3837 lines
163 KiB
Plaintext
3837 lines
163 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 12:01:55 2026
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* Host name: algochem-pc1
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* Process ID: 36682
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* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7}
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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 -0.702780 1.349067 -0.348642
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C -1.484823 0.062473 -0.267559
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C -0.694234 -1.054700 0.429140
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C 0.755359 -1.097025 -0.070272
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C 1.476625 0.227852 0.218527
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C 0.623492 1.425968 -0.113232
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H -1.258693 2.265561 -0.611875
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H -1.776100 -0.256012 -1.296736
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H -2.448648 0.241560 0.257783
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H -0.693134 -0.870301 1.526581
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H -1.193269 -2.034128 0.276421
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H 0.754585 -1.279497 -1.168033
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H 1.305897 -1.944777 0.387800
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H 1.777243 0.276328 1.292219
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H 2.433228 0.279934 -0.346476
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H 1.125252 2.407698 -0.165646
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 C 6.0000 0 12.011 -1.328062 2.549367 -0.658838
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1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613
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2 C 6.0000 0 12.011 -1.311912 -1.993094 0.810957
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3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795
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4 C 6.0000 0 12.011 2.790417 0.430578 0.412956
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5 C 6.0000 0 12.011 1.178229 2.694689 -0.213977
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6 H 1.0000 0 1.008 -2.378585 4.281290 -1.156276
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7 H 1.0000 0 1.008 -3.356343 -0.483793 -2.450476
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8 H 1.0000 0 1.008 -4.627274 0.456482 0.487139
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9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884820
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10 H 1.0000 0 1.008 -2.254952 -3.843945 0.522360
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11 H 1.0000 0 1.008 1.425959 -2.417899 -2.207262
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12 H 1.0000 0 1.008 2.467788 -3.675096 0.732836
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13 H 1.0000 0 1.008 3.358503 0.522184 2.441940
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14 H 1.0000 0 1.008 4.598135 0.528999 -0.654745
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15 H 1.0000 0 1.008 2.126418 4.549890 -0.313026
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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 1.507809612509 0.00000000 0.00000000
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C 2 1 0 1.535739553261 112.21696364 0.00000000
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C 3 2 1 1.533793863926 111.03226572 315.83656787
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C 4 3 2 1.535880389316 111.02660413 60.48392808
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C 1 2 3 1.349195704813 123.30541268 13.80365465
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H 1 2 3 1.103762713582 117.39447764 194.00247922
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H 2 1 3 1.116010879554 109.22555985 237.50303374
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H 2 1 3 1.112211760933 109.72274370 123.15227832
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H 3 2 1 1.112825660057 109.10820734 75.93053073
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H 3 2 1 1.109791976620 110.37025103 192.50943701
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H 4 3 2 1.112823365580 108.96957260 300.29375387
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H 4 3 2 1.109777229957 110.82586395 183.54466863
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H 5 4 3 1.116035669396 110.17352983 77.90296746
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H 5 4 3 1.112218604566 110.41260697 193.15572270
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H 6 1 2 1.103768144991 119.29291936 181.57290417
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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 2.849347229736 0.00000000 0.00000000
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C 2 1 0 2.902127168694 112.21696364 0.00000000
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C 3 2 1 2.898450348710 111.03226572 315.83656787
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C 4 3 2 2.902393310268 111.02660413 60.48392808
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C 1 2 3 2.549610383159 123.30541268 13.80365465
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H 1 2 3 2.085809245504 117.39447764 194.00247922
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H 2 1 3 2.108954924834 109.22555985 237.50303374
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H 2 1 3 2.101775631090 109.72274370 123.15227832
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H 3 2 1 2.102935732308 109.10820734 75.93053073
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H 3 2 1 2.097202901435 110.37025103 192.50943701
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H 4 3 2 2.102931396375 108.96957260 300.29375387
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H 4 3 2 2.097175034281 110.82586395 183.54466863
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H 5 4 3 2.109001770846 110.17352983 77.90296746
