2147 lines
88 KiB
Plaintext
2147 lines
88 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 Aug 27 13:45:32 2026
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* Host name: algochem-pc1
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* Process ID: 54833
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* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11}
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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 -1.035002 0.948265 -0.040349
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C 0.303733 1.371281 -0.012440
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C 1.338483 0.422672 0.027947
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C 1.035210 -0.948418 0.040357
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C -0.303661 -1.371038 0.012438
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C -1.338657 -0.422717 -0.027950
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H -1.846826 1.691330 -0.071919
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H 0.542139 2.446011 -0.022122
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H 2.388149 0.754313 0.049822
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H 1.846954 -1.691431 0.071923
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H -0.542289 -2.445787 0.022114
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H -2.388234 -0.754482 -0.049821
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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 -1.955870 1.791961 -0.076249
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1 C 6.0000 0 12.011 0.573972 2.591346 -0.023508
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2 C 6.0000 0 12.011 2.529366 0.798734 0.052812
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3 C 6.0000 0 12.011 1.956263 -1.792250 0.076264
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4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023504
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5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052818
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6 H 1.0000 0 1.008 -3.489995 3.196151 -0.135907
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7 H 1.0000 0 1.008 1.024494 4.622291 -0.041805
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8 H 1.0000 0 1.008 4.512948 1.425445 0.094150
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9 H 1.0000 0 1.008 3.490237 -3.196341 0.135915
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10 H 1.0000 0 1.008 -1.024778 -4.621868 0.041789
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11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148
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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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C 1 0 0 1.404255264815 0.00000000 0.00000000
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C 2 1 0 1.404349567291 119.96893176 0.00000000
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C 3 2 1 1.404284981309 120.04242253 0.00000000
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C 4 3 2 1.404265889923 119.97156261 0.00000000
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C 1 2 3 1.404261990709 120.00482157 0.00000000
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H 1 2 3 1.100999757539 120.01401750 179.99407101
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H 2 1 3 1.100897695002 120.02352046 180.00537525
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H 3 2 1 1.101028146807 119.97063153 179.99950751
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H 4 3 2 1.100905560010 119.99815208 179.99399654
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H 5 4 3 1.100964286597 120.01750761 179.99827319
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H 6 1 2 1.100980578755 120.01067204 179.99951283
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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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C 1 0 0 2.653657872618 0.00000000 0.00000000
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C 2 1 0 2.653836078471 119.96893176 0.00000000
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C 3 2 1 2.653714028652 120.04242253 0.00000000
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C 4 3 2 2.653677951162 119.97156261 0.00000000
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C 1 2 3 2.653670582715 120.00482157 0.00000000
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H 1 2 3 2.080588015262 120.01401750 179.99407101
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H 2 1 3 2.080395145018 120.02352046 180.00537525
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H 3 2 1 2.080641663205 119.97063153 179.99950751
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H 4 3 2 2.080410007730 119.99815208 179.99399654
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H 5 4 3 2.080520984895 120.01750761 179.99827319
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H 6 1 2 2.080551772612 120.01067204 179.99951283
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 2 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 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 1C basis set group => 1
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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 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 2 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 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 1C basis set group => 1
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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 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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---------------------------------
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AUXILIARY/C BASIS SET INFORMATION
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---------------------------------
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There are 2 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 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 1C basis set group => 1
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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 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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----------------------------------
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AUXILIARY/JK BASIS SET INFORMATION
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----------------------------------
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There are 2 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 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 1C basis set group => 1
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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 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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---------------------------------
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AUXILIARY/X BASIS SET INFORMATION
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---------------------------------
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There are 2 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 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 1C basis set group => 1
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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 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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------------------------------------------------------------------------------
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ORCA STARTUP CALCULATIONS
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-- RI-GTO INTEGRALS CHOSEN --
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------------------------------------------------------------------------------
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------------------------------------------------------------------------------
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___
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/ \ - P O W E R E D B Y -
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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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- O R C A' S B I G F R I E N D -
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&
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- I N T E G R A L F E E D E R -
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v1 FN, 2020, v2 2021, v3 2022-2024
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------------------------------------------------------------------------------
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----------------------
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SHARK INTEGRAL PACKAGE
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----------------------
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Number of atoms ... 12
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Number of basis functions ... 630
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Number of shells ... 186
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Maximum angular momentum ... 4
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Integral batch strategy ... SHARK/LIBINT Hybrid
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RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
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Printlevel ... 1
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Contraction scheme used ... SEGMENTED contraction
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Prescreening option ... SCHWARTZ
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Thresh ... 2.500e-11
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Tcut ... 2.500e-12
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Tpresel ... 2.500e-12
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Coulomb Range Separation ... NOT USED
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Exchange Range Separation ... NOT USED
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Multipole approximations ... NOT USED
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Finite Nucleus Model ... NOT USED
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CABS basis ... NOT available
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Auxiliary Coulomb fitting basis ... AVAILABLE
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# of basis functions in Aux-J ... 2778
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# of shells in Aux-J ... 642
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Maximum angular momentum in Aux-J ... 5
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Auxiliary J/K fitting basis ... AVAILABLE
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# of basis functions in Aux-JK ... 2778
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# of shells in Aux-JK ... 642
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Maximum angular momentum in Aux-JK ... 5
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Auxiliary Correlation fitting basis ... AVAILABLE
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# of basis functions in Aux-C ... 2778
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# of shells in Aux-C ... 642
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Maximum angular momentum in Aux-C ... 5
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Auxiliary 'external' fitting basis ... NOT available
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Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 186
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=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
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Shell pair information
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Shell pair cut-off parameter TPreSel ... 2.5e-12
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Total number of shell pairs ... 17391
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Shell pairs after pre-screening ... 15650
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Total number of primitive shell pairs ... 43713
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Primitive shell pairs kept ... 30176
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la=0 lb=0: 1404 shell pairs
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la=1 lb=0: 3530 shell pairs
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la=1 lb=1: 2221 shell pairs
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la=2 lb=0: 1818 shell pairs
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la=2 lb=1: 2276 shell pairs
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la=2 lb=2: 614 shell pairs
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la=3 lb=0: 912 shell pairs
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la=3 lb=1: 1122 shell pairs
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la=3 lb=2: 562 shell pairs
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la=3 lb=3: 144 shell pairs
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la=4 lb=0: 318 shell pairs
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la=4 lb=1: 396 shell pairs
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la=4 lb=2: 210 shell pairs
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la=4 lb=3: 102 shell pairs
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la=4 lb=4: 21 shell pairs
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|
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Checking whether 4 symmetric matrices of dimension 630 fit in memory
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:Max Core in MB = 4096.00
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MB in use = 27.49
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MB left = 4068.51
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MB needed = 6.07
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Data fit in memory = YES
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Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec)
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Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec)
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Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec)
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Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854816377019 Eh
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Diagonalization of the overlap matrix:
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Smallest eigenvalue ... 3.206e-06
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Time for diagonalization ... 0.034 sec
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Threshold for overlap eigenvalues ... 1.000e-07
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Number of eigenvalues below threshold ... 0
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Time for construction of square roots ... 0.015 sec
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Total time needed ... 0.050 sec
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-------------------
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DFT GRID GENERATION
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-------------------
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General Integration Accuracy IntAcc ... 4.388
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Radial Grid Type RadialGrid ... OptM3 with GC (2021)
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Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
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Angular grid pruning method GridPruning ... 4 (adaptive)
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Weight generation scheme WeightScheme... mBecke (2022)
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Basis function cutoff BFCut ... 1.0000e-11
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Integration weight cutoff WCut ... 1.0000e-14
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Partially contracted basis set ... off
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Rotationally invariant grid construction ... off
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Angular grids for H and He will be reduced by one unit
|
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Diffuse basis detected: some atoms will have their outermost
|
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angular grid increased by 1.
