2250 lines
98 KiB
Plaintext
2250 lines
98 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 11:20:30 2026
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* Host name: algochem-pc1
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* Process ID: 12556
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* Working dir.: /home/kilian/NMRProject/Butadien/Butadien
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcJ-3
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F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
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----- AuxJ basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxC basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxJK basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxX basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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================================================================================
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WARNINGS
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Please study these warnings very carefully!
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================================================================================
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_sscc.inp
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| 1> ! PBE pcJ-3 autoaux tightscf
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| 2>
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| 3> *xyzfile 0 1 orca_opt.xyz
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| 4>
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| 5> %PAL NPROCS 10 END
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| 6>
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| 7> %eprnmr
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| 8> Nuclei = all H {ssall}
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| 9> end
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| 10>
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| 11> ****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 1.846700 -0.240964 -0.073017
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C 0.633985 0.276284 0.227508
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C -0.634243 -0.276659 -0.227752
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C -1.846582 0.241242 0.073206
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H 2.777660 0.214768 0.296206
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H 1.942651 -1.141911 -0.701669
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H 0.574276 1.180580 0.860583
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H -0.574677 -1.180969 -0.860826
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H -2.777542 -0.214564 -0.296080
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H -1.942229 1.142192 0.701841
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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 3.489757 -0.455356 -0.137982
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1 C 6.0000 0 12.011 1.198058 0.522101 0.429928
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2 C 6.0000 0 12.011 -1.198546 -0.522810 -0.430389
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3 C 6.0000 0 12.011 -3.489534 0.455881 0.138339
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4 H 1.0000 0 1.008 5.249017 0.405853 0.559748
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5 H 1.0000 0 1.008 3.671078 -2.157899 -1.325962
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6 H 1.0000 0 1.008 1.085224 2.230973 1.626266
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7 H 1.0000 0 1.008 -1.085982 -2.231708 -1.626725
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8 H 1.0000 0 1.008 -5.248794 -0.405467 -0.559510
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9 H 1.0000 0 1.008 -3.670281 2.158430 1.326287
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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 1.352234609953 0.00000000 0.00000000
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C 2 1 0 1.456506055200 124.48640731 0.00000000
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C 3 2 1 1.352243696412 124.44962063 180.00193278
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H 1 2 3 1.100319863109 121.72071430 179.99864268
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H 1 2 3 1.102776236738 121.14663754 0.00000000
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H 2 1 3 1.105486488349 119.24918564 179.99912549
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H 3 2 1 1.105489653471 116.27181179 0.00000000
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H 4 3 2 1.100371655865 121.67967097 180.00069990
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H 4 3 2 1.102742587522 121.16777131 0.00000000
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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 2.555353081620 0.00000000 0.00000000
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C 2 1 0 2.752397556725 124.48640731 0.00000000
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C 3 2 1 2.555370252540 124.44962063 180.00193278
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H 1 2 3 2.079303200990 121.72071430 179.99864268
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H 1 2 3 2.083945074431 121.14663754 0.00000000
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H 2 1 3 2.089066707730 119.24918564 179.99912549
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H 3 2 1 2.089072688944 116.27181179 0.00000000
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H 4 3 2 2.079401075115 121.67967097 180.00069990
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H 4 3 2 2.083881486628 121.16777131 0.00000000
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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 : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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---------------------------------
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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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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---------------------------------
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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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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----------------------------------
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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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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---------------------------------
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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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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************************************************************
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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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- 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 ... 10
|
|
Number of basis functions ... 598
|
|
Number of shells ... 190
|
|
Maximum angular momentum ... 4
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 3028
|
|
# of shells in Aux-J ... 704
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 3028
|
|
# of shells in Aux-JK ... 704
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 3028
|
|
# of shells in Aux-C ... 704
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 190
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 18145
|
|
Shell pairs after pre-screening ... 14553
|
|
Total number of primitive shell pairs ... 34072
|
|
Primitive shell pairs kept ... 22569
|
|
la=0 lb=0: 2126 shell pairs
|
|
la=1 lb=0: 3386 shell pairs
|
|
la=1 lb=1: 1402 shell pairs
|
|
la=2 lb=0: 2136 shell pairs
|
|
la=2 lb=1: 1732 shell pairs
|
|
la=2 lb=2: 559 shell pairs
|
|
la=3 lb=0: 1038 shell pairs
|
|
la=3 lb=1: 832 shell pairs
|
|
la=3 lb=2: 526 shell pairs
|
|
la=3 lb=3: 138 shell pairs
|
|
la=4 lb=0: 258 shell pairs
|
|
la=4 lb=1: 206 shell pairs
|
|
la=4 lb=2: 138 shell pairs
|
|
la=4 lb=3: 66 shell pairs
|
|
la=4 lb=4: 10 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 598 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 25.10
|
|
MB left = 4070.90
|
|
MB needed = 5.47
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792109391748 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 1.907e-05
|
|
Time for diagonalization ... 0.031 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.014 sec
|
|
Total time needed ... 0.047 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
Diffuse basis detected: some atoms will have their outermost
|
|
angular grid increased by 1.
