
g+4 : 0.000045
|
|
g-4 : 0.000415
|
|
|
|
7 C s : 2.550667 s : 2.550667
|
|
pz : 0.806056 p : 2.773833
|
|
px : 0.997329
|
|
py : 0.970448
|
|
dz2 : 0.046818 d : 0.514637
|
|
dxz : 0.073075
|
|
dyz : 0.040515
|
|
dx2y2 : 0.153043
|
|
dxy : 0.201185
|
|
f0 : 0.002875 f : 0.055195
|
|
f+1 : 0.004762
|
|
f-1 : 0.004638
|
|
f+2 : 0.007456
|
|
f-2 : 0.004306
|
|
f+3 : 0.011972
|
|
f-3 : 0.019185
|
|
g0 : 0.000143 g : 0.002945
|
|
g+1 : 0.000354
|
|
g-1 : 0.000238
|
|
g+2 : 0.000373
|
|
g-2 : 0.000467
|
|
g+3 : 0.000166
|
|
g-3 : 0.000036
|
|
g+4 : 0.000509
|
|
g-4 : 0.000658
|
|
|
|
8 C s : 2.549581 s : 2.549581
|
|
pz : 0.749007 p : 2.736188
|
|
px : 1.003968
|
|
py : 0.983212
|
|
dz2 : 0.045096 d : 0.554575
|
|
dxz : 0.096717
|
|
dyz : 0.044079
|
|
dx2y2 : 0.165905
|
|
dxy : 0.202777
|
|
f0 : 0.002699 f : 0.057460
|
|
f+1 : 0.004644
|
|
f-1 : 0.004342
|
|
f+2 : 0.008359
|
|
f-2 : 0.004985
|
|
f+3 : 0.011778
|
|
f-3 : 0.020653
|
|
g0 : 0.000127 g : 0.002949
|
|
g+1 : 0.000441
|
|
g-1 : 0.000255
|
|
g+2 : 0.000397
|
|
g-2 : 0.000429
|
|
g+3 : 0.000147
|
|
g-3 : 0.000012
|
|
g+4 : 0.000464
|
|
g-4 : 0.000677
|
|
|
|
9 H s : 0.806031 s : 0.806031
|
|
pz : 0.039071 p : 0.211585
|
|
px : 0.055299
|
|
py : 0.117214
|
|
dz2 : 0.005736 d : 0.054830
|
|
dxz : 0.002067
|
|
dyz : 0.011758
|
|
dx2y2 : 0.017184
|
|
dxy : 0.018085
|
|
f0 : 0.000124 f : 0.001412
|
|
f+1 : 0.000053
|
|
f-1 : 0.000172
|
|
f+2 : 0.000140
|
|
f-2 : 0.000105
|
|
f+3 : 0.000378
|
|
f-3 : 0.000442
|
|
|
|
10 H s : 0.762909 s : 0.762909
|
|
pz : 0.056484 p : 0.233211
|
|
px : 0.077635
|
|
py : 0.099092
|
|
dz2 : 0.005633 d : 0.062813
|
|
dxz : 0.005510
|
|
dyz : 0.012531
|
|
dx2y2 : 0.021369
|
|
dxy : 0.017770
|
|
f0 : 0.000182 f : 0.001685
|
|
f+1 : 0.000085
|
|
f-1 : 0.000158
|
|
f+2 : 0.000064
|
|
f-2 : 0.000262
|
|
f+3 : 0.000371
|
|
f-3 : 0.000563
|
|
|
|
11 H s : 0.774025 s : 0.774025
|
|
pz : 0.068458 p : 0.234329
|
|
px : 0.065834
|
|
py : 0.100036
|
|
dz2 : 0.005715 d : 0.063807
|
|
dxz : 0.005046
|
|
dyz : 0.015096
|
|
dx2y2 : 0.020256
|
|
dxy : 0.017693
|
|
f0 : 0.000202 f : 0.001699
|
|
f+1 : 0.000075
|
|
f-1 : 0.000166
|
|
f+2 : 0.000101
|
|
f-2 : 0.000266
|
|
f+3 : 0.000344
|
|
f-3 : 0.000545
|
|
|
|
12 H s : 0.647133 s : 0.647133
|
|
pz : 0.131111 p : 0.475259
|
|
px : 0.103492
|
|
py : 0.240656
|
|
dz2 : 0.016872 d : 0.187601
|
|
dxz : 0.008496
|
|
dyz : 0.056209
|
|
dx2y2 : 0.060306
|
|
dxy : 0.045719
|
|
f0 : 0.001443 f : 0.010688
|
|
f+1 : 0.000334
|
|
f-1 : 0.001221
|
|
f+2 : 0.001399
|
|
f-2 : 0.001123
|
|
f+3 : 0.002126
|
|
f-3 : 0.003041
|
|
|
|
13 H s : 0.770961 s : 0.770961
|
|
pz : 0.065354 p : 0.230703
|
|
px : 0.067864
|
|
py : 0.097484
|
|
dz2 : 0.005562 d : 0.063897
|
|
dxz : 0.005913
|
|
dyz : 0.014098
|
|
dx2y2 : 0.020774
|
|
dxy : 0.017550
|
|
f0 : 0.000207 f : 0.001721
|
|
f+1 : 0.000081
|
|
f-1 : 0.000156
|
|
f+2 : 0.000072
|
|
f-2 : 0.000293
|
|
f+3 : 0.000358
|
|
f-3 : 0.000554
|
|
|
|
14 H s : 0.769947 s : 0.769947
|
|
pz : 0.060922 p : 0.230443
|
|
px : 0.068240
|
|
py : 0.101281
|
|