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Total number of grid points ... 58418
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Total number of batches ... 918
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Average number of points per batch ... 63
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Average number of grid points per atom ... 4868
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Grids setup in 0.2 sec
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Initializing property integral containers ... done ( 0.0 sec)
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SHARK setup successfully completed in 1.2 seconds
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Maximum memory used throughout the entire STARTUP-calculation: 45.4 MB
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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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-------------------------------------------------------------------------------
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ORCA GUESS
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Start orbitals & Density for SCF / CASSCF
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-------------------------------------------------------------------------------
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------------
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SCF SETTINGS
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------------
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Hamiltonian:
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Density Functional Method .... DFT(GTOs)
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Exchange Functional Exchange .... TPSS
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Correlation Functional Correlation .... TPSS
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LDA part of GGA corr. LDAOpt .... PW91-LDA
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Gradients option PostSCFGGA .... off
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NL short-range parameter .... 5.000000
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RI-approximation to the Coulomb term is turned on
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Number of AuxJ basis functions .... 2778
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General Settings:
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Integral files IntName .... orca_nmr
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Hartree-Fock type HFTyp .... RHF
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Total Charge Charge .... 0
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Multiplicity Mult .... 1
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Number of Electrons NEL .... 42
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Basis Dimension Dim .... 630
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Nuclear Repulsion ENuc .... 201.8548163770 Eh
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Convergence Acceleration:
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AO-DIIS CNVDIIS .... on
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Start iteration DIISMaxIt .... 12
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Startup error DIISStart .... 0.200000
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# of expansion vecs DIISMaxEq .... 5
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Bias factor DIISBfac .... 1.050
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Max. coefficient DIISMaxC .... 10.000
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MO-DIIS CNVKDIIS .... off
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Trust-Rad. Augm. Hess. CNVTRAH .... auto
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Auto Start mean grad. ratio tolernc. .... 1.125000
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Auto Start start iteration .... 50
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Auto Start num. interpolation iter. .... 10
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Max. Number of Micro iterations .... 24
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Max. Number of Macro iterations .... Maxiter - #DIIS iter
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Number of Davidson start vectors .... 2
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Converg. threshold (grad. norm) .... 1.000e-05
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Grad. Scal. Fac. for Micro threshold .... 0.100
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Minimum threshold for Micro iter. .... 1.000e-02
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NR start threshold (gradient norm) .... 1.000e-04
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Initial trust radius .... 0.400
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Minimum AH scaling param. (alpha) .... 1.000
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Maximum AH scaling param. (alpha) .... 1000.000
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Quad. conv. algorithm .... NR
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White noise on init. David. guess .... on
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Maximum white noise .... 0.010
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Pseudo random numbers .... off
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Inactive MOs .... canonical
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Orbital update algorithm .... Taylor
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Preconditioner .... Diag
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Full preconditioner red. dimension .... 250
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SOSCF CNVSOSCF .... on
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Start iteration SOSCFMaxIt .... 150
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Startup grad/error SOSCFStart .... 0.003300
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Hessian update SOSCFHessUp .... L-BFGS
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Autom. constraints SOSCFAutoConstrain .... off
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Level Shifting CNVShift .... on
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Level shift para. LevelShift .... 0.2500
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Turn off err/grad. ShiftErr .... 0.0010
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Zerner damping CNVZerner .... off
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Static damping CNVDamp .... on
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Fraction old density DampFac .... 0.7000
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Max. Damping (<1) DampMax .... 0.9800