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H 5 4 3 2.101788563681 110.41260697 193.15572270
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H 6 1 2 2.085819509379 119.29291936 181.57290417
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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 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H 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 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H 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 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H 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
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6H basis set group => 2
|
|
Atom 7H basis set group => 2
|
|
Atom 8H basis set group => 2
|
|
Atom 9H basis set group => 2
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6H basis set group => 2
|
|
Atom 7H basis set group => 2
|
|
Atom 8H basis set group => 2
|
|
Atom 9H basis set group => 2
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 940
|
|
Number of shells ... 300
|
|
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 ... 4750
|
|
# of shells in Aux-J ... 1110
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 4750
|
|
# of shells in Aux-JK ... 1110
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 4750
|
|
# of shells in Aux-C ... 1110
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 300
|
|
=> 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 ... 45150
|
|
Shell pairs after pre-screening ... 35243
|
|
Total number of primitive shell pairs ... 84477
|
|
Primitive shell pairs kept ... 52994
|
|
la=0 lb=0: 5200 shell pairs
|
|
la=1 lb=0: 8325 shell pairs
|
|
la=1 lb=1: 3392 shell pairs
|
|
la=2 lb=0: 5195 shell pairs
|
|
la=2 lb=1: 4209 shell pairs
|
|
la=2 lb=2: 1337 shell pairs
|
|
la=3 lb=0: 2464 shell pairs
|
|
la=3 lb=1: 1977 shell pairs
|
|
la=3 lb=2: 1248 shell pairs
|
|
la=3 lb=3: 322 shell pairs
|
|
la=4 lb=0: 598 shell pairs
|
|
la=4 lb=1: 483 shell pairs
|
|
la=4 lb=2: 317 shell pairs
|
|
la=4 lb=3: 155 shell pairs
|
|
la=4 lb=4: 21 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 940 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 50.32
|
|
MB left = 4045.68
|
|
MB needed = 13.50
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910298638 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 1.138e-05
|
|
Time for diagonalization ... 0.110 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.048 sec
|
|
Total time needed ... 0.163 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 ... 71441
|
|
Total number of batches ... 1124
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4465
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 3.0 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 95.4 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... 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 .... 4750
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 46
|
|
Basis Dimension Dim .... 940
|
|
Nuclear Repulsion ENuc .... 235.3989102986 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.2 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.2 sec)
|
|
promolecular density results
|
|
# of electrons = 45.994329030
|
|
EX = -33.596370154
|
|
EC = -1.495315369
|
|
EX+EC = -35.091685522
|
|
Transforming the Hamiltonian ... done ( 0.1 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.1 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.7 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 1.3 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 83.2 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 -234.2374108674897855 0.00e+00 8.72e-04 2.67e-02 1.49e-01 0.700 3.4
|
|
2 -234.3285955695763789 -9.12e-02 6.33e-04 1.48e-02 6.75e-02 0.700 2.8
|
|
***Turning on AO-DIIS***
|
|
3 -234.3582437864793917 -2.96e-02 2.64e-04 6.37e-03 1.85e-02 0.700 2.4
|
|
4 -234.3762462856099376 -1.80e-02 4.19e-04 1.12e-02 1.13e-02 0.000 2.4
|
|
5 -234.4182005732372147 -4.20e-02 1.14e-04 2.79e-03 7.07e-03 0.000 3.0
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -234.4187218123871901 -5.21e-04 4.36e-05 7.76e-04 1.56e-03 3.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -234.4187618403579165 -4.00e-05 4.34e-05 7.55e-04 2.69e-04 2.9
|
|
8 -234.4187643226607918 -2.48e-06 1.08e-05 2.60e-04 1.68e-04 2.3
|
|
9 -234.4187657073655089 -1.38e-06 9.79e-06 1.61e-04 8.30e-05 2.6
|
|
10 -234.4187661022553755 -3.95e-07 2.10e-06 5.33e-05 4.83e-05 2.5
|
|
11 -234.4187666097627414 -5.08e-07 1.47e-06 2.30e-05 7.97e-06 2.6
|
|
12 -234.4187665420103883 6.78e-08 6.18e-07 1.28e-05 6.03e-06 2.4
|
|
13 -234.4187664219752207 1.20e-07 7.24e-07 1.29e-05 5.72e-06 2.3
|
|
14 -234.4187665064980308 -8.45e-08 8.70e-07 4.07e-05 6.62e-06 2.3
|
|
15 -234.4187663376071384 1.69e-07 7.21e-07 2.05e-05 3.76e-06 2.3
|
|
16 -234.4187662612208953 7.64e-08 1.16e-06 4.06e-05 4.35e-07 2.3
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 16 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -234.41876656138439 Eh -6378.85893 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 235.39891029863767 Eh 6405.53000 eV
|
|
Electronic Energy : -469.81767686002206 Eh -12784.38893 eV
|
|
One Electron Energy: -780.85473593870483 Eh -21248.13760 eV
|
|
Two Electron Energy: 311.03705907868277 Eh 8463.74867 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -467.44013758971721 Eh -12719.69280 eV
|
|
Kinetic Energy : 233.02137102833282 Eh 6340.83387 eV
|
|
Virial Ratio : 2.00599685568274
|
|
|
|
DFT components:
|
|
N(Alpha) : 23.000000672225 electrons
|
|
N(Beta) : 23.000000672225 electrons
|
|
N(Total) : 46.000001344450 electrons
|
|
E(X) : -34.435324507915 Eh
|
|
E(C) : -1.494035925606 Eh
|
|
E(XC) : -35.929360433521 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -7.6386e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.0629e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.1600e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.5644e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 4.3526e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.0847e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.886302 -269.0199
|
|
1 2.0000 -9.886279 -269.0193
|
|
2 2.0000 -9.882956 -268.9289
|
|
3 2.0000 -9.882837 -268.9257
|
|
4 2.0000 -9.880599 -268.8648
|
|
5 2.0000 -9.880000 -268.8485
|
|
6 2.0000 -0.753358 -20.4999
|
|
7 2.0000 -0.668167 -18.1817
|
|