dz2 : 0.005705 d : 0.062437
|
|
dxz : 0.004620
|
|
dyz : 0.013540
|
|
dx2y2 : 0.020696
|
|
dxy : 0.017877
|
|
f0 : 0.000180 f : 0.001674
|
|
f+1 : 0.000077
|
|
f-1 : 0.000167
|
|
f+2 : 0.000093
|
|
f-2 : 0.000240
|
|
f+3 : 0.000357
|
|
f-3 : 0.000561
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 C 5.7465 6.0000 0.2535 3.9934 3.9934 -0.0000
|
|
1 O 8.3929 8.0000 -0.3929 2.1100 2.1100 -0.0000
|
|
2 C 6.0679 6.0000 -0.0679 3.6100 3.6100 -0.0000
|
|
3 C 6.0591 6.0000 -0.0591 3.8313 3.8313 -0.0000
|
|
4 C 6.1995 6.0000 -0.1995 3.9253 3.9253 0.0000
|
|
5 C 5.7234 6.0000 0.2766 3.8260 3.8260 -0.0000
|
|
6 O 8.3183 8.0000 -0.3183 2.1550 2.1550 -0.0000
|
|
7 C 6.2270 6.0000 -0.2270 3.9034 3.9034 -0.0000
|
|
8 C 6.0496 6.0000 -0.0496 3.8769 3.8769 -0.0000
|
|
9 H 0.9586 1.0000 0.0414 1.0052 1.0052 -0.0000
|
|
10 H 0.8532 1.0000 0.1468 1.0011 1.0011 -0.0000
|
|
11 H 0.9114 1.0000 0.0886 1.0364 1.0364 0.0000
|
|
12 H 0.7333 1.0000 0.2667 1.0144 1.0144 -0.0000
|
|
13 H 0.8650 1.0000 0.1350 1.0294 1.0294 -0.0000
|
|
14 H 0.8943 1.0000 0.1057 1.0282 1.0282 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-O ) : 1.9663 B( 0-C , 2-C ) : 0.9959 B( 0-C , 9-H ) : 0.9839
|
|
B( 2-C , 3-C ) : 1.2574 B( 2-C , 8-C ) : 1.2671 B( 3-C , 4-C ) : 1.4370
|
|
B( 3-C , 10-H ) : 1.0058 B( 4-C , 5-C ) : 1.3262 B( 4-C , 11-H ) : 1.0240
|
|
B( 5-C , 6-O ) : 1.0977 B( 5-C , 7-C ) : 1.3037 B( 6-O , 12-H ) : 0.9593
|
|
B( 7-C , 8-C ) : 1.4388 B( 7-C , 13-H ) : 1.0202 B( 8-C , 14-H ) : 1.0198
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 49 sec
|
|
|
|
Total time .... 49.408 sec
|
|
Sum of individual times .... 47.267 sec ( 95.7%)
|
|
|
|
SCF preparation .... 0.601 sec ( 1.2%)
|
|
Fock matrix formation .... 41.733 sec ( 84.5%)
|
|
Startup .... 0.085 sec ( 0.2% of F)
|
|
Split-RI-J .... 26.775 sec ( 64.2% of F)
|
|
XC integration .... 16.494 sec ( 39.5% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 1.344 sec ( 8.2% of XC)
|
|
Density eval. .... 5.458 sec ( 33.1% of XC)
|
|
XC-Functional eval. .... 0.128 sec ( 0.8% of XC)
|
|
XC-Potential eval. .... 8.378 sec ( 50.8% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.409 sec ( 0.8%)
|
|
Total Energy calculation .... 0.163 sec ( 0.3%)
|
|
Population analysis .... 0.223 sec ( 0.5%)
|
|
Orbital Transformation .... 0.469 sec ( 0.9%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.564 sec ( 3.2%)
|
|
SOSCF solution .... 2.103 sec ( 4.3%)
|
|
Finished LeanSCF after 49.5 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 83.1 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
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 ... YES
|
|
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 ... NO ( 0 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... NO ( 0 nuclei)
|
|
Geometric perturbations ... NO ( 15 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.2487, -0.1327, -0.0031)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
|
|
|
|
Calculating integrals ... GIAO Right Hand Sides
|
|
-> RI used in SCF. Same chosen for GIAO calculation.