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Min. Damping (>=0) DampMin .... 0.0000
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Turn off err/grad. DampErr .... 0.1000
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SCF Procedure:
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Maximum # iterations MaxIter .... 125
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SCF integral mode SCFMode .... Direct
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Integral package .... SHARK and LIBINT hybrid scheme
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Reset frequency DirectResetFreq .... 20
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Integral Threshold Thresh .... 2.500e-11 Eh
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Primitive CutOff TCut .... 2.500e-12 Eh
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Convergence Tolerance:
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Convergence Check Mode ConvCheckMode .... Total+1el-Energy
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Convergence forced ConvForced .... 0
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Energy Change TolE .... 1.000e-08 Eh
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1-El. energy change .... 1.000e-05 Eh
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Orbital Gradient TolG .... 1.000e-05
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Orbital Rotation angle TolX .... 1.000e-05
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DIIS Error TolErr .... 5.000e-07
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------------------------------
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INITIAL GUESS: MODEL POTENTIAL
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------------------------------
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Loading Hartree-Fock densities ... done
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Calculating cut-offs ... done
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Initializing the effective Hamiltonian ... done
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Setting up the integral package (SHARK) ... done
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Starting the Coulomb interaction ... done ( 0.1 sec)
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Making the grid ... done ( 0.1 sec)
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Mapping shells ... done
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Starting the XC term evaluation ... done ( 0.1 sec)
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promolecular density results
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# of electrons = 41.997970543
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EX = -32.392001680
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EC = -1.364037827
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EX+EC = -33.756039507
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Transforming the Hamiltonian ... done ( 0.0 sec)
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Diagonalizing the Hamiltonian ... done ( 0.0 sec)
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Back transforming the eigenvectors ... done ( 0.0 sec)
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Now organizing SCF variables ... done
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------------------
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INITIAL GUESS DONE ( 0.3 sec)
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------------------
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**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
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Finished Guess after 1.0 sec
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Maximum memory used throughout the entire GUESS-calculation: 43.5 MB
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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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-------------------------------------------------------------------------------------------
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ORCA LEAN-SCF
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memory conserving SCF solver
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-------------------------------------------------------------------------------------------
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----------------------------------------D-I-I-S--------------------------------------------
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Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
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-------------------------------------------------------------------------------------------
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*** Starting incremental Fock matrix formation ***
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1 -232.2525787683458418 0.00e+00 1.11e-03 1.43e-02 1.35e-01 0.700 1.3
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2 -232.3176961930064692 -6.51e-02 7.70e-04 8.11e-03 6.67e-02 0.700 1.3
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***Turning on AO-DIIS***
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3 -232.3423489748819009 -2.47e-02 4.94e-04 6.62e-03 2.32e-02 0.700 1.1
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4 -232.3566864151132165 -1.43e-02 1.14e-03 1.79e-02 1.37e-02 0.000 1.1
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5 -232.3886051445165606 -3.19e-02 1.30e-04 1.81e-03 4.57e-03 0.000 1.2
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*** Initializing SOSCF ***
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---------------------------------------S-O-S-C-F--------------------------------------
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Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
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--------------------------------------------------------------------------------------
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6 -232.3888262672990948 -2.21e-04 5.95e-05 5.05e-04 8.56e-04 1.2
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*** Restarting incremental Fock matrix formation ***
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7 -232.3888378849275398 -1.16e-05 3.22e-05 4.58e-04 2.56e-04 1.2
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8 -232.3888392035677555 -1.32e-06 6.00e-06 5.10e-05 5.83e-05 1.1
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9 -232.3888392039937401 -4.26e-10 4.76e-06 5.08e-05 5.39e-05 1.0
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**** Energy Check signals convergence ****
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*****************************************************