|
|
|
|
Total number of grid points ... 46242
|
|
Total number of batches ... 726
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4624
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.2 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 43.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... PBE
|
|
PBE kappa parameter XKappa .... 0.804000
|
|
PBE mue parameter XMuePBE .... 0.219520
|
|
Correlation Functional Correlation .... PBE
|
|
PBE beta parameter CBetaPBE .... 0.066725
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 6.400000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 3028
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 30
|
|
Basis Dimension Dim .... 598
|
|
Nuclear Repulsion ENuc .... 102.7921093917 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.0 sec)
|
|
Making the grid ... done ( 0.0 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.1 sec)
|
|
promolecular density results
|
|
# of electrons = 29.998959438
|
|
EX = -22.133793525
|
|
EC = -0.942470938
|
|
EX+EC = -23.076264463
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.2 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 0.7 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 38.7 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -155.7289873214573390 0.00e+00 8.95e-04 2.60e-02 1.35e-01 0.700 1.1
|
|
2 -155.7843961355488318 -5.54e-02 6.39e-04 1.58e-02 6.69e-02 0.700 1.0
|
|
***Turning on AO-DIIS***
|
|
3 -155.8051399866555471 -2.07e-02 2.60e-04 4.43e-03 2.25e-02 0.700 1.0
|
|
4 -155.8167673868853740 -1.16e-02 4.36e-04 8.05e-03 9.13e-03 0.000 0.8
|
|
5 -155.8425950907444530 -2.58e-02 1.04e-04 1.74e-03 6.59e-03 0.000 0.9
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -155.8428885692176777 -2.93e-04 3.89e-05 5.48e-04 1.66e-03 0.9
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -155.8429126115272538 -2.40e-05 3.39e-05 5.46e-04 4.60e-04 1.1
|
|
8 -155.8429046892565566 7.92e-06 1.58e-05 3.44e-04 1.22e-03 1.0
|
|
9 -155.8429162707596447 -1.16e-05 7.55e-06 9.70e-05 9.09e-05 0.8
|
|
10 -155.8429158706551902 4.00e-07 3.19e-06 7.55e-05 9.45e-05 0.7
|
|
11 -155.8429164880860753 -6.17e-07 8.52e-07 1.83e-05 5.94e-06 0.7
|
|
12 -155.8429164476399933 4.04e-08 3.24e-07 4.71e-06 3.43e-06 0.8
|
|
13 -155.8429164615654372 -1.39e-08 5.31e-07 1.05e-05 4.57e-07 0.7
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -155.84291646273812 Eh -4240.70135 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 102.79210939174835 Eh 2797.11550 eV
|
|
Electronic Energy : -258.63502585448646 Eh -7037.81685 eV
|
|
One Electron Energy: -411.65123540808514 Eh -11201.59959 eV
|
|
Two Electron Energy: 153.01620955359869 Eh 4163.78274 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -310.75963281446889 Eh -8456.19951 eV
|
|
Kinetic Energy : 154.91671635173080 Eh 4215.49816 eV
|
|
Virial Ratio : 2.00597869702392
|
|
|
|
DFT components:
|
|
N(Alpha) : 15.000003868998 electrons
|
|
N(Beta) : 15.000003868998 electrons
|
|
N(Total) : 30.000007737996 electrons
|
|
E(X) : -22.663179613701 Eh
|
|
E(C) : -0.948031473510 Eh
|
|
E(XC) : -23.611211087210 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 1.3925e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.0473e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 5.3112e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.6645e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 4.5742e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.6650e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.900068 -269.3945
|
|
1 2.0000 -9.899833 -269.3882
|
|
2 2.0000 -9.891041 -269.1489
|
|
3 2.0000 -9.891027 -269.1485
|
|
4 2.0000 -0.732443 -19.9308
|
|
5 2.0000 -0.663721 -18.0608
|
|
6 2.0000 -0.546988 -14.8843
|
|
7 2.0000 -0.495833 -13.4923
|
|
8 2.0000 -0.417757 -11.3677
|
|
9 2.0000 -0.413985 -11.2651
|
|
10 2.0000 -0.349349 -9.5063
|
|
11 2.0000 -0.341885 -9.3032
|
|
12 2.0000 -0.305763 -8.3202
|
|
13 2.0000 -0.296177 -8.0594
|
|
14 2.0000 -0.214482 -5.8364
|
|
15 0.0000 -0.073240 -1.9930
|
|
16 0.0000 0.002058 0.0560
|
|
17 0.0000 0.006099 0.1660
|
|
18 0.0000 0.007224 0.1966
|
|
19 0.0000 0.010851 0.2953
|
|
20 0.0000 0.045400 1.2354
|
|
21 0.0000 0.048075 1.3082
|
|
22 0.0000 0.058239 1.5848
|
|
23 0.0000 0.072403 1.9702
|
|
24 0.0000 0.079316 2.1583
|
|
25 0.0000 0.086698 2.3592
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.219190
|
|
1 C : -0.064971
|
|
2 C : -0.064889
|
|
3 C : -0.219232
|
|
4 H : 0.109048
|
|
5 H : 0.092145
|
|
6 H : 0.082912
|
|
7 H : 0.082941
|
|
8 H : 0.109015
|
|
9 H : 0.092222
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.224096 s : 3.224096
|
|
pz : 0.971426 p : 2.928334
|
|
px : 0.975559
|
|
py : 0.981349
|
|
dz2 : 0.004420 d : 0.060999
|
|
dxz : 0.013872
|
|
dyz : 0.008261
|
|
dx2y2 : 0.018987
|
|
dxy : 0.015458
|
|
f0 : 0.000719 f : 0.005333
|
|
f+1 : 0.000563
|
|
f-1 : 0.000321
|
|
f+2 : 0.000981
|
|
f-2 : 0.000798
|
|
f+3 : 0.001080
|
|
f-3 : 0.000871
|
|
g0 : 0.000026 g : 0.000428
|
|
g+1 : 0.000043
|
|
g-1 : 0.000009
|
|
g+2 : 0.000035
|
|
g-2 : 0.000021
|
|
g+3 : 0.000028
|
|
g-3 : 0.000099
|
|
g+4 : 0.000077
|
|
g-4 : 0.000091
|
|
|
|
1 C s : 3.162328 s : 3.162328
|
|
pz : 0.939412 p : 2.784219
|
|
px : 0.896818
|
|
py : 0.947988
|
|
dz2 : 0.009404 d : 0.110031
|
|
dxz : 0.028679
|
|
dyz : 0.010717
|
|
dx2y2 : 0.034658