|
|
One-electron GIAO integrals (SHARK) ... done ( 0.2 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 14.5 sec)
|
|
DFT XC-terms ... done ( 24.9 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 32 NV= 814
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.2 sec)
|
|
Recalculating density on grid ... done ( 0.6 sec)
|
|
Calculating the xc-kernel ... done ( 0.0 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 4.8 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 45.6 sec)
|
|
|
|
|
|
Property integrals calculated in 45.7 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 174.8 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -421.053432198263
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... YES
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.248659 -0.132732 -0.003071
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 45 perturbations)
|
|
Nucleus-orbit perturbations ... NO ( 0 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 3
|
|
Total number of triplet perturbations ... 0
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 846
|
|
Dimension of the CPSCF-problem ... 26048
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 3
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 1.1515e-01 ( 1.1 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 1.7370e-03 ( 1.5 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 2.6213e-05 ( 1.5 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 4.1 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 104.3 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric properties:
|
|
Dipole moment ... YES
|
|
Quadrupole moment ... NO
|
|
Static polarizability (Dipole/Dipole) ... NO
|
|
Static polarizability (Dipole/Quad.) ... NO
|
|
Static polarizability (Quad./Quad.) ... NO
|
|
Static polarizability (Velocity) ... NO
|
|
Static hyperpolarizability ... NO
|
|
|
|
Atomic electric properties:
|
|
Dipole moment ... NO
|
|
Quadrupole moment ... NO
|
|
Static polarizability ... NO
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.248659 -0.132732 -0.003071
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... YES ( 15 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 : -421.0534321982632946 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.560666831 -0.669992539 0.016999709
|
|
Nuclear contribution : 2.004661789 0.829513128 0.040484010
|
|
-----------------------------------------
|
|
Total Dipole Moment : 1.443994958 0.159520589 0.057483719
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.453916310
|
|
Magnitude (Debye) : 3.695561568
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.167043 0.032855 0.027455
|
|
Rotational constants in MHz : 5007.827747 984.956392 823.072067
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -1.453915 0.001105 -0.001708
|
|
x,y,z [Debye]: -3.695558 0.002808 -0.004342
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.4 sec)
|
|
-------------------
|
|
CHEMICAL SHIELDINGS (ppm)
|
|
-------------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Basis : AO
|
|
--------------
|
|
Nucleus 0C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
261.758 8.235 1.898
|
|
7.208 253.570 -2.392
|
|
1.958 -2.306 211.285
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-315.024 32.055 -10.455
|
|
37.813 -306.673 12.647
|
|
-10.859 12.365 -140.328
|
|
|
|
Total shielding tensor (ppm):
|
|
-53.266 40.290 -8.558
|
|
45.022 -53.104 10.255
|
|
-8.901 10.058 70.957
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 265.206 211.043 250.364 iso= 242.204
|
|
sPSO -275.790 -139.011 -347.225 iso= -254.009
|
|
--------------- --------------- ---------------
|
|
Total -10.584 72.032 -96.861 iso= -11.804
|
|
|
|
Orientation:
|
|
X 0.6919960 0.0467723 -0.7203845
|
|
Y 0.7217669 -0.0640834 0.6891632
|
|
Z -0.0139310 -0.9968479 -0.0781042
|
|
|
|
--------------
|
|
Nucleus 1O :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
409.221 9.116 0.672
|
|
14.564 412.729 -1.227
|
|
0.351 -1.479 382.898
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-968.378 -271.289 -27.902
|
|
-210.153 -1047.876 56.243
|
|
-31.342 54.034 -23.251
|
|
|
|
Total shielding tensor (ppm):
|
|
-559.157 -262.173 -27.230
|
|
-195.589 -635.147 55.017
|
|
-30.991 52.556 359.647
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 382.787 399.140 422.922 iso= 401.616
|
|
sPSO -18.284 -769.074 -1252.148 iso= -679.835
|
|
--------------- --------------- ---------------
|
|
Total 364.503 -369.934 -829.225 iso= -278.219
|
|
|
|
Orientation:
|
|
X -0.0455995 -0.7806913 -0.6232510
|
|
Y 0.0618402 0.6204974 -0.7817665
|
|