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* SUCCESS *
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* SCF CONVERGED AFTER 9 CYCLES *
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*****************************************************
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**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
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----------------
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TOTAL SCF ENERGY
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----------------
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Total Energy : -232.38883935547861 Eh -6323.62181 eV
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Components:
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Nuclear Repulsion : 201.85481637701943 Eh 5492.74880 eV
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Electronic Energy : -434.24365573249804 Eh -11816.37061 eV
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One Electron Energy: -711.16076355572966 Eh -19351.66820 eV
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Two Electron Energy: 276.91710782323162 Eh 7535.29759 eV
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Virial components:
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Potential Energy : -463.47294768891027 Eh -12611.74008 eV
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Kinetic Energy : 231.08410833343166 Eh 6288.11827 eV
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Virial Ratio : 2.00564613045638
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DFT components:
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N(Alpha) : 21.000015031882 electrons
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N(Beta) : 21.000015031882 electrons
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N(Total) : 42.000030063764 electrons
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E(X) : -33.435826246771 Eh
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E(C) : -1.371565702690 Eh
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E(XC) : -34.807391949461 Eh
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---------------
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SCF CONVERGENCE
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---------------
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Last Energy change ... 4.2598e-10 Tolerance : 1.0000e-08
|
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Last MAX-Density change ... 5.0754e-05 Tolerance : 1.0000e-07
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Last RMS-Density change ... 4.7590e-06 Tolerance : 5.0000e-09
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Last DIIS Error ... 8.5563e-04 Tolerance : 5.0000e-07
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Last Orbital Gradient ... 5.3946e-05 Tolerance : 1.0000e-05
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Last Orbital Rotation ... 4.7095e-05 Tolerance : 1.0000e-05
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----------------
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ORBITAL ENERGIES
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----------------
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NO OCC E(Eh) E(eV)
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0 2.0000 -9.997357 -272.0419
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1 2.0000 -9.997175 -272.0370
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2 2.0000 -9.997167 -272.0367
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3 2.0000 -9.996796 -272.0266
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4 2.0000 -9.996788 -272.0264
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5 2.0000 -9.996610 -272.0216
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6 2.0000 -0.790342 -21.5063
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7 2.0000 -0.688480 -18.7345
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8 2.0000 -0.688430 -18.7331
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9 2.0000 -0.552639 -15.0381
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10 2.0000 -0.552586 -15.0366
|
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11 2.0000 -0.476743 -12.9728
|
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12 2.0000 -0.420948 -11.4546
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13 2.0000 -0.400009 -10.8848
|
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14 2.0000 -0.379894 -10.3374
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15 2.0000 -0.379783 -10.3344
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16 2.0000 -0.332274 -9.0416
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17 2.0000 -0.306887 -8.3508
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18 2.0000 -0.306826 -8.3492
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19 2.0000 -0.230961 -6.2848
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20 2.0000 -0.230917 -6.2836
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21 0.0000 -0.040083 -1.0907
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22 0.0000 -0.040059 -1.0901
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23 0.0000 -0.001926 -0.0524
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24 0.0000 0.018305 0.4981
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25 0.0000 0.018314 0.4984
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26 0.0000 0.041998 1.1428
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27 0.0000 0.042009 1.1431
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28 0.0000 0.061306 1.6682
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29 0.0000 0.072001 1.9592
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30 0.0000 0.075030 2.0417
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31 0.0000 0.091828 2.4988
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*Only the first 10 virtual orbitals were printed.
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********************************
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* MULLIKEN POPULATION ANALYSIS *
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********************************
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-----------------------
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MULLIKEN ATOMIC CHARGES
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-----------------------
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0 C : -0.114495
|
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1 C : -0.114415
|
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2 C : -0.113435
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|
3 C : -0.114311
|
|
4 C : -0.114607
|
|