|
|
dxy : 0.026572
|
|
f0 : 0.000794 f : 0.007903
|
|
f+1 : 0.001058
|
|
f-1 : 0.000474
|
|
f+2 : 0.001281
|
|
f-2 : 0.001134
|
|
f+3 : 0.002066
|
|
f-3 : 0.001096
|
|
g0 : 0.000039 g : 0.000491
|
|
g+1 : 0.000044
|
|
g-1 : 0.000009
|
|
g+2 : 0.000045
|
|
g-2 : 0.000029
|
|
g+3 : 0.000037
|
|
g-3 : 0.000100
|
|
g+4 : 0.000097
|
|
g-4 : 0.000091
|
|
|
|
2 C s : 3.162247 s : 3.162247
|
|
pz : 0.939392 p : 2.784230
|
|
px : 0.896889
|
|
py : 0.947950
|
|
dz2 : 0.009405 d : 0.110017
|
|
dxz : 0.028670
|
|
dyz : 0.010718
|
|
dx2y2 : 0.034659
|
|
dxy : 0.026565
|
|
f0 : 0.000793 f : 0.007903
|
|
f+1 : 0.001058
|
|
f-1 : 0.000475
|
|
f+2 : 0.001280
|
|
f-2 : 0.001135
|
|
f+3 : 0.002066
|
|
f-3 : 0.001096
|
|
g0 : 0.000039 g : 0.000491
|
|
g+1 : 0.000044
|
|
g-1 : 0.000009
|
|
g+2 : 0.000045
|
|
g-2 : 0.000029
|
|
g+3 : 0.000037
|
|
g-3 : 0.000100
|
|
g+4 : 0.000097
|
|
g-4 : 0.000091
|
|
|
|
3 C s : 3.224162 s : 3.224162
|
|
pz : 0.971385 p : 2.928313
|
|
px : 0.975626
|
|
py : 0.981302
|
|
dz2 : 0.004422 d : 0.060996
|
|
dxz : 0.013868
|
|
dyz : 0.008262
|
|
dx2y2 : 0.018990
|
|
dxy : 0.015454
|
|
f0 : 0.000719 f : 0.005333
|
|
f+1 : 0.000563
|
|
f-1 : 0.000321
|
|
f+2 : 0.000981
|
|
f-2 : 0.000799
|
|
f+3 : 0.001080
|
|
f-3 : 0.000870
|
|
g0 : 0.000026 g : 0.000428
|
|
g+1 : 0.000043
|
|
g-1 : 0.000009
|
|
g+2 : 0.000035
|
|
g-2 : 0.000021
|
|
g+3 : 0.000028
|
|
g-3 : 0.000099
|
|
g+4 : 0.000077
|
|
g-4 : 0.000091
|
|
|
|
4 H s : 0.842723 s : 0.842723
|
|
pz : 0.016693 p : 0.044419
|
|
px : 0.013679
|
|
py : 0.014048
|
|
dz2 : 0.000462 d : 0.003782
|
|
dxz : 0.001012
|
|
dyz : 0.000378
|
|
dx2y2 : 0.001033
|
|
dxy : 0.000896
|
|
f0 : 0.000001 f : 0.000028
|
|
f+1 : 0.000006
|
|
f-1 : 0.000002
|
|
f+2 : 0.000005
|
|
f-2 : 0.000003
|
|
f+3 : 0.000008
|
|
f-3 : 0.000003
|
|
|
|
5 H s : 0.858885 s : 0.858885
|
|
pz : 0.017495 p : 0.045130
|
|
px : 0.011042
|
|
py : 0.016594
|
|
dz2 : 0.000962 d : 0.003811
|
|
dxz : 0.000529
|
|
dyz : 0.000688
|
|
dx2y2 : 0.000614
|
|
dxy : 0.001017
|
|
f0 : 0.000002 f : 0.000029
|
|
f+1 : 0.000001
|
|
f-1 : 0.000012
|
|
f+2 : 0.000001
|
|
f-2 : 0.000006
|
|
f+3 : 0.000004
|
|
f-3 : 0.000003
|
|
|
|
6 H s : 0.869477 s : 0.869477
|
|
pz : 0.016457 p : 0.043725
|
|
px : 0.011631
|
|
py : 0.015637
|
|
dz2 : 0.000983 d : 0.003858
|
|
dxz : 0.000585
|
|
dyz : 0.000594
|
|
dx2y2 : 0.000606
|
|
dxy : 0.001089
|
|
f0 : 0.000001 f : 0.000028
|
|
f+1 : 0.000001
|
|
f-1 : 0.000012
|
|
f+2 : 0.000000
|
|
f-2 : 0.000006
|
|
f+3 : 0.000005
|
|
f-3 : 0.000003
|
|
|
|
7 H s : 0.869460 s : 0.869460
|
|
pz : 0.016455 p : 0.043714
|
|
px : 0.011624
|
|
py : 0.015636
|
|
dz2 : 0.000983 d : 0.003857
|
|
dxz : 0.000585
|
|
dyz : 0.000594
|
|
dx2y2 : 0.000606
|
|
dxy : 0.001089
|
|
f0 : 0.000001 f : 0.000028
|
|
f+1 : 0.000001
|
|
f-1 : 0.000012
|
|
f+2 : 0.000000
|
|
f-2 : 0.000006
|
|
f+3 : 0.000005
|
|
f-3 : 0.000003
|
|
|
|
8 H s : 0.842760 s : 0.842760
|
|
pz : 0.016692 p : 0.044416
|
|
px : 0.013677
|
|
py : 0.014046
|
|
dz2 : 0.000462 d : 0.003782
|
|
dxz : 0.001012
|
|
dyz : 0.000378
|
|
dx2y2 : 0.001033
|
|
dxy : 0.000897
|
|
f0 : 0.000001 f : 0.000028
|
|
f+1 : 0.000006
|
|
f-1 : 0.000002
|
|
f+2 : 0.000005
|
|
f-2 : 0.000003
|
|
f+3 : 0.000008
|
|
f-3 : 0.000003
|
|
|
|
9 H s : 0.858811 s : 0.858811
|
|
pz : 0.017493 p : 0.045128
|
|
px : 0.011044
|
|
py : 0.016591
|
|
dz2 : 0.000962 d : 0.003811
|
|
dxz : 0.000529
|
|
dyz : 0.000688
|
|
dx2y2 : 0.000614
|
|
dxy : 0.001017
|
|
f0 : 0.000002 f : 0.000029
|
|
f+1 : 0.000001
|
|
f-1 : 0.000012
|
|
f+2 : 0.000001
|
|
f-2 : 0.000006
|
|
f+3 : 0.000004
|
|
f-3 : 0.000003
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.260231
|
|
1 C : 0.044482
|
|
2 C : 0.044553
|
|
3 C : 0.260248
|
|
4 H : -0.111325
|
|
5 H : -0.109038
|
|
6 H : -0.084421
|
|
7 H : -0.084395
|
|
8 H : -0.111304
|
|
9 H : -0.109031
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.627431 s : 2.627431
|
|
pz : 0.839479 p : 2.745783
|
|
px : 1.001538
|
|
py : 0.904766
|
|
dz2 : 0.025393 d : 0.334220
|
|
dxz : 0.066427
|
|
dyz : 0.042260
|
|
dx2y2 : 0.109878
|
|
dxy : 0.090263
|
|
f0 : 0.003157 f : 0.030615
|
|
f+1 : 0.004337
|
|
f-1 : 0.000593
|
|
f+2 : 0.003529
|
|
f-2 : 0.004575
|
|
f+3 : 0.009025
|
|
f-3 : 0.005399
|
|
g0 : 0.000188 g : 0.001719
|
|
g+1 : 0.000258
|
|
g-1 : 0.000064
|
|
g+2 : 0.000107
|
|
g-2 : 0.000177
|
|
g+3 : 0.000140
|
|
g-3 : 0.000245
|
|
g+4 : 0.000336
|
|
g-4 : 0.000205
|
|
|
|
1 C s : 2.617553 s : 2.617553
|
|
pz : 0.836794 p : 2.748305
|
|
px : 1.010790
|
|
py : 0.900722
|
|
dz2 : 0.044360 d : 0.538779
|
|
dxz : 0.125840
|
|
dyz : 0.062905
|
|
dx2y2 : 0.165786
|
|
dxy : 0.139888
|
|
f0 : 0.003931 f : 0.048374
|
|
f+1 : 0.008121
|
|
f-1 : 0.000861
|
|
f+2 : 0.005203
|
|
f-2 : 0.007553
|
|
f+3 : 0.015582
|
|
f-3 : 0.007124
|
|
g0 : 0.000295 g : 0.002507
|
|
g+1 : 0.000342
|
|
g-1 : 0.000081
|
|
g+2 : 0.000154
|
|
g-2 : 0.000233
|
|
g+3 : 0.000239
|
|
g-3 : 0.000327
|
|
g+4 : 0.000532
|
|
g-4 : 0.000304
|
|
|
|
2 C s : 2.617563 s : 2.617563
|
|
pz : 0.836804 p : 2.748285
|
|
px : 1.010715
|
|
py : 0.900767
|
|
dz2 : 0.044361 d : 0.538717
|
|
dxz : 0.125795
|
|
dyz : 0.062925
|
|
dx2y2 : 0.165784
|
|
dxy : 0.139853
|
|
f0 : 0.003929 f : 0.048376
|
|
f+1 : 0.008123
|
|
f-1 : 0.000860
|
|
f+2 : 0.005199
|
|
f-2 : 0.007560
|
|
f+3 : 0.015585
|
|
f-3 : 0.007120
|
|