Z 0.9970439 -0.0741901 0.0199837
|
|
|
|
--------------
|
|
Nucleus 2C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
265.715 1.552 1.067
|
|
1.437 261.785 -1.190
|
|
1.068 -1.164 241.412
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-297.348 -11.965 -9.572
|
|
-6.101 -255.067 10.500
|
|
-9.983 10.051 -82.546
|
|
|
|
Total shielding tensor (ppm):
|
|
-31.633 -10.412 -8.504
|
|
-4.664 6.718 9.310
|
|
-8.915 8.887 158.866
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 261.392 266.231 241.289 iso= 256.304
|
|
sPSO -254.464 -299.053 -81.444 iso= -211.654
|
|
--------------- --------------- ---------------
|
|
Total 6.928 -32.822 159.845 iso= 44.650
|
|
|
|
Orientation:
|
|
X -0.2809122 0.9585320 -0.0480070
|
|
Y 0.9570131 0.2835289 0.0611337
|
|
Z -0.0722100 0.0287701 0.9969744
|
|
|
|
--------------
|
|
Nucleus 3C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
269.282 -6.063 1.705
|
|
-2.736 257.497 -1.104
|
|
1.487 -1.291 241.748
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-262.994 -28.303 -7.625
|
|
-23.620 -301.481 13.348
|
|
-7.849 13.155 -68.632
|
|
|
|
Total shielding tensor (ppm):
|
|
6.288 -34.366 -5.921
|
|
-26.356 -43.984 12.244
|
|
-6.362 11.864 173.117
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 270.865 256.064 241.598 iso= 256.176
|
|
sPSO -251.855 -313.811 -67.441 iso= -211.036
|
|
--------------- --------------- ---------------
|
|
Total 19.010 -57.746 174.156 iso= 45.140
|
|
|
|
Orientation:
|
|
X -0.9440718 0.3263040 -0.0474783
|
|
Y 0.3232723 0.9442879 0.0617690
|
|
Z -0.0649887 -0.0429660 0.9969606
|
|
|
|
--------------
|
|
Nucleus 4C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.475 3.203 1.136
|
|
3.310 262.756 -1.200
|
|
1.114 -1.136 240.831
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-227.221 28.808 -8.152
|
|
28.708 -264.559 11.878
|
|
-8.134 11.800 -96.252
|
|
|
|
Total shielding tensor (ppm):
|
|
41.254 32.011 -7.016
|
|
32.018 -1.803 10.679
|
|
-7.020 10.664 144.579
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 261.436 269.917 240.707 iso= 257.354
|
|
sPSO -281.275 -211.628 -95.129 iso= -196.011
|
|
--------------- --------------- ---------------
|
|
Total -19.838 58.289 145.578 iso= 61.343
|
|
|
|
Orientation:
|
|
X -0.4696287 0.8815516 -0.0481210
|
|
Y 0.8794924 0.4718988 0.0616823
|
|
Z -0.0770844 0.0133543 0.9969351
|
|
|
|
--------------
|
|
Nucleus 5C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
263.524 0.969 1.226
|
|
-0.136 256.824 -1.240
|
|
1.322 -1.149 237.016
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-337.071 6.087 -10.434
|
|
-0.695 -256.446 7.891
|
|
-10.084 8.187 -129.495
|
|
|
|
Total shielding tensor (ppm):
|
|
-73.547 7.056 -9.207
|
|
-0.830 0.377 6.651
|
|
-8.762 7.038 107.521
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 257.035 263.448 236.881 iso= 252.454
|
|
sPSO -257.121 -337.390 -128.502 iso= -241.004
|
|
--------------- --------------- ---------------
|
|
Total -0.086 -73.942 108.379 iso= 11.450
|
|
|
|
Orientation:
|
|
X 0.1023582 0.9935496 -0.0488050
|
|
Y 0.9931354 -0.0992770 0.0618567
|
|
Z -0.0566125 0.0548015 0.9968911
|
|
|
|
--------------
|
|
Nucleus 6O :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
405.660 -4.327 1.644
|
|
-14.159 392.960 -1.656
|
|
2.290 -1.176 377.269
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-194.765 16.201 -2.211
|
|
20.730 -271.048 7.253
|
|
-2.511 7.092 -170.204
|
|
|
|
Total shielding tensor (ppm):
|
|
210.895 11.873 -0.567
|
|
6.571 121.913 5.597
|
|
-0.222 5.916 207.065
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 395.269 377.087 403.534 iso= 391.963
|
|
sPSO -274.680 -169.646 -191.690 iso= -212.005
|
|
--------------- --------------- ---------------
|
|
Total 120.588 207.441 211.844 iso= 179.958
|
|
|
|
Orientation:
|
|
X 0.1095945 -0.0507256 0.9926812
|
|
Y -0.9917190 0.0616885 0.1126406
|
|
Z 0.0669508 0.9968056 0.0435449
|
|
|
|
--------------
|
|
Nucleus 7C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.890 -4.513 1.648
|
|
-5.934 263.862 -1.730
|
|
1.700 -1.680 240.724
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-238.905 -25.044 -5.986
|
|
-24.262 -267.581 10.304
|
|
-5.980 10.310 -83.413
|
|
|
|
Total shielding tensor (ppm):
|
|
29.986 -29.557 -4.337
|
|
-30.196 -3.719 8.574
|
|
-4.280 8.630 157.311
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 260.628 272.310 240.538 iso= 257.825
|
|
sPSO -281.941 -225.472 -82.486 iso= -196.633
|
|
--------------- --------------- ---------------
|
|
Total -21.313 46.839 158.053 iso= 61.193
|
|
|
|
Orientation:
|
|
X 0.4901897 -0.8702978 -0.0479153
|
|