5 C : -0.113222
|
|
6 H : 0.114045
|
|
7 H : 0.114114
|
|
8 H : 0.114045
|
|
9 H : 0.114134
|
|
10 H : 0.114029
|
|
11 H : 0.114120
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.194954 s : 3.194954
|
|
pz : 0.947463 p : 2.830773
|
|
px : 0.948066
|
|
py : 0.935244
|
|
dz2 : 0.005298 d : 0.079377
|
|
dxz : 0.014820
|
|
dyz : 0.016379
|
|
dx2y2 : 0.013766
|
|
dxy : 0.029113
|
|
f0 : 0.001166 f : 0.008800
|
|
f+1 : 0.000911
|
|
f-1 : 0.000893
|
|
f+2 : 0.001167
|
|
f-2 : 0.000336
|
|
f+3 : 0.002330
|
|
f-3 : 0.001997
|
|
g0 : 0.000020 g : 0.000592
|
|
g+1 : 0.000036
|
|
g-1 : 0.000038
|
|
g+2 : 0.000044
|
|
g-2 : 0.000035
|
|
g+3 : 0.000036
|
|
g-3 : 0.000061
|
|
g+4 : 0.000175
|
|
g-4 : 0.000147
|
|
|
|
1 C s : 3.195004 s : 3.195004
|
|
pz : 0.947386 p : 2.830694
|
|
px : 0.875775
|
|
py : 1.007534
|
|
dz2 : 0.005345 d : 0.079327
|
|
dxz : 0.023452
|
|
dyz : 0.007640
|
|
dx2y2 : 0.026471
|
|
dxy : 0.016418
|
|
f0 : 0.001161 f : 0.008798
|
|
f+1 : 0.000826
|
|
f-1 : 0.000983
|
|
f+2 : 0.000481
|
|
f-2 : 0.001023
|
|
f+3 : 0.002331
|
|
f-3 : 0.001993
|
|
g0 : 0.000020 g : 0.000592
|
|
g+1 : 0.000046
|
|
g-1 : 0.000027
|
|
g+2 : 0.000037
|
|
g-2 : 0.000043
|
|
g+3 : 0.000036
|
|
g-3 : 0.000061
|
|
g+4 : 0.000158
|
|
g-4 : 0.000164
|
|
|
|
2 C s : 3.194205 s : 3.194205
|
|
pz : 0.947326 p : 2.830451
|
|
px : 1.001342
|
|
py : 0.881783
|
|
dz2 : 0.005329 d : 0.079395
|
|
dxz : 0.008405
|
|
dyz : 0.022740
|
|
dx2y2 : 0.024131
|
|
dxy : 0.018790
|
|
f0 : 0.001162 f : 0.008793
|
|
f+1 : 0.000975
|
|
f-1 : 0.000831
|
|
f+2 : 0.000610
|
|
f-2 : 0.000893
|
|
f+3 : 0.002330
|
|
f-3 : 0.001993
|
|
g0 : 0.000020 g : 0.000592
|
|
g+1 : 0.000028
|
|
g-1 : 0.000045
|
|
g+2 : 0.000038
|
|
g-2 : 0.000041
|
|
g+3 : 0.000036
|
|
g-3 : 0.000061
|
|
g+4 : 0.000150
|
|
g-4 : 0.000172
|
|
|
|
3 C s : 3.195091 s : 3.195091
|
|
pz : 0.947562 p : 2.830573
|
|
px : 0.947892
|
|
py : 0.935120
|
|
dz2 : 0.005299 d : 0.079257
|
|
dxz : 0.014814
|
|
dyz : 0.016371
|
|
dx2y2 : 0.013760
|
|
dxy : 0.029013
|
|
f0 : 0.001165 f : 0.008797
|
|
f+1 : 0.000911
|
|
f-1 : 0.000893
|
|
f+2 : 0.001167
|
|
f-2 : 0.000336
|
|
f+3 : 0.002329
|
|
f-3 : 0.001996
|
|
g0 : 0.000020 g : 0.000592
|
|
g+1 : 0.000036
|
|
g-1 : 0.000038
|
|
g+2 : 0.000044
|
|
g-2 : 0.000035
|
|
g+3 : 0.000036
|
|
g-3 : 0.000061
|
|
g+4 : 0.000175
|
|
g-4 : 0.000147
|
|
|
|
4 C s : 3.194870 s : 3.194870
|
|
pz : 0.947285 p : 2.830902
|
|
px : 0.875719
|
|
py : 1.007898
|
|
dz2 : 0.005344 d : 0.079444
|
|
dxz : 0.023464
|
|
dyz : 0.007641
|
|
dx2y2 : 0.026548
|
|
dxy : 0.016445
|
|
f0 : 0.001161 f : 0.008800
|
|
f+1 : 0.000826
|
|
f-1 : 0.000983
|
|
f+2 : 0.000481
|
|
f-2 : 0.001023
|
|
f+3 : 0.002332
|
|
f-3 : 0.001994
|
|
g0 : 0.000020 g : 0.000592
|
|
g+1 : 0.000046
|
|
g-1 : 0.000027
|
|
g+2 : 0.000037
|
|
g-2 : 0.000043
|
|
g+3 : 0.000036
|
|
g-3 : 0.000061
|
|
g+4 : 0.000158
|
|
g-4 : 0.000164
|
|
|
|
5 C s : 3.194318 s : 3.194318
|
|
pz : 0.947416 p : 2.830248
|
|
px : 1.001003
|
|
py : 0.881829
|
|
dz2 : 0.005331 d : 0.079273
|
|
dxz : 0.008403
|
|
dyz : 0.022729
|
|
dx2y2 : 0.024052
|
|
dxy : 0.018758
|
|
f0 : 0.001162 f : 0.008792
|
|
f+1 : 0.000974
|
|
f-1 : 0.000831
|
|
f+2 : 0.000610
|
|
f-2 : 0.000893
|
|
f+3 : 0.002329
|
|
f-3 : 0.001993
|
|
g0 : 0.000020 g : 0.000592
|
|
g+1 : 0.000028
|
|
g-1 : 0.000045
|
|
g+2 : 0.000038
|
|
g-2 : 0.000041
|
|
g+3 : 0.000036
|
|
g-3 : 0.000061
|
|
g+4 : 0.000150
|
|
g-4 : 0.000172
|
|
|
|
6 H s : 0.834869 s : 0.834869
|
|
pz : 0.017339 p : 0.046051
|
|
px : 0.014738
|
|
py : 0.013975
|
|
dz2 : 0.000663 d : 0.004956
|
|
dxz : 0.000683
|
|
dyz : 0.000578
|
|
dx2y2 : 0.001538
|
|
dxy : 0.001495
|
|
f0 : 0.000001 f : 0.000080
|
|
f+1 : 0.000018
|
|
f-1 : 0.000015
|
|
f+2 : 0.000000
|
|
f-2 : -0.000001
|
|
f+3 : 0.000015
|
|
f-3 : 0.000032
|
|
|
|
7 H s : 0.834787 s : 0.834787
|
|
pz : 0.017328 p : 0.046063
|
|
px : 0.010404
|
|
py : 0.018331
|
|
dz2 : 0.000663 d : 0.004956
|
|
dxz : 0.000090
|
|
dyz : 0.001168
|
|
dx2y2 : 0.001505
|
|
dxy : 0.001529
|
|
f0 : 0.000000 f : 0.000080
|
|
f+1 : 0.000001
|
|
f-1 : 0.000033
|
|
f+2 : -0.000001
|
|
f-2 : -0.000000
|
|
f+3 : 0.000015
|
|
f-3 : 0.000032
|
|
|
|
8 H s : 0.834866 s : 0.834866
|
|
pz : 0.017329 p : 0.046050
|
|
px : 0.017924
|
|
py : 0.010797
|
|
dz2 : 0.000663 d : 0.004958
|
|
dxz : 0.001117
|
|
dyz : 0.000143
|
|
dx2y2 : 0.001508
|
|
dxy : 0.001528
|
|
f0 : 0.000001 f : 0.000080
|
|
f+1 : 0.000031
|
|
f-1 : 0.000003
|
|
f+2 : -0.000001
|
|
f-2 : -0.000000
|
|
f+3 : 0.000015
|
|
f-3 : 0.000032
|
|
|
|
9 H s : 0.834757 s : 0.834757
|
|
pz : 0.017342 p : 0.046072
|
|
px : 0.014747
|
|
py : 0.013983
|
|
dz2 : 0.000663 d : 0.004958
|
|
dxz : 0.000683
|
|
dyz : 0.000578
|
|
dx2y2 : 0.001537
|
|
dxy : 0.001496
|
|
f0 : 0.000001 f : 0.000080
|
|
f+1 : 0.000018
|
|
f-1 : 0.000015
|
|
f+2 : 0.000000
|
|
f-2 : -0.000001
|
|
f+3 : 0.000015
|
|
f-3 : 0.000032
|
|
|
|
10 H s : 0.834889 s : 0.834889
|
|
pz : 0.017326 p : 0.046048
|
|
px : 0.010405
|
|
py : 0.018317
|
|
dz2 : 0.000662 d : 0.004955
|
|
dxz : 0.000090
|
|
dyz : 0.001168
|
|
dx2y2 : 0.001505
|
|
dxy : 0.001530
|
|
f0 : 0.000000 f : 0.000080
|
|
f+1 : 0.000001
|
|
f-1 : 0.000033
|
|
f+2 : -0.000001
|
|
f-2 : -0.000000
|
|
f+3 : 0.000015
|
|
f-3 : 0.000032
|
|
|
|
11 H s : 0.834780 s : 0.834780
|
|
pz : 0.017330 p : 0.046061
|
|
px : 0.017934
|
|
py : 0.010797
|
|
dz2 : 0.000663 d : 0.004959
|
|
dxz : 0.001117
|
|
dyz : 0.000143
|
|
dx2y2 : 0.001509
|
|
dxy : 0.001528
|
|
f0 : 0.000001 f : 0.000080
|
|
f+1 : 0.000031
|
|
f-1 : 0.000003
|
|
f+2 : -0.000001
|
|
f-2 : -0.000000
|
|
f+3 : 0.000015
|
|
f-3 : 0.000032
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.074375
|
|
1 C : 0.074509
|
|
2 C : 0.074387
|
|
3 C : 0.074466
|
|
4 C : 0.074441
|
|
5 C : 0.074427
|
|
6 H : -0.074417
|
|
7 H : -0.074458
|
|
8 H : -0.074419
|
|
9 H : -0.074456
|
|
10 H : -0.074441
|
|
11 H : -0.074415
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.556299 s : 2.556299
|
|
pz : 0.777629 p : 2.765407
|
|
px : 0.992749
|
|
py : 0.995029
|
|
dz2 : 0.045132 d : 0.545422
|
|
dxz : 0.058410
|
|
dyz : 0.065413
|
|
dx2y2 : 0.152726
|
|
dxy : 0.223741
|
|
f0 : 0.002528 f : 0.055629
|
|
f+1 : 0.004446
|
|
f-1 : 0.004443
|
|
f+2 : 0.009476
|
|
f-2 : 0.002659
|
|
f+3 : 0.017236
|
|
f-3 : 0.014841
|
|
g0 : 0.000121 g : 0.002867
|
|
g+1 : 0.000300
|
|
g-1 : 0.000321
|
|
g+2 : 0.000395
|
|
g-2 : 0.000456
|
|
g+3 : 0.000052
|
|
g-3 : 0.000084
|
|
g+4 : 0.000769
|
|
g-4 : 0.000367
|
|
|
|
1 C s : 2.556299 s : 2.556299
|
|
pz : 0.777687 p : 2.765427
|
|
px : 1.005222
|
|
py : 0.982518
|
|
dz2 : 0.045261 d : 0.545279
|
|
dxz : 0.097828
|
|
dyz : 0.025827
|
|
dx2y2 : 0.211356
|
|
dxy : 0.165007
|
|
f0 : 0.002514 f : 0.055620
|
|
f+1 : 0.004436
|
|
f-1 : 0.004471
|
|
f+2 : 0.003846
|
|
f-2 : 0.008290
|
|
f+3 : 0.017226
|
|
f-3 : 0.014837
|
|
g0 : 0.000123 g : 0.002867