8 2.0000 -0.664939 -18.0939
|
|
9 2.0000 -0.552600 -15.0370
|
|
10 2.0000 -0.534638 -14.5482
|
|
11 2.0000 -0.452533 -12.3140
|
|
12 2.0000 -0.439607 -11.9623
|
|
13 2.0000 -0.394228 -10.7275
|
|
14 2.0000 -0.376930 -10.2568
|
|
15 2.0000 -0.359243 -9.7755
|
|
16 2.0000 -0.343641 -9.3510
|
|
17 2.0000 -0.335232 -9.1221
|
|
18 2.0000 -0.332664 -9.0522
|
|
19 2.0000 -0.283795 -7.7224
|
|
20 2.0000 -0.275933 -7.5085
|
|
21 2.0000 -0.265200 -7.2165
|
|
22 2.0000 -0.210225 -5.7205
|
|
23 0.0000 -0.022428 -0.6103
|
|
24 0.0000 -0.009555 -0.2600
|
|
25 0.0000 0.008373 0.2279
|
|
26 0.0000 0.010738 0.2922
|
|
27 0.0000 0.013793 0.3753
|
|
28 0.0000 0.035198 0.9578
|
|
29 0.0000 0.035751 0.9728
|
|
30 0.0000 0.043432 1.1818
|
|
31 0.0000 0.045291 1.2324
|
|
32 0.0000 0.065363 1.7786
|
|
33 0.0000 0.071598 1.9483
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.117831
|
|
1 C : -0.171530
|
|
2 C : -0.225655
|
|
3 C : -0.225128
|
|
4 C : -0.171260
|
|
5 C : -0.117748
|
|
6 H : 0.094954
|
|
7 H : 0.101258
|
|
8 H : 0.095902
|
|
9 H : 0.115475
|
|
10 H : 0.107508
|
|
11 H : 0.114906
|
|
12 H : 0.107475
|
|
13 H : 0.101178
|
|
14 H : 0.095979
|
|
15 H : 0.094517
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.166547 s : 3.166547
|
|
pz : 0.969881 p : 2.844567
|
|
px : 0.934764
|
|
py : 0.939923
|
|
dz2 : 0.006463 d : 0.098390
|
|
dxz : 0.020848
|
|
dyz : 0.010651
|
|
dx2y2 : 0.024894
|
|
dxy : 0.035533
|
|
f0 : 0.001095 f : 0.007851
|
|
f+1 : 0.000881
|
|
f-1 : 0.000573
|
|
f+2 : 0.000835
|
|
f-2 : 0.000774
|
|
f+3 : 0.001143
|
|
f-3 : 0.002551
|
|
g0 : 0.000017 g : 0.000475
|
|
g+1 : 0.000036
|
|
g-1 : 0.000022
|
|
g+2 : 0.000040
|
|
g-2 : 0.000019
|
|
g+3 : 0.000085
|
|
g-3 : 0.000010
|
|
g+4 : 0.000118
|
|
g-4 : 0.000127
|
|
|
|
1 C s : 3.231366 s : 3.231366
|
|
pz : 0.978038 p : 2.818799
|
|
px : 0.952268
|
|
py : 0.888493
|
|
dz2 : 0.025464 d : 0.114121
|
|
dxz : 0.018440
|
|
dyz : 0.019544
|
|
dx2y2 : 0.033020
|
|
dxy : 0.017653
|
|
f0 : 0.000860 f : 0.006797
|
|
f+1 : 0.000576
|
|
f-1 : 0.001007
|
|
f+2 : 0.000721
|
|
f-2 : 0.001013
|
|
f+3 : 0.000924
|
|
f-3 : 0.001696
|
|
g0 : 0.000045 g : 0.000447
|
|
g+1 : 0.000060
|
|
g-1 : 0.000056
|
|
g+2 : 0.000017
|
|
g-2 : 0.000057
|
|
g+3 : 0.000063
|
|
g-3 : 0.000030
|
|
g+4 : 0.000059
|
|
g-4 : 0.000060
|
|
|
|
2 C s : 3.239885 s : 3.239885
|
|
pz : 1.007911 p : 2.862126
|
|
px : 0.896326
|
|
py : 0.957888
|
|
dz2 : 0.036593 d : 0.116073
|
|
dxz : 0.016243
|
|
dyz : 0.010379
|
|
dx2y2 : 0.022352
|
|
dxy : 0.030505
|
|
f0 : 0.000815 f : 0.007129
|
|
f+1 : 0.001139
|
|
f-1 : 0.000846
|
|
f+2 : 0.000990
|
|
f-2 : 0.000715
|
|
f+3 : 0.001111
|
|
f-3 : 0.001513
|
|
g0 : 0.000092 g : 0.000443
|
|
g+1 : 0.000041
|
|
g-1 : 0.000052
|
|
g+2 : 0.000027
|
|
g-2 : 0.000027
|
|
g+3 : 0.000046
|
|
g-3 : 0.000023
|
|
g+4 : 0.000058
|
|
g-4 : 0.000077
|
|
|
|
3 C s : 3.239450 s : 3.239450
|
|
pz : 1.027274 p : 2.861941
|
|
px : 0.899938
|
|
py : 0.934729
|
|
dz2 : 0.031592 d : 0.116164
|
|
dxz : 0.015994
|
|
dyz : 0.015767
|
|
dx2y2 : 0.020618
|
|
dxy : 0.032193
|
|
f0 : 0.001136 f : 0.007131
|
|
f+1 : 0.000888
|
|
f-1 : 0.000466
|
|
f+2 : 0.000772
|
|
f-2 : 0.001019
|
|
f+3 : 0.001037
|
|
f-3 : 0.001813
|
|
g0 : 0.000089 g : 0.000443
|
|
g+1 : 0.000046
|
|
g-1 : 0.000060
|
|
g+2 : 0.000024
|
|
g-2 : 0.000016
|
|
g+3 : 0.000056
|
|
g-3 : 0.000012
|
|
g+4 : 0.000070
|
|
g-4 : 0.000071
|
|
|
|
4 C s : 3.230604 s : 3.230604
|
|
pz : 0.990876 p : 2.819062
|
|
px : 0.951904
|
|
py : 0.876282
|
|
dz2 : 0.025416 d : 0.114350
|
|
dxz : 0.019228
|
|
dyz : 0.017507
|
|
dx2y2 : 0.034077
|
|
dxy : 0.018122
|
|
f0 : 0.001046 f : 0.006797
|
|
f+1 : 0.000542
|
|
f-1 : 0.000707
|
|
f+2 : 0.000727
|
|
f-2 : 0.000969
|
|
f+3 : 0.000997
|
|
f-3 : 0.001809
|
|
g0 : 0.000072 g : 0.000447
|
|
g+1 : 0.000078
|
|
g-1 : 0.000036
|
|
g+2 : 0.000016
|
|
g-2 : 0.000037
|
|
g+3 : 0.000056
|
|
g-3 : 0.000010
|
|
g+4 : 0.000073
|
|
g-4 : 0.000068
|
|
|
|
5 C s : 3.166606 s : 3.166606
|
|
pz : 0.966654 p : 2.844340
|
|
px : 0.928642
|
|
py : 0.949044
|
|
dz2 : 0.009355 d : 0.098476
|
|
dxz : 0.021024
|
|
dyz : 0.007806
|
|
dx2y2 : 0.025745
|
|
dxy : 0.034546
|
|
f0 : 0.000912 f : 0.007850
|
|
f+1 : 0.000967
|
|
f-1 : 0.000833
|
|
f+2 : 0.000737
|
|
f-2 : 0.000716
|
|
f+3 : 0.001218
|
|
f-3 : 0.002467
|
|
g0 : 0.000027 g : 0.000475
|
|
g+1 : 0.000032
|
|
g-1 : 0.000009
|
|
g+2 : 0.000043
|
|
g-2 : 0.000029
|
|
g+3 : 0.000075
|
|
g-3 : 0.000014
|
|
g+4 : 0.000112
|
|
g-4 : 0.000134
|
|
|
|
6 H s : 0.859636 s : 0.859636
|
|
pz : 0.017352 p : 0.041719
|
|
px : 0.011792
|
|
py : 0.012575
|
|
dz2 : 0.000416 d : 0.003662
|
|
dxz : 0.000526
|
|
dyz : 0.000776
|
|
dx2y2 : 0.001232
|
|
dxy : 0.000713
|
|
f0 : 0.000003 f : 0.000029
|
|
f+1 : 0.000003
|
|
f-1 : 0.000004
|
|
f+2 : 0.000002
|
|
f-2 : 0.000006
|
|
f+3 : 0.000002
|
|
f-3 : 0.000009
|
|
|
|
7 H s : 0.851867 s : 0.851867
|
|
pz : 0.012875 p : 0.042634
|
|
px : 0.016563
|
|
py : 0.013195
|
|
dz2 : 0.000935 d : 0.004204
|
|
dxz : 0.001408
|
|
dyz : 0.001222
|
|
dx2y2 : 0.000222
|
|
dxy : 0.000416
|
|
f0 : 0.000010 f : 0.000037
|
|
f+1 : 0.000009
|
|
f-1 : 0.000008
|
|
f+2 : 0.000004
|
|
f-2 : 0.000005
|
|
f+3 : 0.000001
|
|
f-3 : 0.000000
|
|
|
|
8 H s : 0.859966 s : 0.859966
|
|
pz : 0.013394 p : 0.039937
|
|
px : 0.012765
|
|
py : 0.013779
|
|
dz2 : 0.001050 d : 0.004158
|
|
dxz : 0.000757
|
|
dyz : 0.000399
|
|
dx2y2 : 0.000535
|
|
dxy : 0.001416
|
|
f0 : 0.000001 f : 0.000038
|
|
f+1 : 0.000013
|
|
f-1 : 0.000001
|
|
f+2 : 0.000003
|
|
f-2 : 0.000006
|
|
f+3 : 0.000004
|
|
f-3 : 0.000009
|
|
|
|
9 H s : 0.841445 s : 0.841445
|
|
pz : 0.011257 p : 0.039038
|
|
px : 0.013360
|
|
py : 0.014421
|
|
dz2 : 0.000481 d : 0.004008
|
|
dxz : 0.001650
|
|
dyz : 0.001562
|
|
dx2y2 : 0.000151
|
|
dxy : 0.000163
|
|
f0 : 0.000004 f : 0.000035
|
|
f+1 : 0.000014
|
|
f-1 : 0.000014
|
|
f+2 : 0.000002
|
|
f-2 : 0.000002
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
10 H s : 0.851781 s : 0.851781
|
|
pz : 0.014003 p : 0.036669
|
|
px : 0.011918
|
|
py : 0.010748
|
|
dz2 : 0.000293 d : 0.004007
|
|
dxz : 0.000355
|
|
dyz : 0.001323
|
|
dx2y2 : 0.001283
|
|
dxy : 0.000753
|
|
f0 : 0.000005 f : 0.000036
|
|
f+1 : 0.000002
|
|
f-1 : 0.000004
|
|
f+2 : 0.000004
|
|
f-2 : 0.000006
|
|
f+3 : 0.000003
|
|
f-3 : 0.000014
|
|
|
|
11 H s : 0.841957 s : 0.841957
|
|
pz : 0.010607 p : 0.039090
|
|
px : 0.013490
|
|