Y 0.8710790 0.4872181 0.0619670
|
|
Z -0.0305845 -0.0721136 0.9969274
|
|
|
|
--------------
|
|
Nucleus 8C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
267.467 4.977 1.103
|
|
3.279 258.718 -1.110
|
|
1.174 -0.948 238.340
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-270.013 32.062 -11.456
|
|
18.892 -301.716 14.999
|
|
-10.495 15.593 -75.977
|
|
|
|
Total shielding tensor (ppm):
|
|
-2.546 37.038 -10.353
|
|
22.172 -42.997 13.889
|
|
-9.321 14.645 162.363
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.102 257.198 238.225 iso= 254.842
|
|
sPSO -257.765 -315.438 -74.503 iso= -215.902
|
|
--------------- --------------- ---------------
|
|
Total 11.338 -58.241 163.723 iso= 38.940
|
|
|
|
Orientation:
|
|
X 0.9440245 -0.3264189 -0.0476287
|
|
Y 0.3289540 0.9423075 0.0620151
|
|
Z 0.0246380 -0.0742114 0.9969381
|
|
|
|
--------------
|
|
Nucleus 9H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
29.730 -5.334 1.193
|
|
-5.476 36.194 -1.819
|
|
1.188 -1.801 12.259
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-6.530 7.032 -1.079
|
|
3.900 -14.557 1.551
|
|
-0.862 1.692 6.346
|
|
|
|
Total shielding tensor (ppm):
|
|
23.200 1.698 0.114
|
|
-1.576 21.638 -0.268
|
|
0.327 -0.109 18.605
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 12.085 37.027 29.071 iso= 26.061
|
|
sPSO 6.497 -15.377 -5.860 iso= -4.913
|
|
--------------- --------------- ---------------
|
|
Total 18.583 21.650 23.211 iso= 21.148
|
|
|
|
Orientation:
|
|
X -0.0483197 -0.0667142 -0.9966014
|
|
Y 0.0624370 0.9956139 -0.0696753
|
|
Z 0.9968785 -0.0655915 -0.0439423
|
|
|
|
--------------
|
|
Nucleus 10H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
32.495 4.808 -0.149
|
|
6.021 36.377 -0.126
|
|
-0.210 -0.193 29.374
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-6.067 -6.024 0.546
|
|
-7.020 -13.478 -0.124
|
|
0.590 -0.062 -9.645
|
|
|
|
Total shielding tensor (ppm):
|
|
26.428 -1.216 0.398
|
|
-0.999 22.898 -0.250
|
|
0.380 -0.255 19.729
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 29.374 39.006 29.866 iso= 32.749
|
|
sPSO -9.679 -16.421 -3.091 iso= -9.730
|
|
--------------- --------------- ---------------
|
|
Total 19.695 22.586 26.775 iso= 23.019
|
|
|
|
Orientation:
|
|
X -0.0473993 0.2831133 -0.9579145
|
|
Y 0.0622920 0.9579636 0.2800455
|
|
Z 0.9969318 -0.0463964 -0.0630425
|
|
|
|
--------------
|
|
Nucleus 11H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
32.150 -5.918 0.564
|
|
-6.257 39.048 -0.979
|
|
0.586 -0.947 28.144
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-5.087 7.817 -0.418
|
|
7.745 -13.779 0.820
|
|
-0.415 0.808 -6.547
|
|
|
|
Total shielding tensor (ppm):
|
|
27.063 1.899 0.146
|
|
1.488 25.269 -0.158
|
|
0.171 -0.138 21.597
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 28.057 42.678 28.606 iso= 33.114
|
|
sPSO -6.477 -18.412 -0.524 iso= -8.471
|
|
--------------- --------------- ---------------
|
|
Total 21.580 24.266 28.083 iso= 24.643
|
|
|
|
Orientation:
|
|
X -0.0480414 -0.5164595 -0.8549629
|
|
Y 0.0621513 0.8527470 -0.5186133
|
|
Z 0.9969098 -0.0780519 -0.0088686
|
|
|
|
--------------
|
|
Nucleus 12H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.762 -8.161 1.255
|
|
-8.628 38.553 -1.793
|
|
1.286 -1.777 16.289
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-3.502 3.455 -0.528
|
|
5.524 -7.023 0.881
|
|
-0.667 0.787 2.993
|
|
|
|
Total shielding tensor (ppm):
|
|
28.260 -4.706 0.727
|
|
-3.104 31.530 -0.912
|
|
0.618 -0.990 19.283
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 16.118 26.109 44.377 iso= 28.868
|
|
sPSO 3.074 -0.446 -10.159 iso= -2.511
|
|
--------------- --------------- ---------------
|
|
Total 19.192 25.663 34.217 iso= 26.357
|
|
|
|
Orientation:
|
|
X -0.0474012 -0.8394556 0.5413571
|
|
Y 0.0618475 -0.5433929 -0.8371971
|
|
Z 0.9969594 -0.0062026 0.0776757
|
|
|
|
--------------
|
|
Nucleus 13H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.626 6.423 0.129
|
|
6.732 38.724 -0.789
|
|
0.110 -0.805 20.778
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-5.254 -8.177 0.233
|
|
-8.265 -13.647 0.468
|
|
0.241 0.475 0.370
|
|
|
|
Total shielding tensor (ppm):
|
|
26.372 -1.755 0.362
|
|
-1.533 25.077 -0.321
|
|
0.351 -0.330 21.148
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.723 42.602 27.804 iso= 30.376
|
|
sPSO 0.387 -18.642 -0.277 iso= -6.177
|
|
--------------- --------------- ---------------
|
|
Total 21.110 23.960 27.527 iso= 24.199
|
|
|
|
Orientation:
|
|
X -0.0481775 -0.5670577 0.8222679
|
|
Y 0.0617924 -0.8233391 -0.5641759
|
|
Z 0.9969256 0.0236293 0.0747063
|
|
|
|
--------------
|
|