|
|
g+1 : 0.000412
|
|
g-1 : 0.000206
|
|
g+2 : 0.000446
|
|
g-2 : 0.000406
|
|
g+3 : 0.000053
|
|
g-3 : 0.000084
|
|
g+4 : 0.000531
|
|
g-4 : 0.000605
|
|
|
|
2 C s : 2.556300 s : 2.556300
|
|
pz : 0.777657 p : 2.765372
|
|
px : 0.983423
|
|
py : 1.004292
|
|
dz2 : 0.045228 d : 0.545454
|
|
dxz : 0.029301
|
|
dyz : 0.094467
|
|
dx2y2 : 0.200508
|
|
dxy : 0.175951
|
|
f0 : 0.002520 f : 0.055620
|
|
f+1 : 0.004456
|
|
f-1 : 0.004443
|
|
f+2 : 0.004898
|
|
f-2 : 0.007236
|
|
f+3 : 0.017222
|
|
f-3 : 0.014846
|
|
g0 : 0.000123 g : 0.002867
|
|
g+1 : 0.000216
|
|
g-1 : 0.000404
|
|
g+2 : 0.000436
|
|
g-2 : 0.000416
|
|
g+3 : 0.000053
|
|
g-3 : 0.000084
|
|
g+4 : 0.000403
|
|
g-4 : 0.000733
|
|
|
|
3 C s : 2.556293 s : 2.556293
|
|
pz : 0.777681 p : 2.765453
|
|
px : 0.992755
|
|
py : 0.995018
|
|
dz2 : 0.045118 d : 0.545297
|
|
dxz : 0.058388
|
|
dyz : 0.065383
|
|
dx2y2 : 0.152719
|
|
dxy : 0.223689
|
|
f0 : 0.002527 f : 0.055623
|
|
f+1 : 0.004446
|
|
f-1 : 0.004443
|
|
f+2 : 0.009479
|
|
f-2 : 0.002655
|
|
f+3 : 0.017234
|
|
f-3 : 0.014839
|
|
g0 : 0.000121 g : 0.002867
|
|
g+1 : 0.000300
|
|
g-1 : 0.000321
|
|
g+2 : 0.000395
|
|
g-2 : 0.000456
|
|
g+3 : 0.000052
|
|
g-3 : 0.000084
|
|
g+4 : 0.000769
|
|
g-4 : 0.000367
|
|
|
|
4 C s : 2.556304 s : 2.556304
|
|
pz : 0.777630 p : 2.765372
|
|
px : 1.005274
|
|
py : 0.982467
|
|
dz2 : 0.045276 d : 0.545393
|
|
dxz : 0.097882
|
|
dyz : 0.025819
|
|
dx2y2 : 0.211382
|
|
dxy : 0.165034
|
|
f0 : 0.002514 f : 0.055624
|
|
f+1 : 0.004437
|
|
f-1 : 0.004469
|
|
f+2 : 0.003849
|
|
f-2 : 0.008289
|
|
f+3 : 0.017229
|
|
f-3 : 0.014837
|
|
g0 : 0.000123 g : 0.002867
|
|
g+1 : 0.000412
|
|
g-1 : 0.000206
|
|
g+2 : 0.000447
|
|
g-2 : 0.000406
|
|
g+3 : 0.000053
|
|
g-3 : 0.000084
|
|
g+4 : 0.000530
|
|
g-4 : 0.000605
|
|
|
|
5 C s : 2.556291 s : 2.556291
|
|
pz : 0.777705 p : 2.765427
|
|
px : 0.983457
|
|
py : 1.004264
|
|
dz2 : 0.045218 d : 0.545369
|
|
dxz : 0.029305
|
|
dyz : 0.094418
|
|
dx2y2 : 0.200473
|
|
dxy : 0.175954
|
|
f0 : 0.002519 f : 0.055620
|
|
f+1 : 0.004457
|
|
f-1 : 0.004442
|
|
f+2 : 0.004897
|
|
f-2 : 0.007237
|
|
f+3 : 0.017221
|
|
f-3 : 0.014847
|
|
g0 : 0.000123 g : 0.002867
|
|
g+1 : 0.000216
|
|
g-1 : 0.000403
|
|
g+2 : 0.000436
|
|
g-2 : 0.000416
|
|
g+3 : 0.000053
|
|
g-3 : 0.000084
|
|
g+4 : 0.000403
|
|
g-4 : 0.000733
|
|
|
|
6 H s : 0.778480 s : 0.778480
|
|
pz : 0.064353 p : 0.231519
|
|
px : 0.086566
|
|
py : 0.080600
|
|
dz2 : 0.005530 d : 0.062732
|
|
dxz : 0.010184
|
|
dyz : 0.008550
|
|
dx2y2 : 0.021685
|
|
dxy : 0.016783
|
|
f0 : 0.000193 f : 0.001686
|
|
f+1 : 0.000124
|
|
f-1 : 0.000110
|
|
f+2 : 0.000011
|
|
f-2 : 0.000327
|
|
f+3 : 0.000488
|
|
f-3 : 0.000434
|
|
|
|
7 H s : 0.778490 s : 0.778490
|
|
pz : 0.064324 p : 0.231538
|
|
px : 0.052939
|
|
py : 0.114275
|
|
dz2 : 0.005513 d : 0.062743
|
|
dxz : 0.000966
|
|
dyz : 0.017768
|
|
dx2y2 : 0.017648
|
|
dxy : 0.020848
|
|
f0 : 0.000194 f : 0.001687
|
|
f+1 : 0.000044
|
|
f-1 : 0.000189
|
|
f+2 : 0.000272
|
|
f-2 : 0.000065
|
|
f+3 : 0.000489
|
|
f-3 : 0.000435
|
|
|
|
8 H s : 0.778462 s : 0.778462
|
|
pz : 0.064330 p : 0.231536
|
|
px : 0.111309
|
|
py : 0.055897
|
|
dz2 : 0.005520 d : 0.062735
|
|
dxz : 0.016947
|
|
dyz : 0.001784
|
|
dx2y2 : 0.018394
|
|
dxy : 0.020089
|
|
f0 : 0.000193 f : 0.001686
|
|
f+1 : 0.000183
|
|
f-1 : 0.000051
|
|
f+2 : 0.000223
|
|
f-2 : 0.000114
|
|
f+3 : 0.000488
|
|
f-3 : 0.000434
|
|
|
|
9 H s : 0.778488 s : 0.778488
|
|
pz : 0.064374 p : 0.231539
|
|
px : 0.086566
|
|
py : 0.080599
|
|
dz2 : 0.005530 d : 0.062742
|
|
dxz : 0.010187
|
|
dyz : 0.008553
|
|
dx2y2 : 0.021685
|
|
dxy : 0.016786
|
|
f0 : 0.000193 f : 0.001687
|
|
f+1 : 0.000124
|
|
f-1 : 0.000110
|
|
f+2 : 0.000011
|
|
f-2 : 0.000327
|
|
f+3 : 0.000488
|
|
f-3 : 0.000434
|
|
|
|
10 H s : 0.778485 s : 0.778485
|
|
pz : 0.064308 p : 0.231532
|
|
px : 0.052943
|
|
py : 0.114280
|
|
dz2 : 0.005513 d : 0.062737
|
|
dxz : 0.000967
|
|
dyz : 0.017762
|
|
dx2y2 : 0.017649
|
|
dxy : 0.020846
|
|
f0 : 0.000194 f : 0.001687
|
|
f+1 : 0.000044
|
|
f-1 : 0.000189
|
|
f+2 : 0.000272
|
|
f-2 : 0.000065
|
|
f+3 : 0.000488
|
|
f-3 : 0.000435
|
|
|
|
11 H s : 0.778462 s : 0.778462
|
|
pz : 0.064342 p : 0.231529
|
|
px : 0.111294
|
|
py : 0.055893
|
|
dz2 : 0.005520 d : 0.062737
|
|
dxz : 0.016949
|
|
dyz : 0.001786
|
|
dx2y2 : 0.018396
|
|
dxy : 0.020087
|
|
f0 : 0.000193 f : 0.001687
|
|
f+1 : 0.000183
|
|
f-1 : 0.000051
|
|
f+2 : 0.000223
|
|
f-2 : 0.000114
|
|
f+3 : 0.000489
|
|
f-3 : 0.000434
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.1145 6.0000 -0.1145 3.9118 3.9118 -0.0000
|
|
1 C 6.1144 6.0000 -0.1144 3.9114 3.9114 -0.0000
|
|
2 C 6.1134 6.0000 -0.1134 3.9119 3.9119 -0.0000
|
|
3 C 6.1143 6.0000 -0.1143 3.9114 3.9114 0.0000
|
|
4 C 6.1146 6.0000 -0.1146 3.9118 3.9118 -0.0000
|
|
5 C 6.1132 6.0000 -0.1132 3.9116 3.9116 -0.0000
|
|
6 H 0.8860 1.0000 0.1140 1.0161 1.0161 -0.0000
|
|
7 H 0.8859 1.0000 0.1141 1.0161 1.0161 0.0000
|
|
8 H 0.8860 1.0000 0.1140 1.0160 1.0160 -0.0000
|
|
9 H 0.8859 1.0000 0.1141 1.0161 1.0161 0.0000
|
|
10 H 0.8860 1.0000 0.1140 1.0161 1.0161 -0.0000
|
|
11 H 0.8859 1.0000 0.1141 1.0161 1.0161 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.3789 B( 0-C , 5-C ) : 1.3792 B( 0-C , 6-H ) : 1.0152
|
|
B( 1-C , 2-C ) : 1.3791 B( 1-C , 7-H ) : 1.0152 B( 2-C , 3-C ) : 1.3792
|
|
B( 2-C , 8-H ) : 1.0152 B( 3-C , 4-C ) : 1.3789 B( 3-C , 9-H ) : 1.0152
|
|
B( 4-C , 5-C ) : 1.3791 B( 4-C , 10-H ) : 1.0152 B( 5-C , 11-H ) : 1.0152
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 12 sec
|
|
|
|
Total time .... 12.110 sec
|
|
Sum of individual times .... 11.184 sec ( 92.3%)
|
|
|
|
SCF preparation .... 0.436 sec ( 3.6%)
|
|
Fock matrix formation .... 9.502 sec ( 78.5%)
|
|
Startup .... 0.020 sec ( 0.2% of F)
|
|
Split-RI-J .... 5.764 sec ( 60.7% of F)
|
|
XC integration .... 4.550 sec ( 47.9% of F)
|
|
Basis function eval. .... 0.355 sec ( 7.8% of XC)
|
|
Density eval. .... 1.344 sec ( 29.5% of XC)
|
|
XC-Functional eval. .... 0.040 sec ( 0.9% of XC)
|
|
XC-Potential eval. .... 2.263 sec ( 49.7% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.087 sec ( 0.7%)
|
|
Total Energy calculation .... 0.035 sec ( 0.3%)
|
|
Population analysis .... 0.065 sec ( 0.5%)
|
|
Orbital Transformation .... 0.165 sec ( 1.4%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.651 sec ( 5.4%)
|
|
SOSCF solution .... 0.243 sec ( 2.0%)
|
|
Finished LeanSCF after 12.1 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 54.2 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 630
|
|
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 ( 12 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( 0.0000, 0.0000, 0.0000)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
|
|
|
|
Calculating integrals ... GIAO Right Hand Sides
|
|
-> RI used in SCF. Same chosen for GIAO calculation.