py : 0.014993
|
|
dz2 : 0.000494 d : 0.004012
|
|
dxz : 0.001660
|
|
dyz : 0.001564
|
|
dx2y2 : 0.000137
|
|
dxy : 0.000157
|
|
f0 : 0.000005 f : 0.000035
|
|
f+1 : 0.000014
|
|
f-1 : 0.000012
|
|
f+2 : 0.000001
|
|
f-2 : 0.000002
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
12 H s : 0.851736 s : 0.851736
|
|
pz : 0.013669 p : 0.036744
|
|
px : 0.011759
|
|
py : 0.011316
|
|
dz2 : 0.000924 d : 0.004009
|
|
dxz : 0.000467
|
|
dyz : 0.000720
|
|
dx2y2 : 0.001323
|
|
dxy : 0.000574
|
|
f0 : 0.000001 f : 0.000036
|
|
f+1 : 0.000004
|
|
f-1 : 0.000009
|
|
f+2 : 0.000004
|
|
f-2 : 0.000004
|
|
f+3 : 0.000002
|
|
f-3 : 0.000011
|
|
|
|
13 H s : 0.851940 s : 0.851940
|
|
pz : 0.012699 p : 0.042640
|
|
px : 0.016626
|
|
py : 0.013315
|
|
dz2 : 0.000768 d : 0.004204
|
|
dxz : 0.001516
|
|
dyz : 0.001511
|
|
dx2y2 : 0.000115
|
|
dxy : 0.000295
|
|
f0 : 0.000010 f : 0.000037
|
|
f+1 : 0.000011
|
|
f-1 : 0.000010
|
|
f+2 : 0.000002
|
|
f-2 : 0.000004
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
14 H s : 0.859853 s : 0.859853
|
|
pz : 0.013727 p : 0.039970
|
|
px : 0.012821
|
|
py : 0.013422
|
|
dz2 : 0.001205 d : 0.004161
|
|
dxz : 0.000664
|
|
dyz : 0.000356
|
|
dx2y2 : 0.000474
|
|
dxy : 0.001462
|
|
f0 : 0.000002 f : 0.000038
|
|
f+1 : 0.000015
|
|
f-1 : 0.000000
|
|
f+2 : 0.000003
|
|
f-2 : 0.000006
|
|
f+3 : 0.000003
|
|
f-3 : 0.000010
|
|
|
|
15 H s : 0.860010 s : 0.860010
|
|
pz : 0.018036 p : 0.041774
|
|
px : 0.011752
|
|
py : 0.011986
|
|
dz2 : 0.000198 d : 0.003669
|
|
dxz : 0.000451
|
|
dyz : 0.001051
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000825
|
|
f0 : 0.000006 f : 0.000029
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000002
|
|
f-2 : 0.000008
|
|
f+3 : 0.000002
|
|
f-3 : 0.000010
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.092070
|
|
1 C : 0.121624
|
|
2 C : 0.142208
|
|
3 C : 0.142295
|
|
4 C : 0.121663
|
|
5 C : 0.092041
|
|
6 H : -0.091535
|
|
7 H : -0.065048
|
|
8 H : -0.066614
|
|
9 H : -0.063116
|
|
10 H : -0.069598
|
|
11 H : -0.063174
|
|
12 H : -0.069610
|
|
13 H : -0.065052
|
|
14 H : -0.066623
|
|
15 H : -0.091531
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.606388 s : 2.606388
|
|
pz : 0.798639 p : 2.729597
|
|
px : 1.004028
|
|
py : 0.926930
|
|
dz2 : 0.038797 d : 0.521829
|
|
dxz : 0.089889
|
|
dyz : 0.056596
|
|
dx2y2 : 0.142797
|
|
dxy : 0.193750
|
|
f0 : 0.003408 f : 0.047651
|
|
f+1 : 0.003765
|
|
f-1 : 0.002459
|
|
f+2 : 0.007336
|
|
f-2 : 0.004719
|
|
f+3 : 0.007947
|
|
f-3 : 0.018017
|
|
g0 : 0.000170 g : 0.002465
|
|
g+1 : 0.000374
|
|
g-1 : 0.000207
|
|
g+2 : 0.000279
|
|
g-2 : 0.000227
|
|
g+3 : 0.000218
|
|
g-3 : 0.000101
|
|
g+4 : 0.000332
|
|
g-4 : 0.000556
|
|
|
|
1 C s : 2.542815 s : 2.542815
|
|
pz : 0.920226 p : 2.732201
|
|
px : 0.910477
|
|
py : 0.901498
|
|
dz2 : 0.105603 d : 0.549215
|
|
dxz : 0.089933
|
|
dyz : 0.099054
|
|
dx2y2 : 0.138371
|
|
dxy : 0.116254
|
|
f0 : 0.006400 f : 0.052698
|
|
f+1 : 0.004519
|
|
f-1 : 0.007703
|
|
f+2 : 0.006543
|
|
f-2 : 0.007428
|
|
f+3 : 0.007781
|
|
f-3 : 0.012323
|
|
g0 : 0.000088 g : 0.001446
|
|
g+1 : 0.000124
|
|
g-1 : 0.000171
|
|
g+2 : 0.000061
|
|
g-2 : 0.000177
|
|
g+3 : 0.000192
|
|
g-3 : 0.000136
|
|
g+4 : 0.000270
|
|
g-4 : 0.000227
|
|
|
|
2 C s : 2.540882 s : 2.540882
|
|
pz : 0.916227 p : 2.714541
|
|
px : 0.887154
|
|
py : 0.911160
|
|
dz2 : 0.152705 d : 0.549048
|
|
dxz : 0.089262
|
|
dyz : 0.050542
|
|
dx2y2 : 0.116470
|
|
dxy : 0.140068
|
|
f0 : 0.005728 f : 0.051944
|
|
f+1 : 0.008150
|
|
f-1 : 0.005719
|
|
f+2 : 0.008154
|
|
f-2 : 0.006393
|
|
f+3 : 0.007882
|
|
f-3 : 0.009918
|
|
g0 : 0.000185 g : 0.001377
|
|
g+1 : 0.000049
|
|
g-1 : 0.000050
|
|
g+2 : 0.000179
|
|
g-2 : 0.000166
|
|
g+3 : 0.000131
|
|
g-3 : 0.000220
|
|
g+4 : 0.000121
|
|
g-4 : 0.000276
|
|
|
|
3 C s : 2.540896 s : 2.540896
|
|
pz : 0.924776 p : 2.714530
|
|
px : 0.889133
|
|
py : 0.900621
|
|
dz2 : 0.127661 d : 0.548967
|
|
dxz : 0.084535
|
|
dyz : 0.074306
|
|
dx2y2 : 0.115163
|
|
dxy : 0.147301
|
|
f0 : 0.007033 f : 0.051935
|
|
f+1 : 0.006576
|
|
f-1 : 0.003894
|
|
f+2 : 0.006936
|
|
f-2 : 0.007821
|
|
f+3 : 0.007737
|
|
f-3 : 0.011940
|
|
g0 : 0.000147 g : 0.001377
|
|
g+1 : 0.000055
|
|
g-1 : 0.000095
|
|
g+2 : 0.000204
|
|
g-2 : 0.000090
|
|
g+3 : 0.000181
|
|
g-3 : 0.000115
|
|
g+4 : 0.000238
|
|
g-4 : 0.000252
|
|
|
|
4 C s : 2.542827 s : 2.542827
|
|
pz : 0.926640 p : 2.732216
|
|
px : 0.910952
|
|
py : 0.894623
|
|
dz2 : 0.104722 d : 0.549160
|
|
dxz : 0.090144
|
|
dyz : 0.088830
|
|
dx2y2 : 0.145590
|
|
dxy : 0.119873
|
|
f0 : 0.006741 f : 0.052689
|
|
f+1 : 0.003890
|
|
f-1 : 0.006445
|
|
f+2 : 0.007056
|
|
f-2 : 0.007764
|
|
f+3 : 0.008120
|
|
f-3 : 0.012673
|
|
g0 : 0.000106 g : 0.001446
|
|
g+1 : 0.000094
|
|
g-1 : 0.000126
|
|
g+2 : 0.000091
|
|
g-2 : 0.000184
|
|
g+3 : 0.000208
|
|
g-3 : 0.000097
|
|
g+4 : 0.000303
|
|
g-4 : 0.000237
|
|
|
|
5 C s : 2.606384 s : 2.606384
|
|
pz : 0.795678 p : 2.729618
|
|
px : 1.002751
|
|
py : 0.931189
|
|
dz2 : 0.052527 d : 0.521842
|
|
dxz : 0.093373
|
|
dyz : 0.039211
|
|
dx2y2 : 0.148010
|
|
dxy : 0.188721
|
|
f0 : 0.002413 f : 0.047649
|
|
f+1 : 0.004113
|
|
f-1 : 0.003978
|
|
f+2 : 0.006580
|
|
f-2 : 0.004784
|
|
f+3 : 0.008293
|
|
f-3 : 0.017488
|
|
g0 : 0.000234 g : 0.002465
|
|
g+1 : 0.000330
|
|
g-1 : 0.000125
|
|
g+2 : 0.000301
|
|
g-2 : 0.000321
|
|
g+3 : 0.000174
|
|
g-3 : 0.000128
|
|
g+4 : 0.000250
|
|
g-4 : 0.000601
|
|
|
|
6 H s : 0.799842 s : 0.799842
|
|
pz : 0.068968 p : 0.231081
|
|
px : 0.066967
|
|
py : 0.095146
|
|
dz2 : 0.006235 d : 0.058985
|
|
dxz : 0.006385
|
|
dyz : 0.012610
|
|
dx2y2 : 0.019026
|
|
dxy : 0.014729
|
|
f0 : 0.000138 f : 0.001626
|
|
f+1 : 0.000096
|
|
f-1 : 0.000204
|
|
f+2 : 0.000119
|
|
f-2 : 0.000276
|
|
f+3 : 0.000266
|
|
f-3 : 0.000527
|
|
|
|
7 H s : 0.767885 s : 0.767885
|
|
pz : 0.105780 p : 0.233931
|
|
px : 0.064949
|
|
py : 0.063201
|
|
dz2 : 0.017969 d : 0.061608
|
|
dxz : 0.019593
|
|
dyz : 0.017109
|
|
dx2y2 : 0.002533
|
|
dxy : 0.004404
|
|
f0 : 0.000454 f : 0.001625
|
|
f+1 : 0.000432
|
|
f-1 : 0.000346
|
|
f+2 : 0.000157
|
|
f-2 : 0.000209
|
|
f+3 : 0.000019
|
|
f-3 : 0.000009
|
|
|
|
8 H s : 0.771805 s : 0.771805
|
|
pz : 0.074537 p : 0.231329
|
|
px : 0.097365
|
|
py : 0.059427
|
|
dz2 : 0.013632 d : 0.061833
|
|
dxz : 0.014036
|
|
dyz : 0.005005
|
|
dx2y2 : 0.011577
|
|
dxy : 0.017583
|
|
f0 : 0.000099 f : 0.001647