g0 : 0.000295 g : 0.002506
|
|
g+1 : 0.000341
|
|
g-1 : 0.000081
|
|
g+2 : 0.000154
|
|
g-2 : 0.000233
|
|
g+3 : 0.000239
|
|
g-3 : 0.000327
|
|
g+4 : 0.000532
|
|
g-4 : 0.000304
|
|
|
|
3 C s : 2.627436 s : 2.627436
|
|
pz : 0.839473 p : 2.745761
|
|
px : 1.001484
|
|
py : 0.904803
|
|
dz2 : 0.025404 d : 0.334219
|
|
dxz : 0.066400
|
|
dyz : 0.042279
|
|
dx2y2 : 0.109903
|
|
dxy : 0.090232
|
|
f0 : 0.003156 f : 0.030617
|
|
f+1 : 0.004339
|
|
f-1 : 0.000593
|
|
f+2 : 0.003526
|
|
f-2 : 0.004581
|
|
f+3 : 0.009027
|
|
f-3 : 0.005395
|
|
g0 : 0.000188 g : 0.001719
|
|
g+1 : 0.000257
|
|
g-1 : 0.000064
|
|
g+2 : 0.000107
|
|
g-2 : 0.000177
|
|
g+3 : 0.000140
|
|
g-3 : 0.000246
|
|
g+4 : 0.000335
|
|
g-4 : 0.000205
|
|
|
|
4 H s : 0.814327 s : 0.814327
|
|
pz : 0.071842 p : 0.237584
|
|
px : 0.093378
|
|
py : 0.072363
|
|
dz2 : 0.007402 d : 0.057817
|
|
dxz : 0.014115
|
|
dyz : 0.005318
|
|
dx2y2 : 0.016856
|
|
dxy : 0.014125
|
|
f0 : 0.000111 f : 0.001596
|
|
f+1 : 0.000292
|
|
f-1 : 0.000067
|
|
f+2 : 0.000213
|
|
f-2 : 0.000224
|
|
f+3 : 0.000431
|
|
f-3 : 0.000258
|
|
|
|
5 H s : 0.811585 s : 0.811585
|
|
pz : 0.082711 p : 0.237859
|
|
px : 0.055345
|
|
py : 0.099803
|
|
dz2 : 0.012337 d : 0.058006
|
|
dxz : 0.007440
|
|
dyz : 0.013168
|
|
dx2y2 : 0.010133
|
|
dxy : 0.014928
|
|
f0 : 0.000109 f : 0.001588
|
|
f+1 : 0.000029
|
|
f-1 : 0.000444
|
|
f+2 : 0.000233
|
|
f-2 : 0.000338
|
|
f+3 : 0.000262
|
|
f-3 : 0.000173
|
|
|
|
6 H s : 0.796267 s : 0.796267
|
|
pz : 0.078538 p : 0.227501
|
|
px : 0.050564
|
|
py : 0.098399
|
|
dz2 : 0.012080 d : 0.059044
|
|
dxz : 0.007579
|
|
dyz : 0.013845
|
|
dx2y2 : 0.010391
|
|
dxy : 0.015149
|
|
f0 : 0.000113 f : 0.001608
|
|
f+1 : 0.000026
|
|
f-1 : 0.000436
|
|
f+2 : 0.000245
|
|
f-2 : 0.000347
|
|
f+3 : 0.000271
|
|
f-3 : 0.000170
|
|
|
|
7 H s : 0.796293 s : 0.796293
|
|
pz : 0.078530 p : 0.227461
|
|
px : 0.050545
|
|
py : 0.098386
|
|
dz2 : 0.012079 d : 0.059034
|
|
dxz : 0.007577
|
|
dyz : 0.013844
|
|
dx2y2 : 0.010389
|
|
dxy : 0.015145
|
|
f0 : 0.000113 f : 0.001608
|
|
f+1 : 0.000026
|
|
f-1 : 0.000436
|
|
f+2 : 0.000245
|
|
f-2 : 0.000347
|
|
f+3 : 0.000271
|
|
f-3 : 0.000170
|
|
|
|
8 H s : 0.814310 s : 0.814310
|
|
pz : 0.071834 p : 0.237581
|
|
px : 0.093397
|
|
py : 0.072350
|
|
dz2 : 0.007403 d : 0.057817
|
|
dxz : 0.014114
|
|
dyz : 0.005317
|
|
dx2y2 : 0.016858
|
|
dxy : 0.014124
|
|
f0 : 0.000111 f : 0.001596
|
|
f+1 : 0.000292
|
|
f-1 : 0.000067
|
|
f+2 : 0.000213
|
|
f-2 : 0.000224
|
|
f+3 : 0.000431
|
|
f-3 : 0.000258
|
|
|
|
9 H s : 0.811593 s : 0.811593
|
|
pz : 0.082706 p : 0.237845
|
|
px : 0.055343
|
|
py : 0.099795
|
|
dz2 : 0.012338 d : 0.058005
|
|
dxz : 0.007438
|
|
dyz : 0.013169
|
|
dx2y2 : 0.010134
|
|
dxy : 0.014927
|
|
f0 : 0.000109 f : 0.001588
|
|
f+1 : 0.000029
|
|
f-1 : 0.000445
|
|
f+2 : 0.000233
|
|
f-2 : 0.000338
|
|
f+3 : 0.000262
|
|
f-3 : 0.000173
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.2192 6.0000 -0.2192 3.9208 3.9208 -0.0000
|
|
1 C 6.0650 6.0000 -0.0650 3.9627 3.9627 -0.0000
|
|
2 C 6.0649 6.0000 -0.0649 3.9627 3.9627 -0.0000
|
|
3 C 6.2192 6.0000 -0.2192 3.9209 3.9209 0.0000
|
|
4 H 0.8910 1.0000 0.1090 1.0260 1.0260 -0.0000
|
|
5 H 0.9079 1.0000 0.0921 1.0412 1.0412 -0.0000
|
|
6 H 0.9171 1.0000 0.0829 1.0371 1.0371 -0.0000
|
|
7 H 0.9171 1.0000 0.0829 1.0370 1.0370 -0.0000
|
|
8 H 0.8910 1.0000 0.1090 1.0260 1.0260 0.0000
|
|
9 H 0.9078 1.0000 0.0922 1.0412 1.0412 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.7586 B( 0-C , 3-C ) : 0.1237 B( 0-C , 4-H ) : 0.9844
|
|
B( 0-C , 5-H ) : 0.9942 B( 1-C , 2-C ) : 1.1380 B( 1-C , 6-H ) : 0.9853
|
|
B( 2-C , 3-C ) : 1.7586 B( 2-C , 7-H ) : 0.9853 B( 3-C , 8-H ) : 0.9844
|
|
B( 3-C , 9-H ) : 0.9942
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 12 sec
|
|
|
|
Total time .... 12.771 sec
|
|
Sum of individual times .... 12.282 sec ( 96.2%)
|
|
|
|
SCF preparation .... 0.544 sec ( 4.3%)
|
|
Fock matrix formation .... 10.037 sec ( 78.6%)
|
|
Startup .... 0.022 sec ( 0.2% of F)
|
|
Split-RI-J .... 7.958 sec ( 79.3% of F)
|
|
XC integration .... 2.315 sec ( 23.1% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.357 sec ( 15.4% of XC)
|
|
Density eval. .... 0.529 sec ( 22.8% of XC)
|
|
XC-Functional eval. .... 0.024 sec ( 1.0% of XC)
|
|
XC-Potential eval. .... 1.051 sec ( 45.4% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.117 sec ( 0.9%)
|
|
Total Energy calculation .... 0.056 sec ( 0.4%)
|
|
Population analysis .... 0.098 sec ( 0.8%)
|
|
Orbital Transformation .... 0.160 sec ( 1.3%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.723 sec ( 5.7%)
|
|
SOSCF solution .... 0.547 sec ( 4.3%)
|
|
Finished LeanSCF after 12.8 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 48.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 598
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... NO
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 6 nuclei)
|
|
Geometric perturbations ... NO ( 10 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0001, -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 ... Nucleus-Orbit integrals done ( 0.6 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 0.4 sec)
|
|
|
|
Property integrals calculated in 1.1 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 47.9 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -155.842916462738