Nucleus 14H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.430 -5.307 0.638
|
|
-6.570 38.528 -1.147
|
|
0.704 -1.068 25.199
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-5.371 6.933 -0.513
|
|
7.401 -15.168 1.059
|
|
-0.528 1.019 -3.838
|
|
|
|
Total shielding tensor (ppm):
|
|
26.059 1.627 0.125
|
|
0.832 23.360 -0.088
|
|
0.177 -0.049 21.361
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.099 41.722 28.336 iso= 31.719
|
|
sPSO -3.750 -18.828 -1.799 iso= -8.126
|
|
--------------- --------------- ---------------
|
|
Total 21.349 22.894 26.538 iso= 23.593
|
|
|
|
Orientation:
|
|
X -0.0484972 -0.3651574 -0.9296817
|
|
Y 0.0635731 0.9277612 -0.3677194
|
|
Z 0.9967981 -0.0769361 -0.0217796
|
|
|
|
|
|
|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
|
|
|
|
Nucleus Element Isotropic Anisotropy
|
|
------- ------- ------------ ------------
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0 C -11.804 -127.585
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1 O -278.219 -826.510
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2 C 44.650 172.792
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3 C 45.140 193.524
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4 C 61.343 126.353
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5 C 11.450 145.393
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6 O 179.958 47.829
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7 C 61.193 145.290
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8 C 38.940 187.174
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9 H 21.148 3.094
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10 H 23.019 5.635
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11 H 24.643 5.160
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12 H 26.357 11.790
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13 H 24.199 4.992
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14 H 23.593 4.416
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NMR shielding tensor and spin rotation calculation done in 1.4 sec
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Maximum memory used throughout the entire PROP-calculation: 78.4 MB
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--------------------------------
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SUGGESTED CITATIONS FOR THIS RUN
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--------------------------------
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Below you find a list of papers that are relevant to this ORCA run
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We neither can nor want to force you to cite these papers, but we appreciate if you do
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You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
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The only thing we kindly ask in return is that you cite our papers,
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We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
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Please note that relegating all ORCA citations to the supporting information does *not* help us.
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SI sections are not indexed - citations you put there will not count into any citation statistics
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But we need these citations in order to attract the funding resources that allow us to do what we are doing
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Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
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In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
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You can import this file easily into all common literature databanks and citation aid programs
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List of essential papers. We consider these as the minimum necessary citations
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1. Neese, F.
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Software update: the ORCA program system, version 6.0
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WIRES Comput. Molec. Sci. 2025 15(1), e70019
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doi.org/10.1002/wcms.7019
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List of papers to cite with high priority. The work reported in these papers was absolutely
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necessary for this run to complete.