|
|
f+1 : 0.000477
|
|
f-1 : 0.000033
|
|
f+2 : 0.000233
|
|
f-2 : 0.000238
|
|
f+3 : 0.000219
|
|
f-3 : 0.000349
|
|
|
|
9 H s : 0.769396 s : 0.769396
|
|
pz : 0.111063 p : 0.230154
|
|
px : 0.057694
|
|
py : 0.061398
|
|
dz2 : 0.017603 d : 0.061917
|
|
dxz : 0.021616
|
|
dyz : 0.020699
|
|
dx2y2 : 0.000991
|
|
dxy : 0.001007
|
|
f0 : 0.000473 f : 0.001650
|
|
f+1 : 0.000568
|
|
f-1 : 0.000515
|
|
f+2 : 0.000048
|
|
f-2 : 0.000044
|
|
f+3 : 0.000002
|
|
f-3 : 0.000001
|
|
|
|
10 H s : 0.778385 s : 0.778385
|
|
pz : 0.063548 p : 0.228263
|
|
px : 0.067525
|
|
py : 0.097190
|
|
dz2 : 0.006101 d : 0.061299
|
|
dxz : 0.004258
|
|
dyz : 0.016901
|
|
dx2y2 : 0.018508
|
|
dxy : 0.015532
|
|
f0 : 0.000178 f : 0.001651
|
|
f+1 : 0.000083
|
|
f-1 : 0.000217
|
|
f+2 : 0.000135
|
|
f-2 : 0.000218
|
|
f+3 : 0.000267
|
|
f-3 : 0.000553
|
|
|
|
11 H s : 0.769441 s : 0.769441
|
|
pz : 0.112952 p : 0.230169
|
|
px : 0.057831
|
|
py : 0.059386
|
|
dz2 : 0.016881 d : 0.061915
|
|
dxz : 0.021828
|
|
dyz : 0.021512
|
|
dx2y2 : 0.000869
|
|
dxy : 0.000825
|
|
f0 : 0.000434 f : 0.001649
|
|
f+1 : 0.000563
|
|
f-1 : 0.000551
|
|
f+2 : 0.000050
|
|
f-2 : 0.000049
|
|
f+3 : 0.000002
|
|
f-3 : 0.000001
|
|
|
|
12 H s : 0.778380 s : 0.778380
|
|
pz : 0.071660 p : 0.228276
|
|
px : 0.069808
|
|
py : 0.086808
|
|
dz2 : 0.012533 d : 0.061302
|
|
dxz : 0.006806
|
|
dyz : 0.011519
|
|
dx2y2 : 0.017513
|
|
dxy : 0.012932
|
|
f0 : 0.000090 f : 0.001652
|
|
f+1 : 0.000162
|
|
f-1 : 0.000349
|
|
f+2 : 0.000176
|
|
f-2 : 0.000230
|
|
f+3 : 0.000214
|
|
f-3 : 0.000431
|
|
|
|
13 H s : 0.767881 s : 0.767881
|
|
pz : 0.110441 p : 0.233941
|
|
px : 0.065436
|
|
py : 0.058063
|
|
dz2 : 0.017297 d : 0.061606
|
|
dxz : 0.021247
|
|
dyz : 0.019341
|
|
dx2y2 : 0.001011
|
|
dxy : 0.002710
|
|
f0 : 0.000461 f : 0.001625
|
|
f+1 : 0.000504
|
|
f-1 : 0.000432
|
|
f+2 : 0.000068
|
|
f-2 : 0.000149
|
|
f+3 : 0.000003
|
|
f-3 : 0.000007
|
|
|
|
14 H s : 0.771780 s : 0.771780
|
|
pz : 0.077078 p : 0.231360
|
|
px : 0.096927
|
|
py : 0.057355
|
|
dz2 : 0.015378 d : 0.061836
|
|
dxz : 0.013631
|
|
dyz : 0.004546
|
|
dx2y2 : 0.010796
|
|
dxy : 0.017485
|
|
f0 : 0.000123 f : 0.001647
|
|
f+1 : 0.000516
|
|
f-1 : 0.000002
|
|
f+2 : 0.000227
|
|
f-2 : 0.000240
|
|
f+3 : 0.000184
|
|
f-3 : 0.000354
|
|
|
|
15 H s : 0.799833 s : 0.799833
|
|
pz : 0.065795 p : 0.231085
|
|
px : 0.064145
|
|
py : 0.101145
|
|
dz2 : 0.004414 d : 0.058987
|
|
dxz : 0.004671
|
|
dyz : 0.014695
|
|
dx2y2 : 0.018820
|
|
dxy : 0.016388
|
|
f0 : 0.000207 f : 0.001626
|
|
f+1 : 0.000061
|
|
f-1 : 0.000130
|
|
f+2 : 0.000104
|
|
f-2 : 0.000258
|
|
f+3 : 0.000285
|
|
f-3 : 0.000583
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.1178 6.0000 -0.1178 3.9300 3.9300 -0.0000
|
|
1 C 6.1715 6.0000 -0.1715 3.9116 3.9116 0.0000
|
|
2 C 6.2257 6.0000 -0.2257 3.8621 3.8621 -0.0000
|
|
3 C 6.2251 6.0000 -0.2251 3.8626 3.8626 -0.0000
|
|
4 C 6.1713 6.0000 -0.1713 3.9129 3.9129 -0.0000
|
|
5 C 6.1177 6.0000 -0.1177 3.9306 3.9306 -0.0000
|
|
6 H 0.9050 1.0000 0.0950 1.0196 1.0196 -0.0000
|
|
7 H 0.8987 1.0000 0.1013 1.0092 1.0092 0.0000
|
|
8 H 0.9041 1.0000 0.0959 1.0042 1.0042 0.0000
|
|
9 H 0.8845 1.0000 0.1155 1.0180 1.0180 -0.0000
|
|
10 H 0.8925 1.0000 0.1075 0.9944 0.9944 -0.0000
|
|
11 H 0.8851 1.0000 0.1149 1.0181 1.0181 0.0000
|
|
12 H 0.8925 1.0000 0.1075 0.9947 0.9947 -0.0000
|
|
13 H 0.8988 1.0000 0.1012 1.0094 1.0094 -0.0000
|
|
14 H 0.9040 1.0000 0.0960 1.0043 1.0043 0.0000
|
|
15 H 0.9055 1.0000 0.0945 1.0198 1.0198 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 0.9956 B( 0-C , 5-C ) : 1.8612 B( 0-C , 6-H ) : 0.9814
|
|
B( 1-C , 2-C ) : 0.9403 B( 1-C , 7-H ) : 0.9667 B( 1-C , 8-H ) : 0.9682
|
|
B( 2-C , 3-C ) : 0.9391 B( 2-C , 9-H ) : 0.9761 B( 2-C , 10-H ) : 0.9787
|
|
B( 3-C , 4-C ) : 0.9408 B( 3-C , 11-H ) : 0.9761 B( 3-C , 12-H ) : 0.9789
|
|
B( 4-C , 5-C ) : 0.9960 B( 4-C , 13-H ) : 0.9666 B( 4-C , 14-H ) : 0.9684
|
|
B( 5-C , 15-H ) : 0.9815
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 44 sec
|
|
|
|
Total time .... 44.833 sec
|
|
Sum of individual times .... 42.805 sec ( 95.5%)
|
|
|
|
SCF preparation .... 0.589 sec ( 1.3%)
|
|
Fock matrix formation .... 36.974 sec ( 82.5%)
|
|
Startup .... 0.101 sec ( 0.3% of F)
|
|
Split-RI-J .... 30.100 sec ( 81.4% of F)
|
|
XC integration .... 8.301 sec ( 22.5% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 1.131 sec ( 13.6% of XC)
|
|
Density eval. .... 2.305 sec ( 27.8% of XC)
|
|
XC-Functional eval. .... 0.047 sec ( 0.6% of XC)
|
|
XC-Potential eval. .... 3.425 sec ( 41.3% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.420 sec ( 0.9%)
|
|
Total Energy calculation .... 0.168 sec ( 0.4%)
|
|
Population analysis .... 0.183 sec ( 0.4%)
|
|
Orbital Transformation .... 0.471 sec ( 1.1%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.910 sec ( 4.3%)
|
|
SOSCF solution .... 2.089 sec ( 4.7%)
|
|
Finished LeanSCF after 44.9 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 106.4 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 940
|
|
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 ( 10 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 10 nuclei)
|
|
Geometric perturbations ... NO ( 16 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0067, 0.2313, -0.0385)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
|
|
Calculating integrals ... Nucleus-Orbit integrals done ( 1.6 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 1.3 sec)
|
|
|
|
Property integrals calculated in 3.0 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 106.2 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -234.418766561384
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 940
|
|
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 ... -0.006672 0.231258 -0.038484
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 48 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 24 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 56 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 24
|
|
Total number of triplet perturbations ... 56
|
|
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 ... 940
|
|
Dimension of the CPSCF-problem ... 21091
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 24
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 3.0943e-17 ( 0.6 sec 24/ 24 done)
|
|
|
|
CP-SCF equations solved in 0.6 sec
|
|