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 598
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... NO
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.000054 -0.000037 -0.000021
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 30 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 12 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 12
|
|
Total number of triplet perturbations ... 28
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 598
|
|
Dimension of the CPSCF-problem ... 8745
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 12
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 3.3338e-17 ( 0.1 sec 12/ 12 done)
|
|
|
|
CP-SCF equations solved in 0.2 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 598
|
|
Dimension of the CPSCF-problem ... 8745
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 28
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 6.4488e-01 ( 1.7 sec 0/ 28 done)
|
|
ITERATION 1: ||err||_max = 9.6307e-02 ( 2.6 sec 0/ 28 done)
|
|
ITERATION 2: ||err||_max = 3.0560e-02 ( 1.9 sec 0/ 28 done)
|
|
ITERATION 3: ||err||_max = 4.5729e-03 ( 1.7 sec 0/ 28 done)
|
|
ITERATION 4: ||err||_max = 7.7612e-04 ( 1.4 sec 10/ 28 done)
|
|
ITERATION 5: ||err||_max = 6.7787e-05 ( 1.0 sec 28/ 28 done)
|
|
|
|
CP-SCF equations solved in 10.2 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 195.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 598
|
|
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 ... -0.000054 -0.000037 -0.000021
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... NO ( 0 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... YES ( 6 nuclei, 14 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 : -155.8429164627381169 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.000411874 -0.000200418 -0.000127711
|
|
Nuclear contribution : 0.000290815 0.000201237 0.000114576
|
|
-----------------------------------------
|
|
Total Dipole Moment : -0.000121060 0.000000819 -0.000013135
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000121773
|
|
Magnitude (Debye) : 0.000309522
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 1.387982 0.145252 0.131491
|
|
Rotational constants in MHz : 41610.647259 4354.533621 3942.004776
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -0.000121 -0.000015 -0.000006
|
|
x,y,z [Debye]: -0.000307 -0.000038 -0.000015
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 14
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 14
|
|
Number of nuclear pairs to calculate PSO terms: 14
|
|
Number of nuclear pairs to calculate FC terms: 14
|
|
Number of nuclear pairs to calculate SD terms: 14
|
|
Number of nuclear pairs to calculate SD/FC terms: 14
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 0.1 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 0.2 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 0.3 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 5
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-6.5524 1.1762 0.8419
|
|
8.8164 -0.5186 4.9014
|
|
6.2156 4.5019 -3.3406
|
|
Paramagnetic contribution to J (Hz):
|
|
6.9453 -0.8866 -0.5535
|
|
-7.4487 1.4327 -3.3239
|
|
-5.1689 -2.9807 3.2380
|
|
Fermi-contact contribution to J (Hz):
|
|
2.7065 0.0000 0.0000
|
|
0.0000 2.7065 0.0000
|
|
0.0000 0.0000 2.7065
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.7628 -1.0273 -0.6753
|
|
0.8054 0.3634 0.4062
|
|
0.6149 0.3112 0.0972
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.0497 0.3753 -0.0261
|
|
0.3753 0.1461 -2.4156
|
|
-0.0261 -2.4156 1.9033
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.8125 -0.3625 -0.4129
|
|
2.5484 4.1300 -0.4319
|
|
1.6355 -0.5832 4.6044
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,5](DSO) -8.403 4.717 -6.726 iso= -3.471
|
|
J[4,5](PSO) 8.472 -2.387 5.531 iso= 3.872
|
|
J[4,5](FC) 2.706 2.706 2.706 iso= 2.706
|
|
J[4,5](SD) 0.805 0.566 -0.147 iso= 0.408
|
|
J[4,5](SD/FC) -2.122 -1.437 3.558 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,5](Total) 1.458 4.165 4.923 iso= 3.516
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 6
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4711
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.8137 0.3427 0.4259
|
|
-5.4149 -1.8527 -0.3730
|
|
-3.6247 -0.0722 -1.9647
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.3304 -1.3102 -1.0562
|
|
4.9164 1.2603 0.2679
|
|
3.3243 -0.0572 1.3777
|
|
Fermi-contact contribution to J (Hz):
|
|
10.6672 0.0000 0.0000
|
|
0.0000 10.6672 0.0000
|
|
0.0000 0.0000 10.6672
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1293 0.2812 0.2127
|
|
-0.3988 -0.0132 0.0723
|
|
-0.2668 0.1087 -0.0836
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2064 0.2556 0.1595
|
|
0.2556 0.0739 -0.0392
|
|
0.1595 -0.0392 0.1330
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
11.0733 -0.4307 -0.2581
|
|
-0.6416 10.1355 -0.0719
|
|
-0.4077 -0.0599 10.1297
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,6](DSO) -3.701 -1.725 3.422 iso= -0.668
|
|
J[4,6](PSO) 2.545 1.244 -2.482 iso= 0.436
|
|
J[4,6](FC) 10.667 10.667 10.667 iso= 10.667
|
|
J[4,6](SD) 0.014 -0.146 0.164 iso= 0.011
|
|
J[4,6](SD/FC) 0.241 0.151 -0.392 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,6](Total) 9.767 10.192 11.379 iso= 10.446