|
|
One-electron GIAO integrals (SHARK) ... done ( 0.1 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 4.0 sec)
|
|
DFT XC-terms ... done ( 9.0 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 21 NV= 609
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.1 sec)
|
|
Recalculating density on grid ... done ( 0.2 sec)
|
|
Calculating the xc-kernel ... done ( 0.0 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 1.7 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 15.1 sec)
|
|
|
|
|
|
Property integrals calculated in 15.2 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 108.1 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -232.388839355479
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 630
|
|
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 ... 0.000028 0.000012 0.000001
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 36 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 ... 630
|
|
Dimension of the CPSCF-problem ... 12789
|
|
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 = 5.2556e-02 ( 0.4 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 1.8584e-04 ( 0.4 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 3.9027e-06 ( 0.4 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 1.3 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 67.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 630
|
|
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 ... 0.000028 0.000012 0.000001
|
|
|
|
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 ( 12 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 : -232.3888393554786091 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 0.000170877 0.000064461 0.000004588
|
|
Nuclear contribution : -0.000184360 -0.000078764 -0.000005193
|
|
-----------------------------------------
|
|
Total Dipole Moment : -0.000013483 -0.000014303 -0.000000606
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000019665
|
|
Magnitude (Debye) : 0.000049985
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.187269 0.187187 0.093614
|
|
Rotational constants in MHz : 5614.194094 5611.718802 2806.478088
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -0.000010 0.000017 -0.000000
|
|
x,y,z [Debye]: -0.000024 0.000044 -0.000001
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.4 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) :
|
|
263.986 4.375 0.623
|
|
4.391 264.788 -0.296
|
|
0.619 -0.298 236.998
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-281.835 45.195 -6.076
|
|
45.245 -273.965 4.156
|
|
-6.076 4.159 -69.574
|
|
|
|
Total shielding tensor (ppm):
|
|
-17.849 49.571 -5.452
|
|
49.636 -9.177 3.860
|
|
-5.457 3.862 167.425
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.790 260.004 236.978 iso= 255.257
|
|
sPSO -232.516 -323.500 -69.358 iso= -208.458
|
|
--------------- --------------- ---------------
|
|
Total 36.274 -63.496 167.620 iso= 46.799
|
|
|
|
Orientation:
|
|
X 0.6744017 -0.7379247 -0.0254875
|
|
Y 0.7383375 0.6742713 0.0146977
|
|
Z 0.0063397 -0.0287305 0.9995671
|
|
|
|
--------------
|
|
Nucleus 1C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.359 -1.827 0.826
|
|
-1.848 260.421 -0.391
|
|
0.817 -0.415 237.061
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-236.659 -19.301 -3.982
|
|
-19.364 -319.280 3.181
|
|
-3.973 3.198 -69.592
|
|
|
|
Total shielding tensor (ppm):
|
|
31.701 -21.128 -3.156
|
|
-21.213 -58.860 2.790
|
|
-3.156 2.783 167.470
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.789 260.018 237.034 iso= 255.280
|
|
sPSO -232.487 -323.600 -69.443 iso= -208.510
|
|
--------------- --------------- ---------------
|
|
Total 36.302 -63.582 167.591 iso= 46.770
|
|
|
|
Orientation:
|
|
X -0.9755897 0.2181144 -0.0255125
|
|
Y 0.2177974 0.9758842 0.0146414
|
|
Z -0.0280908 -0.0087274 0.9995673
|
|
|
|
--------------
|
|
Nucleus 2C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
260.776 -2.517 0.645
|
|
-2.524 267.984 -0.521
|
|
0.662 -0.518 236.962
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-315.162 -26.204 -5.889
|
|
-26.190 -240.833 1.852
|
|
-5.897 1.851 -69.546
|
|
|
|
Total shielding tensor (ppm):
|
|
-54.386 -28.721 -5.244
|
|
-28.714 27.151 1.331
|
|
-5.235 1.332 167.416
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.793 259.991 236.938 iso= 255.241
|
|
sPSO -232.605 -323.568 -69.368 iso= -208.514
|
|
--------------- --------------- ---------------
|
|
Total 36.188 -63.576 167.570 iso= 46.727
|
|
|
|
Orientation:
|
|
X -0.3011559 0.9532350 -0.0254566
|
|
Y 0.9533281 0.3015780 0.0147039
|
|
Z -0.0216935 0.0198403 0.9995678
|
|
|
|
--------------
|
|
Nucleus 3C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
263.987 4.372 0.623
|
|
4.388 264.788 -0.296
|
|
0.618 -0.297 237.025
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-281.811 45.240 -6.075
|
|
45.298 -273.935 4.156
|
|
-6.075 4.159 -69.610
|
|
|
|
Total shielding tensor (ppm):
|
|
-17.824 49.612 -5.452
|
|
49.687 -9.146 3.860
|
|
-5.457 3.862 167.415
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.787 260.008 237.005 iso= 255.267
|
|
sPSO -232.440 -323.522 -69.394 iso= -208.452
|
|
--------------- --------------- ---------------
|
|
Total 36.348 -63.514 167.610 iso= 46.815
|
|
|
|
Orientation:
|
|
X 0.6742817 -0.7380343 -0.0254870
|
|
Y 0.7384471 0.6741512 0.0146973
|
|
Z 0.0063350 -0.0287309 0.9995671
|
|
|
|
--------------
|
|
Nucleus 4C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.361 -1.829 0.827
|
|
-1.850 260.418 -0.391
|
|
0.818 -0.415 237.038
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-236.739 -19.286 -3.986
|
|
-19.365 -319.271 3.181
|
|
-3.976 3.199 -69.558
|
|
|
|
Total shielding tensor (ppm):
|
|
31.623 -21.115 -3.159
|
|
-21.215 -58.853 2.790
|
|
-3.159 2.783 167.481
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.792 260.014 237.011 iso= 255.272
|
|
sPSO -232.567 -323.591 -69.409 iso= -208.522
|
|
--------------- --------------- ---------------
|
|
Total 36.225 -63.577 167.602 iso= 46.750
|
|
|
|
Orientation:
|
|
X -0.9754997 0.2185163 -0.0255128
|
|
Y 0.2181994 0.9757944 0.0146401
|
|
Z -0.0280943 -0.0087145 0.9995673
|
|
|
|
--------------
|
|
Nucleus 5C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
260.779 -2.516 0.645
|
|
-2.523 267.982 -0.520
|
|
0.661 -0.518 236.987
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-315.173 -26.252 -5.888
|
|
-26.225 -240.762 1.849
|
|
-5.896 1.848 -69.590
|
|
|
|
Total shielding tensor (ppm):
|
|
-54.394 -28.768 -5.243
|
|
-28.748 27.220 1.329
|
|
-5.235 1.330 167.397
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.791 259.995 236.963 iso= 255.249
|
|
sPSO -232.518 -323.595 -69.413 iso= -208.509
|
|
--------------- --------------- ---------------
|
|
Total 36.273 -63.600 167.550 iso= 46.741
|
|
|
|