Response densities calculated in 0.4 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 940
|
|
Dimension of the CPSCF-problem ... 21091
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 56
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 6.9812e-01 ( 7.8 sec 0/ 56 done)
|
|
ITERATION 1: ||err||_max = 8.1344e-02 ( 7.8 sec 0/ 56 done)
|
|
ITERATION 2: ||err||_max = 2.1847e-02 ( 7.8 sec 0/ 56 done)
|
|
ITERATION 3: ||err||_max = 2.0212e-03 ( 7.9 sec 10/ 56 done)
|
|
ITERATION 4: ||err||_max = 2.6514e-04 ( 6.5 sec 49/ 56 done)
|
|
ITERATION 5: ||err||_max = 2.4391e-05 ( 1.0 sec 56/ 56 done)
|
|
|
|
CP-SCF equations solved in 38.9 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 846.7 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 940
|
|
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 ... -0.006672 0.231258 -0.038484
|
|
|
|
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 ( 10 nuclei, 43 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 : -234.4187665613843876 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.053377260 1.851186395 -0.308187699
|
|
Nuclear contribution : 0.057857428 -2.005255843 0.333694761
|
|
-----------------------------------------
|
|
Total Dipole Moment : 0.004480168 -0.154069448 0.025507062
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.156230845
|
|
Magnitude (Debye) : 0.397107248
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.156633 0.150076 0.084424
|
|
Rotational constants in MHz : 4695.726007 4499.179405 2530.956985
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 0.000290 -0.156230 -0.000161
|
|
x,y,z [Debye]: 0.000737 -0.397106 -0.000408
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 43
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 43
|
|
Number of nuclear pairs to calculate PSO terms: 43
|
|
Number of nuclear pairs to calculate FC terms: 43
|
|
Number of nuclear pairs to calculate SD terms: 43
|
|
Number of nuclear pairs to calculate SD/FC terms: 43
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 0.3 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 0.7 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 1.4 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6637
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.8805 2.7069 -0.3613
|
|
-1.0502 2.6172 -0.3355
|
|
-0.3543 4.6718 -2.3095
|
|
Paramagnetic contribution to J (Hz):
|
|
2.5922 -2.4684 0.3860
|
|
1.2429 -1.9455 0.5955
|
|
0.4349 -4.4418 1.9699
|
|
Fermi-contact contribution to J (Hz):
|
|
2.1451 0.0000 0.0000
|
|
0.0000 2.1451 0.0000
|
|
0.0000 0.0000 2.1451
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0085 0.1114 0.1133
|
|
-0.0376 0.0719 -0.0932
|
|
0.0196 0.0594 0.0301
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.3366 -0.6962 -0.1883
|
|
-0.6962 0.1951 0.0716
|
|
-0.1883 0.0716 0.1415
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.5286 -0.3463 -0.0503
|
|
-0.5411 3.0838 0.2385
|
|
-0.0881 0.3610 1.9770
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,7](DSO) -2.016 -3.056 2.499 iso= -0.858
|
|
J[6,7](PSO) 1.913 2.662 -1.959 iso= 0.872
|
|
J[6,7](FC) 2.145 2.145 2.145 iso= 2.145
|
|
J[6,7](SD) 0.031 0.048 0.032 iso= 0.037
|
|
J[6,7](SD/FC) -0.661 0.105 0.556 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,7](Total) 1.412 1.905 3.273 iso= 2.196
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5038
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6619 5.9282 -1.7163
|
|
-0.5682 1.2334 -0.8433
|
|
-0.1036 -2.8480 -0.3380
|
|
Paramagnetic contribution to J (Hz):
|
|
1.5525 -5.4030 1.5396
|
|
1.0347 -0.7514 0.4743
|
|
-0.0981 2.4956 0.0457
|
|
Fermi-contact contribution to J (Hz):
|
|
5.6502 0.0000 0.0000
|
|
0.0000 5.6502 0.0000
|
|
0.0000 0.0000 5.6502
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.2121 0.0558 -0.1316
|
|
-0.0467 0.1991 0.0190
|
|
0.0244 -0.0706 0.0186
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.5111 -0.1583 0.0501
|
|
-0.1583 0.1754 -0.3734
|
|
0.0501 -0.3734 0.3356
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
5.2417 0.4227 -0.2581
|
|
0.2614 6.5067 -0.7234
|
|
-0.1272 -0.7964 5.7121
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,8](DSO) -2.731 -1.414 3.378 iso= -0.256
|
|
J[6,8](PSO) 2.427 1.024 -2.604 iso= 0.282
|
|
J[6,8](FC) 5.650 5.650 5.650 iso= 5.650
|
|
J[6,8](SD) 0.209 0.032 0.188 iso= 0.143
|
|
J[6,8](SD/FC) -0.400 -0.039 0.439 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,8](Total) 5.155 5.253 7.052 iso= 5.820
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8375
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.5911 -0.1093 -0.0020
|
|
-1.0269 -0.3127 -0.7041
|
|
1.1055 -3.3753 -0.9992
|
|
Paramagnetic contribution to J (Hz):
|
|
2.4536 0.0855 0.0013
|
|
0.9267 0.4106 0.5401
|
|
-1.0689 3.2220 0.9507
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5048 0.0000 0.0000
|
|
0.0000 -0.5048 0.0000
|
|
0.0000 0.0000 -0.5048
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0421 -0.0023 -0.0119
|
|
-0.0285 -0.0471 0.0381
|
|
-0.0155 0.0088 -0.0097
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2276 0.0500 -0.0382
|
|
0.0500 -0.0920 0.1080
|
|
-0.0382 0.1080 -0.1354
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.4568 0.0240 -0.0508
|
|
-0.0787 -0.5460 -0.0178
|
|
-0.0170 -0.0365 -0.6984
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,9](DSO) -2.273 -0.007 -1.623 iso= -1.301
|
|
J[6,9](PSO) 2.179 0.114 1.522 iso= 1.272
|
|
J[6,9](FC) -0.505 -0.505 -0.505 iso= -0.505
|
|
J[6,9](SD) -0.030 -0.061 -0.008 iso= -0.033
|
|
J[6,9](SD/FC) 0.183 -0.087 -0.095 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,9](Total) -0.447 -0.546 -0.709 iso= -0.567
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3910
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.2074 0.8303 -0.2447
|
|
-0.9997 0.7732 -0.8988
|
|
0.1254 -0.3783 -2.6995
|
|
Paramagnetic contribution to J (Hz):
|
|
3.0913 -0.8282 0.2355
|
|
0.9753 -0.5560 0.8312
|
|
-0.1273 0.3153 2.6307
|
|
Fermi-contact contribution to J (Hz):
|
|
1.2342 0.0000 0.0000
|
|
0.0000 1.2342 0.0000
|
|
0.0000 0.0000 1.2342
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0006 0.0221 -0.0016
|
|
-0.0277 -0.0149 0.0013
|
|
-0.0081 0.0150 0.0116
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0874 0.0262 -0.0803
|
|
0.0262 -0.3175 0.1369
|
|
-0.0803 0.1369 0.2301