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8112
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.5250 0.9333 0.7755
|
|
2.4978 -2.2175 0.5415
|
|
1.8761 0.4598 -2.3803
|
|
Paramagnetic contribution to J (Hz):
|
|
0.6433 -0.8575 -0.7090
|
|
-2.4170 2.0559 -0.5561
|
|
-1.8061 -0.4747 2.2387
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.7512 0.0000 0.0000
|
|
0.0000 -0.7512 0.0000
|
|
0.0000 0.0000 -0.7512
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0055 -0.0510 -0.0361
|
|
0.0463 0.0008 0.0047
|
|
0.0325 -0.0004 -0.0010
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2199 -0.2219 -0.1836
|
|
-0.2219 0.0668 -0.1583
|
|
-0.1836 -0.1583 0.1531
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.8583 -0.1972 -0.1532
|
|
-0.0948 -0.8452 -0.1682
|
|
-0.0811 -0.1736 -0.7407
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,7](DSO) -2.802 -2.963 0.642 iso= -1.708
|
|
J[4,7](PSO) 2.667 2.892 -0.621 iso= 1.646
|
|
J[4,7](FC) -0.751 -0.751 -0.751 iso= -0.751
|
|
J[4,7](SD) -0.002 -0.000 -0.003 iso= -0.002
|
|
J[4,7](SD/FC) 0.275 0.102 -0.377 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,7](Total) -0.614 -0.720 -1.110 iso= -0.815
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8272
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.3858 0.2963 0.3055
|
|
-1.3220 -1.5575 -0.1284
|
|
-0.8326 -0.0438 -1.5476
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.2577 -0.3183 -0.3112
|
|
1.2919 1.5530 0.1655
|
|
0.8213 0.0813 1.5138
|
|
Fermi-contact contribution to J (Hz):
|
|
0.8322 0.0000 0.0000
|
|
0.0000 0.8322 0.0000
|
|
0.0000 0.0000 0.8322
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.1224 0.1996 0.1334
|
|
-0.2024 -0.0834 -0.0761
|
|
-0.1495 -0.0550 -0.0369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2358 0.2015 0.1235
|
|
0.2015 0.1100 0.0078
|
|
0.1235 0.0078 0.1258
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.6021 0.3791 0.2513
|
|
-0.0309 0.8542 -0.0312
|
|
-0.0373 -0.0096 0.8873
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,9](DSO) 0.520 -1.473 -1.766 iso= -0.906
|
|
J[4,9](PSO) -0.387 1.414 1.783 iso= 0.936
|
|
J[4,9](FC) 0.832 0.832 0.832 iso= 0.832
|
|
J[4,9](SD) -0.120 0.010 -0.133 iso= -0.081
|
|
J[4,9](SD/FC) -0.346 0.114 0.232 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,9](Total) 0.499 0.896 0.949 iso= 0.781
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 5 NUCLEUS B = H 6
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1156
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.1447 -1.8071 -1.2658
|
|
-2.3851 -1.0812 2.8038
|
|
-1.6727 2.8345 -3.3382
|
|
Paramagnetic contribution to J (Hz):
|
|
5.0284 1.4662 1.0357
|
|
1.9629 0.5963 -2.9547
|
|
1.3854 -2.9810 2.9183
|
|
Fermi-contact contribution to J (Hz):
|
|
17.9428 0.0000 0.0000
|
|
0.0000 17.9428 0.0000
|
|
0.0000 0.0000 17.9428
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.4059 -0.0027 0.0220
|
|
0.0708 0.1210 0.1221
|
|
0.0741 0.1181 0.0401
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.2608 0.3533 0.1573
|
|
0.3533 0.6815 0.1954
|
|
0.1573 0.1954 0.5794
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
16.9716 0.0096 -0.0508
|
|
0.0019 18.2604 0.1667
|
|
-0.0560 0.1670 18.1424
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[5,6](DSO) -5.237 -5.244 0.918 iso= -3.188
|
|
J[5,6](PSO) 5.104 4.943 -1.504 iso= 2.848
|
|
J[5,6](FC) 17.943 17.943 17.943 iso= 17.943
|
|
J[5,6](SD) 0.409 -0.047 0.205 iso= 0.189
|
|
J[5,6](SD/FC) -1.249 0.433 0.817 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[5,6](Total) 16.969 18.027 18.379 iso= 17.791
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 5 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5227
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.0271 -2.1940 -1.4457
|
|
2.5589 -0.0847 -0.7452
|
|
1.8976 -0.9938 0.5652
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.2639 2.2449 1.5407
|
|
-2.5898 -0.3705 0.6812
|
|
-1.8602 0.9342 -0.9718
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.6546 0.0000 0.0000
|
|
0.0000 -0.6546 0.0000
|
|
0.0000 0.0000 -0.6546
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0445 0.0983 0.0715
|
|
-0.1064 0.0217 0.0200
|
|
-0.0713 0.0304 0.0039
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.6862 -0.0000 0.0397
|
|
-0.0000 -0.4271 -0.2323
|
|
0.0397 -0.2323 -0.2591
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.8394 0.1492 0.2061
|
|
-0.1374 -1.5152 -0.2762
|
|
0.0058 -0.2616 -1.3164
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[5,7](DSO) 2.835 1.165 -0.493 iso= 1.169
|
|
J[5,7](PSO) -2.120 -1.532 0.046 iso= -1.202
|
|
J[5,7](FC) -0.655 -0.655 -0.655 iso= -0.655
|
|
J[5,7](SD) 0.046 -0.014 0.039 iso= 0.023
|
|
J[5,7](SD/FC) 0.645 -0.097 -0.547 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[5,7](Total) 0.751 -1.133 -1.610 iso= -0.664
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 5 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8275
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.3857 -1.3217 -0.8324
|
|
0.2961 -1.5578 -0.0438
|
|
0.3055 -0.1283 -1.5479
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.2577 1.2917 0.8211
|
|
-0.3181 1.5533 0.0813
|
|
-0.3111 0.1654 1.5142
|
|
Fermi-contact contribution to J (Hz):
|
|
0.8318 0.0000 0.0000
|
|
0.0000 0.8318 0.0000
|
|
0.0000 0.0000 0.8318