Orientation:
|
|
X -0.3014751 0.9531341 -0.0254578
|
|
Y 0.9532271 0.3018972 0.0147037
|
|
Z -0.0217002 0.0198343 0.9995678
|
|
|
|
--------------
|
|
Nucleus 6H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
35.649 -8.277 0.506
|
|
-8.279 34.190 -0.411
|
|
0.506 -0.412 20.574
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-10.512 10.016 -0.420
|
|
10.023 -8.743 0.387
|
|
-0.420 0.387 0.186
|
|
|
|
Total shielding tensor (ppm):
|
|
25.137 1.740 0.086
|
|
1.744 25.447 -0.025
|
|
0.086 -0.025 20.761
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.555 43.248 26.610 iso= 30.138
|
|
sPSO 0.203 -19.703 0.431 iso= -6.356
|
|
--------------- --------------- ---------------
|
|
Total 20.758 23.545 27.041 iso= 23.781
|
|
|
|
Orientation:
|
|
X -0.0255239 -0.7372572 -0.6751299
|
|
Y 0.0147583 0.6749984 -0.7376716
|
|
Z 0.9995653 -0.0287921 -0.0063479
|
|
|
|
--------------
|
|
Nucleus 7H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
27.388 3.520 0.123
|
|
3.521 42.466 -0.231
|
|
0.117 -0.235 20.566
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-0.503 -4.260 0.044
|
|
-4.260 -18.765 0.169
|
|
0.050 0.173 0.218
|
|
|
|
Total shielding tensor (ppm):
|
|
26.885 -0.740 0.167
|
|
-0.739 23.702 -0.062
|
|
0.167 -0.061 20.784
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.560 43.250 26.611 iso= 30.140
|
|
sPSO 0.219 -19.711 0.442 iso= -6.350
|
|
--------------- --------------- ---------------
|
|
Total 20.779 23.538 27.053 iso= 23.790
|
|
|
|
Orientation:
|
|
X -0.0255493 -0.2162016 0.9760144
|
|
Y 0.0146983 -0.9763088 -0.2158821
|
|
Z 0.9995655 0.0088301 0.0281218
|
|
|
|
--------------
|
|
Nucleus 8H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
41.729 4.777 0.469
|
|
4.777 28.117 0.011
|
|
0.470 0.014 20.575
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-17.865 -5.784 -0.375
|
|
-5.788 -1.372 -0.124
|
|
-0.377 -0.128 0.212
|
|
|
|
Total shielding tensor (ppm):
|
|
23.864 -1.007 0.094
|
|
-1.011 26.745 -0.114
|
|
0.093 -0.114 20.787
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.564 43.247 26.611 iso= 30.140
|
|
sPSO 0.220 -19.700 0.456 iso= -6.342
|
|
--------------- --------------- ---------------
|
|
Total 20.783 23.547 27.066 iso= 23.799
|
|
|
|
Orientation:
|
|
X -0.0255366 -0.9532534 0.3010910
|
|
Y 0.0147612 -0.3015159 -0.9533469
|
|
Z 0.9995649 -0.0199008 0.0217708
|
|
|
|
--------------
|
|
Nucleus 9H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
35.649 -8.277 0.506
|
|
-8.280 34.191 -0.411
|
|
0.506 -0.412 20.578
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-10.516 10.019 -0.420
|
|
10.025 -8.746 0.387
|
|
-0.420 0.387 0.184
|
|
|
|
Total shielding tensor (ppm):
|
|
25.134 1.742 0.086
|
|
1.746 25.444 -0.025
|
|
0.086 -0.025 20.763
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.559 43.249 26.610 iso= 30.139
|
|
sPSO 0.201 -19.708 0.430 iso= -6.359
|
|
--------------- --------------- ---------------
|
|
Total 20.760 23.541 27.040 iso= 23.780
|
|
|
|
Orientation:
|
|
X -0.0255241 -0.7372368 -0.6751522
|
|
Y 0.0147584 0.6750207 -0.7376511
|
|
Z 0.9995653 -0.0287920 -0.0063488
|
|
|
|
--------------
|
|
Nucleus 10H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
27.389 3.522 0.123
|
|
3.523 42.466 -0.231
|
|
0.117 -0.235 20.564
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-0.504 -4.262 0.044
|
|
-4.263 -18.760 0.169
|
|
0.050 0.173 0.218
|
|
|
|
Total shielding tensor (ppm):
|
|
26.885 -0.740 0.167
|
|
-0.740 23.706 -0.062
|
|
0.167 -0.062 20.783
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.558 43.250 26.612 iso= 30.140
|
|
sPSO 0.220 -19.708 0.442 iso= -6.348
|
|
--------------- --------------- ---------------
|
|
Total 20.777 23.542 27.054 iso= 23.791
|
|
|
|
Orientation:
|
|
X -0.0255495 -0.2166012 0.9759258
|
|
Y 0.0146979 -0.9762203 -0.2162818
|
|
Z 0.9995655 0.0088182 0.0281255
|
|
|
|
--------------
|
|
Nucleus 11H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
41.727 4.778 0.469
|
|
4.778 28.116 0.011
|
|
0.470 0.014 20.580
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-17.867 -5.787 -0.375
|
|
-5.790 -1.373 -0.124
|
|
-0.377 -0.128 0.208
|
|
|
|
Total shielding tensor (ppm):
|
|
23.861 -1.009 0.094
|
|
-1.013 26.743 -0.114
|
|
0.093 -0.114 20.788
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 20.568 43.246 26.609 iso= 30.141
|
|
sPSO 0.216 -19.704 0.456 iso= -6.344
|
|
--------------- --------------- ---------------
|
|
Total 20.784 23.542 27.065 iso= 23.797
|
|
|
|
Orientation:
|
|
X -0.0255353 -0.9531575 0.3013948
|
|
Y 0.0147614 -0.3018197 -0.9532507
|
|
Z 0.9995649 -0.0198926 0.0217771
|
|
|
|
|
|
|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
|
|
|
|
Nucleus Element Isotropic Anisotropy
|
|
------- ------- ------------ ------------
|
|
0 C 46.799 181.231
|
|
1 C 46.770 181.231
|
|
2 C 46.727 181.264
|
|
3 C 46.815 181.193
|
|
4 C 46.750 181.278
|
|
5 C 46.741 181.214
|
|
6 H 23.781 4.889
|
|
7 H 23.790 4.894
|
|
8 H 23.799 4.901
|
|
9 H 23.780 4.889
|
|
10 H 23.791 4.894
|
|
11 H 23.797 4.902
|
|
|
|
|
|
NMR shielding tensor and spin rotation calculation done in 0.4 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 52.4 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
|
|
|
|
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
|
|
List of essential papers. We consider these as the minimum necessary citations
|
|
|
|
1. Neese, F.
|
|
Software update: the ORCA program system, version 6.0
|
|
WIRES Comput. Molec. Sci. 2025 15(1), e70019
|
|
doi.org/10.1002/wcms.7019
|
|
|
|
List of papers to cite with high priority. The work reported in these papers was absolutely
|
|
necessary for this run to complete.
|
|
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
|
|
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
|
|
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
|
|
|
|
1. Neese, F.
|
|
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
|
|
doi.org/10.1002/jcc.10318
|
|
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
|
|
4. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
|
|
List of suggested additional citations. These are papers that are important in the 'surrounding' of
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
|
|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
|
List of optional additional citations
|
|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
|
|
|
|
Sum of individual times ... 34.613 sec (= 0.577 min)
|
|
Startup calculation ... 1.813 sec (= 0.030 min) 5.2 %
|
|
SCF iterations ... 13.619 sec (= 0.227 min) 39.3 %
|
|
Property integrals ... 15.875 sec (= 0.265 min) 45.9 %
|
|
SCF Response ... 2.136 sec (= 0.036 min) 6.2 %
|
|
Property calculations ... 1.170 sec (= 0.020 min) 3.4 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 35 seconds 340 msec
|