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.2049 0.0504 -0.0912
|
|
-0.0258 1.1189 0.0705
|
|
-0.0903 0.0890 1.4070
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,10](DSO) 0.339 -2.671 -2.802 iso= -1.711
|
|
J[6,10](PSO) -0.149 2.594 2.720 iso= 1.722
|
|
J[6,10](FC) 1.234 1.234 1.234 iso= 1.234
|
|
J[6,10](SD) -0.014 -0.005 0.016 iso= -0.001
|
|
J[6,10](SD/FC) -0.324 0.035 0.289 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,10](Total) 1.086 1.188 1.457 iso= 1.244
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1146
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.5426 -1.4254 0.2350
|
|
-1.5539 0.2925 -0.4539
|
|
-1.1110 1.8806 -2.2544
|
|
Paramagnetic contribution to J (Hz):
|
|
1.4773 1.3096 -0.2350
|
|
1.4187 -0.2316 0.4448
|
|
1.0930 -1.8430 2.1488
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1382 0.0000 0.0000
|
|
0.0000 0.1382 0.0000
|
|
0.0000 0.0000 0.1382
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0196 -0.0375 -0.0116
|
|
0.0410 -0.0373 -0.0106
|
|
-0.0039 0.0060 0.0017
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0057 0.1019 0.0249
|
|
0.1019 -0.0451 -0.0144
|
|
0.0249 -0.0144 0.0507
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0477 -0.0515 0.0133
|
|
0.0077 0.1166 -0.0341
|
|
0.0031 0.0292 0.0850
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,11](DSO) -1.740 -1.845 0.081 iso= -1.168
|
|
J[6,11](PSO) 1.655 1.752 -0.013 iso= 1.131
|
|
J[6,11](FC) 0.138 0.138 0.138 iso= 0.138
|
|
J[6,11](SD) -0.018 -0.002 -0.035 iso= -0.018
|
|
J[6,11](SD/FC) 0.009 0.043 -0.052 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,11](Total) 0.043 0.086 0.120 iso= 0.083
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0987
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.9459 -2.0751 0.8134
|
|
-0.7623 -2.0775 -0.2937
|
|
2.1044 -1.9630 -1.6963
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0083 1.9374 -0.7058
|
|
0.7083 2.0221 0.2624
|
|
-2.0229 1.8972 1.6346
|
|
Fermi-contact contribution to J (Hz):
|
|
-3.2421 0.0000 0.0000
|
|
0.0000 -3.2421 0.0000
|
|
0.0000 0.0000 -3.2421
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0426 -0.0083 -0.0095
|
|
0.0269 0.0374 -0.0338
|
|
0.0154 -0.0230 0.0019
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.4663 0.8155 -0.0594
|
|
0.8155 -0.2438 0.2291
|
|
-0.0594 0.2291 -0.2226
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-2.6707 0.6695 0.0387
|
|
0.7884 -3.5039 0.1640
|
|
0.0375 0.1403 -3.5245
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,13](DSO) -2.381 -2.533 0.195 iso= -1.573
|
|
J[6,13](PSO) 2.337 2.430 -0.102 iso= 1.555
|
|
J[6,13](FC) -3.242 -3.242 -3.242 iso= -3.242
|
|
J[6,13](SD) 0.047 -0.007 0.042 iso= 0.027
|
|
J[6,13](SD/FC) 1.001 -0.152 -0.849 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,13](Total) -2.239 -3.504 -3.956 iso= -3.233
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2004
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.0945 -2.7112 0.7964
|
|
-0.7478 -2.1300 -0.1975
|
|
-0.5867 0.4052 -2.7431
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0289 2.5656 -0.7820
|
|
0.6382 2.0808 0.2208
|
|
0.6210 -0.4198 2.6413
|
|
Fermi-contact contribution to J (Hz):
|
|
-1.7064 0.0000 0.0000
|
|
0.0000 -1.7064 0.0000
|
|
0.0000 0.0000 -1.7064
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0037 0.0032 0.0087
|
|
-0.0203 0.0484 0.0118
|
|
0.0046 0.0110 -0.0137
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1776 0.5115 -0.0536
|
|
0.5115 -0.1737 0.1228
|
|
-0.0536 0.1228 -0.0038
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.4017 0.3692 -0.0306
|
|
0.3817 -1.8810 0.1579
|
|
-0.0148 0.1192 -1.8257
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,14](DSO) -1.911 -2.220 -0.648 iso= -1.593
|
|
J[6,14](PSO) 1.886 2.149 0.716 iso= 1.584
|
|
J[6,14](FC) -1.706 -1.706 -1.706 iso= -1.706
|
|
J[6,14](SD) 0.009 -0.002 0.031 iso= 0.013
|
|
J[6,14](SD/FC) 0.530 0.006 -0.536 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,14](Total) -1.192 -1.774 -2.142 iso= -1.703
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4295
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.7472 -3.2664 1.5418
|
|
4.0087 -3.6047 1.1606
|
|
0.3729 -0.2709 -1.1783
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.8715 3.6074 -1.3252
|
|
-4.1469 2.4354 -1.0871
|
|
-0.0799 0.4555 0.7172
|
|
Fermi-contact contribution to J (Hz):
|
|
10.6105 0.0000 0.0000
|
|
0.0000 10.6105 0.0000
|
|
0.0000 0.0000 10.6105
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1766 -0.4020 0.1249
|
|
0.4312 -0.0045 0.0433
|
|
-0.0098 -0.0931 -0.1598
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.3499 -0.0244 -0.0528
|
|
-0.0244 0.2204 -0.0171
|
|
-0.0528 -0.0171 0.1296
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
11.3128 -0.0855 0.2887
|
|
0.2687 9.6570 0.0997
|
|
0.2305 0.0745 10.1192
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,15](DSO) -3.689 -1.298 3.951 iso= -0.345
|
|
J[6,15](PSO) 2.495 0.808 -3.022 iso= 0.094
|
|
J[6,15](FC) 10.610 10.610 10.610 iso= 10.610
|
|
J[6,15](SD) -0.001 -0.173 0.186 iso= 0.004
|
|
J[6,15](SD/FC) 0.224 0.128 -0.352 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,15](Total) 9.640 10.076 11.373 iso= 10.363
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7653
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.9383 -3.3508 -10.7426
|
|
-0.0702 -4.3591 3.3556
|
|
-0.2951 3.2087 4.8619
|
|
Paramagnetic contribution to J (Hz):
|
|
5.8560 2.8769 9.2851
|
|
-0.1948 3.3148 -2.2838
|
|
-0.5104 -2.1506 -2.8710
|
|
Fermi-contact contribution to J (Hz):
|
|
-19.2267 0.0000 0.0000
|
|
0.0000 -19.2267 0.0000
|
|
0.0000 0.0000 -19.2267
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.8639 -0.1219 -0.3478
|
|
0.1252 -0.1940 0.2853
|
|
0.4879 0.2897 0.6409
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.5426 -0.1381 -0.4533
|
|
-0.1381 3.5619 -1.6672
|
|
-0.4533 -1.6672 -1.0210
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-20.9877 -0.7339 -2.2586
|
|
-0.2780 -16.9031 -0.3101
|
|
-0.7709 -0.3193 -17.6159
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,8](DSO) -5.205 8.050 -8.280 iso= -1.812
|
|
J[7,8](PSO) 3.888 -5.298 7.710 iso= 2.100
|
|
J[7,8](FC) -19.227 -19.227 -19.227 iso= -19.227
|
|
J[7,8](SD) -0.269 0.688 0.891 iso= 0.437
|
|
J[7,8](SD/FC) 4.031 -1.300 -2.733 iso= -0.001
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,8](Total) -16.782 -17.087 -21.639 iso= -18.502