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.1225 -0.2024 -0.1495
|
|
0.1996 -0.0834 -0.0550
|
|
0.1334 -0.0761 -0.0369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2357 0.2014 0.1235
|
|
0.2014 0.1099 0.0078
|
|
0.1235 0.0078 0.1258
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.6017 -0.0310 -0.0373
|
|
0.3790 0.8538 -0.0096
|
|
0.2512 -0.0312 0.8870
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[5,8](DSO) 0.143 -1.474 -1.390 iso= -0.907
|
|
J[5,8](PSO) -0.032 1.414 1.428 iso= 0.937
|
|
J[5,8](FC) 0.832 0.832 0.832 iso= 0.832
|
|
J[5,8](SD) -0.120 0.010 -0.133 iso= -0.081
|
|
J[5,8](SD/FC) -0.325 0.114 0.211 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[5,8](Total) 0.499 0.896 0.948 iso= 0.781
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 5 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7201
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.9783 -1.3075 -0.8665
|
|
-1.3078 -1.1061 0.5570
|
|
-0.8666 0.5570 -1.6487
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0533 1.2446 0.8298
|
|
1.2449 1.1349 -0.4906
|
|
0.8300 -0.4906 1.6232
|
|
Fermi-contact contribution to J (Hz):
|
|
0.8157 0.0000 0.0000
|
|
0.0000 0.8157 0.0000
|
|
0.0000 0.0000 0.8157
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.2400 -0.0111 0.0052
|
|
-0.0109 0.1628 0.1169
|
|
0.0052 0.1169 0.0785
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.6582 -0.0426 -0.0707
|
|
-0.0426 0.4031 0.1969
|
|
-0.0707 0.1969 0.2550
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.4724 -0.1166 -0.1022
|
|
-0.1164 1.4104 0.3802
|
|
-0.1021 0.3802 1.1237
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[5,9](DSO) -1.363 -1.995 -0.375 iso= -1.244
|
|
J[5,9](PSO) 1.420 1.925 0.466 iso= 1.270
|
|
J[5,9](FC) 0.816 0.816 0.816 iso= 0.816
|
|
J[5,9](SD) 0.239 -0.004 0.246 iso= 0.160
|
|
J[5,9](SD/FC) -0.660 0.120 0.539 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[5,9](Total) 0.452 0.861 1.693 iso= 1.002
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1401
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.4515 1.6890 1.1591
|
|
1.6889 -0.7185 3.0257
|
|
1.1590 3.0256 -2.7047
|
|
Paramagnetic contribution to J (Hz):
|
|
5.2808 -1.4309 -0.9724
|
|
-1.4309 0.6646 -2.8612
|
|
-0.9724 -2.8611 2.5616
|
|
Fermi-contact contribution to J (Hz):
|
|
11.7707 0.0000 0.0000
|
|
0.0000 11.7707 0.0000
|
|
0.0000 0.0000 11.7707
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0531 -0.0437 -0.0351
|
|
-0.0436 -0.0547 -0.0642
|
|
-0.0351 -0.0642 -0.0136
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.5180 -0.4054 -0.3347
|
|
-0.4054 0.2218 -0.1691
|
|
-0.3347 -0.1691 0.2959
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
11.0289 -0.1910 -0.1831
|
|
-0.1909 11.8839 -0.0688
|
|
-0.1831 -0.0688 11.9098
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,7](DSO) -3.766 -0.215 -4.894 iso= -2.958
|
|
J[6,7](PSO) 3.789 0.092 4.625 iso= 2.836
|
|
J[6,7](FC) 11.771 11.771 11.771 iso= 11.771
|
|
J[6,7](SD) -0.088 -0.067 0.033 iso= -0.040
|
|
J[6,7](SD/FC) -0.757 0.325 0.432 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,7](Total) 10.949 11.906 11.968 iso= 11.608
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8104
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.5246 2.4985 1.8768
|
|
0.9337 -2.2182 0.4598
|
|
0.7759 0.5415 -2.3809
|
|
Paramagnetic contribution to J (Hz):
|
|
0.6430 -2.4176 -1.8067
|
|
-0.8579 2.0565 -0.4747
|
|
-0.7093 -0.5561 2.2392
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.7490 0.0000 0.0000
|
|
0.0000 -0.7490 0.0000
|
|
0.0000 0.0000 -0.7490
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0055 0.0462 0.0325
|
|
-0.0511 0.0007 -0.0004
|
|
-0.0361 0.0047 -0.0011
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2202 -0.2219 -0.1836
|
|
-0.2219 0.0670 -0.1584
|
|
-0.1836 -0.1584 0.1533
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.8563 -0.0948 -0.0811
|
|
-0.1971 -0.8430 -0.1737
|
|
-0.1532 -0.1683 -0.7384
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,8](DSO) -2.802 -3.133 0.812 iso= -1.708
|
|
J[6,8](PSO) 2.667 3.039 -0.768 iso= 1.646
|
|
J[6,8](FC) -0.749 -0.749 -0.749 iso= -0.749
|
|
J[6,8](SD) -0.002 0.000 -0.004 iso= -0.002
|
|
J[6,8](SD/FC) 0.275 0.124 -0.399 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,8](Total) -0.612 -0.718 -1.108 iso= -0.813
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5218
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.0293 2.5588 1.8977
|
|
-2.1958 -0.0835 -0.9945
|
|
-1.4468 -0.7456 0.5667
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.2653 -2.5900 -1.8604
|
|
2.2464 -0.3721 0.9348
|
|
1.5417 0.6816 -0.9737
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.6552 0.0000 0.0000
|
|
0.0000 -0.6552 0.0000
|
|
0.0000 0.0000 -0.6552
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0446 -0.1065 -0.0714
|
|
0.0984 0.0218 0.0304
|
|
0.0716 0.0201 0.0039
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.6871 0.0001 0.0398
|
|
0.0001 -0.4277 -0.2325
|
|
0.0398 -0.2325 -0.2592
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.8407 -0.1376 0.0056
|
|
0.1492 -1.5167 -0.2618
|
|
0.2062 -0.2765 -1.3175
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,9](DSO) 2.975 1.167 -0.630 iso= 1.171
|
|
J[6,9](PSO) -2.249 -1.534 0.172 iso= -1.204
|
|
J[6,9](FC) -0.655 -0.655 -0.655 iso= -0.655
|
|