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Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
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Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
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Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
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1. Neese, F.
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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
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J. Comp. Chem. 2003 24(14), 1740-1747
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doi.org/10.1002/jcc.10318
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2. Stoychev, G.L.; Auer, A.A.; Neese, F.
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Automatic Generation of Auxiliary Basis Sets
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J. Theo. Comp. Chem. 2017 13 , 554-562
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doi.org/10.1021/acs.jctc.6b01041
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3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
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J. Chem. Theory Comput. 2018 14(2), 619-637
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doi.org/10.1021/acs.jctc.7b01006
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4. Neese, F.
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The SHARK Integral Generation and Digestion System
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J. Comp. Chem. 2022 44(3), 381
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doi.org/10.1002/jcc.26942
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List of suggested additional citations. These are papers that are important in the 'surrounding' of
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of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
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1. Neese, F.
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The ORCA program system
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WIRES Comput. Molec. Sci. 2012 2(1), 73-78
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doi.org/10.1002/wcms.81
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2. Neese, F.
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Software update: the ORCA program system, version 4.0
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WIRES Comput. Molec. Sci. 2018 8(1), 1-6
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doi.org/10.1002/wcms.1327
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3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
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The ORCA quantum chemistry program package
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J. Chem. Phys. 2020 152(22), 224108
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doi.org/10.1063/5.0004608
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4. Neese, F.
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Software update: The ORCA program system—Version 5.0
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WIRES Comput. Molec. Sci. 2022 12(1), e1606
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doi.org/10.1002/wcms.1606
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List of optional additional citations
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1. Neese, F.
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Approximate second-order SCF convergence for spin unrestricted wavefunctions
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Chem. Phys. Lett. 2000 325(1-3), 93-98
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doi.org/10.1016/s0009-2614(00)00662-x
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Timings for individual modules:
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Sum of individual times ... 107.606 sec (= 1.793 min)
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Startup calculation ... 2.833 sec (= 0.047 min) 2.6 %
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SCF iterations ... 50.883 sec (= 0.848 min) 47.3 %
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Property integrals ... 46.491 sec (= 0.775 min) 43.2 %
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SCF Response ... 5.145 sec (= 0.086 min) 4.8 %
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Property calculations ... 2.253 sec (= 0.038 min) 2.1 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 1 minutes 48 seconds 312 msec
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