J[6,9](SD) 0.043 -0.014 0.041 iso= 0.023
|
|
J[6,9](SD/FC) 0.638 -0.097 -0.540 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,9](Total) 0.752 -1.134 -1.611 iso= -0.664
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4709
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.8124 -5.4161 -3.6254
|
|
0.3419 -1.8509 -0.0715
|
|
0.4253 -0.3724 -1.9635
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.3293 4.9174 3.3250
|
|
-1.3095 1.2585 -0.0579
|
|
-1.0557 0.2674 1.3766
|
|
Fermi-contact contribution to J (Hz):
|
|
10.6655 0.0000 0.0000
|
|
0.0000 10.6655 0.0000
|
|
0.0000 0.0000 10.6655
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1295 -0.3988 -0.2668
|
|
0.2811 -0.0132 0.1088
|
|
0.2127 0.0724 -0.0835
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2069 0.2551 0.1591
|
|
0.2551 0.0743 -0.0388
|
|
0.1591 -0.0388 0.1331
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
11.0712 -0.6423 -0.4081
|
|
-0.4314 10.1343 -0.0594
|
|
-0.2586 -0.0714 10.1281
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,8](DSO) -3.709 -1.724 3.430 iso= -0.667
|
|
J[7,8](PSO) 2.551 1.244 -2.489 iso= 0.435
|
|
J[7,8](FC) 10.666 10.666 10.666 iso= 10.666
|
|
J[7,8](SD) 0.014 -0.146 0.165 iso= 0.011
|
|
J[7,8](SD/FC) 0.243 0.151 -0.394 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,8](Total) 9.766 10.190 11.378 iso= 10.445
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1160
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.1457 -2.3831 -1.6713
|
|
-1.8054 -1.0803 2.8348
|
|
-1.2646 2.8041 -3.3377
|
|
Paramagnetic contribution to J (Hz):
|
|
5.0290 1.9612 1.3842
|
|
1.4648 0.5955 -2.9813
|
|
1.0347 -2.9550 2.9179
|
|
Fermi-contact contribution to J (Hz):
|
|
17.9393 0.0000 0.0000
|
|
0.0000 17.9393 0.0000
|
|
0.0000 0.0000 17.9393
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.4059 0.0708 0.0740
|
|
-0.0027 0.1211 0.1180
|
|
0.0221 0.1222 0.0402
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.2596 0.3533 0.1573
|
|
0.3533 0.6806 0.1948
|
|
0.1573 0.1948 0.5793
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
16.9689 0.0022 -0.0558
|
|
0.0099 18.2562 0.1663
|
|
-0.0506 0.1661 18.1390
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,9](DSO) -5.236 -5.244 0.916 iso= -3.188
|
|
J[7,9](PSO) 5.103 4.942 -1.503 iso= 2.847
|
|
J[7,9](FC) 17.939 17.939 17.939 iso= 17.939
|
|
J[7,9](SD) 0.409 -0.047 0.205 iso= 0.189
|
|
J[7,9](SD/FC) -1.249 0.433 0.816 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,9](Total) 16.966 18.023 18.374 iso= 17.788
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-6.5517 1.1775 0.8430
|
|
8.8160 -0.5210 4.9008
|
|
6.2151 4.5011 -3.3425
|
|
Paramagnetic contribution to J (Hz):
|
|
6.9445 -0.8885 -0.5549
|
|
-7.4482 1.4346 -3.3238
|
|
-5.1684 -2.9805 3.2399
|
|
Fermi-contact contribution to J (Hz):
|
|
2.7275 0.0000 0.0000
|
|
0.0000 2.7275 0.0000
|
|
0.0000 0.0000 2.7275
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.7620 -1.0279 -0.6756
|
|
0.8058 0.3627 0.4057
|
|
0.6151 0.3106 0.0969
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.0490 0.3748 -0.0265
|
|
0.3748 0.1454 -2.4161
|
|
-0.0265 -2.4161 1.9032
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.8332 -0.3640 -0.4141
|
|
2.5484 4.1493 -0.4334
|
|
1.6353 -0.5849 4.6249
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,9](DSO) -8.415 4.808 -6.808 iso= -3.472
|
|
J[8,9](PSO) 8.482 -2.452 5.589 iso= 3.873
|
|
J[8,9](FC) 2.727 2.727 2.727 iso= 2.727
|
|
J[8,9](SD) 0.804 0.570 -0.152 iso= 0.407
|
|
J[8,9](SD/FC) -2.122 -1.473 3.594 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,9](Total) 1.476 4.181 4.950 iso= 3.536
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
4 H 5 H 6 H 7 H 8 H 9 H
|
|
4 H 0.000 3.516 10.446 -0.815 0.000 0.781
|
|
5 H 3.516 0.000 17.791 -0.664 0.781 1.002
|
|
6 H 10.446 17.791 0.000 11.608 -0.813 -0.664
|
|
7 H -0.815 -0.664 11.608 0.000 10.445 17.788
|
|
8 H 0.000 0.781 -0.813 10.445 0.000 3.536
|
|
9 H 0.781 1.002 -0.664 17.788 3.536 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 0.6 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 47.9 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
|
|
|
|
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
|
|
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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
|
|
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
|
|
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
|
|
doi.org/10.1002/anie.201708266
|
|
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
|
|
5. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
|
|
List of suggested additional citations. These are papers that are important in the 'surrounding' of
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
|
|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
|
List of optional additional citations
|
|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
|
|
|
|
Sum of individual times ... 31.389 sec (= 0.523 min)
|
|
Startup calculation ... 1.975 sec (= 0.033 min) 6.3 %
|
|
SCF iterations ... 13.916 sec (= 0.232 min) 44.3 %
|
|
Property integrals ... 1.831 sec (= 0.031 min) 5.8 %
|
|
SCF Response ... 12.330 sec (= 0.206 min) 39.3 %
|
|
Property calculations ... 1.337 sec (= 0.022 min) 4.3 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 32 seconds 155 msec
|