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0857
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.3901 0.2053 1.2351
|
|
-0.4963 -5.1222 -1.1300
|
|
3.0606 -0.3365 1.8628
|
|
Paramagnetic contribution to J (Hz):
|
|
4.2034 -0.3031 -0.8818
|
|
0.3874 4.8484 0.9053
|
|
-2.7389 0.0767 -1.4332
|
|
Fermi-contact contribution to J (Hz):
|
|
12.3022 0.0000 0.0000
|
|
0.0000 12.3022 0.0000
|
|
0.0000 0.0000 12.3022
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0252 0.0362 -0.0222
|
|
0.0135 0.0211 0.0389
|
|
-0.0416 0.0143 -0.0256
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0657 0.3681 -0.2307
|
|
0.3681 -0.2469 0.5597
|
|
-0.2307 0.5597 0.3137
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
12.0750 0.3065 0.1003
|
|
0.2727 11.8026 0.3738
|
|
0.0494 0.3142 13.0199
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,9](DSO) -4.021 -5.017 1.388 iso= -2.550
|
|
J[7,9](PSO) 4.006 4.681 -1.069 iso= 2.540
|
|
J[7,9](FC) 12.302 12.302 12.302 iso= 12.302
|
|
J[7,9](SD) -0.013 0.048 -0.014 iso= 0.007
|
|
J[7,9](SD/FC) -0.701 0.179 0.524 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,9](Total) 11.573 12.193 13.132 iso= 12.299
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4446
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6618 0.6550 -0.5042
|
|
-2.9137 0.7291 -6.3417
|
|
0.6583 -0.2561 0.9814
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3155 -0.8323 0.7256
|
|
2.6330 -0.4177 5.6940
|
|
-0.4118 -0.3136 -0.8997
|
|
Fermi-contact contribution to J (Hz):
|
|
6.0716 0.0000 0.0000
|
|
0.0000 6.0716 0.0000
|
|
0.0000 0.0000 6.0716
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0645 -0.0557 0.0363
|
|
0.0513 0.1985 -0.0463
|
|
0.1449 0.0183 0.1417
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2331 0.0127 -0.0746
|
|
0.0127 0.0456 -0.3634
|
|
-0.0746 -0.3634 0.1885
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
5.5567 -0.2203 0.1830
|
|
-0.2167 6.6271 -1.0575
|
|
0.3168 -0.9148 6.4836
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,10](DSO) -1.332 -2.888 4.268 iso= 0.016
|
|
J[7,10](PSO) 0.893 2.488 -3.383 iso= -0.001
|
|
J[7,10](FC) 6.072 6.072 6.072 iso= 6.072
|
|
J[7,10](SD) 0.015 0.187 0.203 iso= 0.135
|
|
J[7,10](SD/FC) -0.158 -0.278 0.438 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,10](Total) 5.489 5.581 7.597 iso= 6.222
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7328
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.0767 -0.0113 2.4694
|
|
-1.7170 0.6721 -1.4905
|
|
-2.6340 0.6602 -0.5892
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.6374 -0.2702 -2.3912
|
|
1.3843 -0.8556 1.4598
|
|
2.6378 -0.6548 0.2790
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.3514 0.0000 0.0000
|
|
0.0000 -0.3514 0.0000
|
|
0.0000 0.0000 -0.3514
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0593 -0.0296 -0.0327
|
|
-0.0156 0.0058 0.0379
|
|
0.0511 0.0034 0.0360
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.4111 -0.1714 0.0045
|
|
-0.1714 -0.0909 -0.0594
|
|
0.0045 -0.0594 -0.3205
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.5584 -0.4825 0.0501
|
|
-0.5196 -0.6201 -0.0523
|
|
0.0593 -0.0506 -0.9461
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,11](DSO) 3.013 0.857 -0.710 iso= 1.053
|
|
J[7,11](PSO) -2.510 -1.103 0.399 iso= -1.071
|
|
J[7,11](FC) -0.351 -0.351 -0.351 iso= -0.351
|
|
J[7,11](SD) 0.060 -0.002 0.043 iso= 0.034
|
|
J[7,11](SD/FC) 0.390 -0.054 -0.335 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,11](Total) 0.601 -0.654 -0.955 iso= -0.336
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8972
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.4777 -0.3956 2.2352
|
|
-2.2248 -2.1702 -1.8703
|
|
1.0256 -0.2077 -1.5864
|
|
Paramagnetic contribution to J (Hz):
|
|
0.5989 0.2428 -2.1127
|
|
2.0830 2.0955 1.8086
|
|
-0.8629 0.1028 1.5092
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5488 0.0000 0.0000
|
|
0.0000 -0.5488 0.0000
|
|
0.0000 0.0000 -0.5488
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0189 0.0275 -0.0033
|
|
-0.0114 0.0147 0.0106
|
|
0.0036 0.0100 -0.0113
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0782 0.1058 -0.1411
|
|
0.1058 0.1121 0.0075
|
|
-0.1411 0.0075 -0.0343
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.5247 -0.0196 -0.0219
|
|
-0.0475 -0.4967 -0.0436
|
|
0.0252 -0.0873 -0.6716
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,12](DSO) 0.056 -2.058 -2.233 iso= -1.411
|
|
J[7,12](PSO) 0.088 2.006 2.110 iso= 1.401
|
|
J[7,12](FC) -0.549 -0.549 -0.549 iso= -0.549
|
|
J[7,12](SD) -0.004 -0.009 -0.002 iso= -0.005
|
|
J[7,12](SD/FC) -0.050 0.069 -0.020 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,12](Total) -0.459 -0.540 -0.694 iso= -0.564
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4286
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.9365 0.5181 1.9773
|
|
0.2605 -2.8624 0.3009
|
|
2.0124 0.4939 -0.8942
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0428 -0.4933 -1.8443
|
|
-0.2286 2.7508 -0.2865
|
|
-1.8810 -0.4692 0.8734
|
|
Fermi-contact contribution to J (Hz):
|
|
6.6056 0.0000 0.0000
|
|
0.0000 6.6056 0.0000
|
|
0.0000 0.0000 6.6056
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0139 0.0010 -0.0227
|
|
-0.0075 -0.0254 0.0009
|
|
-0.0212 0.0053 -0.0034
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0586 -0.0321 -0.1844
|
|
-0.0321 -0.0127 0.0083
|
|
-0.1844 0.0083 0.0710
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
6.6394 -0.0064 -0.0740
|
|
-0.0077 6.4559 0.0236
|
|
-0.0741 0.0382 6.6525
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,13](DSO) -2.940 1.135 -2.888 iso= -1.564
|
|
J[7,13](PSO) 2.824 -0.948 2.791 iso= 1.556
|
|
J[7,13](FC) 6.606 6.606 6.606 iso= 6.606
|
|
J[7,13](SD) -0.026 -0.031 0.014 iso= -0.014
|
|
J[7,13](SD/FC) -0.013 -0.187 0.200 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,13](Total) 6.451 6.574 6.723 iso= 6.583
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3484
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.8897 0.7067 2.1304
|
|
0.2518 -2.0352 0.2087
|
|
-0.5538 -0.0303 -1.9598
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.7388 -0.6698 -2.0885
|
|
-0.2257 1.9352 -0.2018
|
|
0.6201 0.0487 1.8685
|
|
Fermi-contact contribution to J (Hz):
|
|
3.7637 0.0000 0.0000
|
|
0.0000 3.7637 0.0000
|
|
0.0000 0.0000 3.7637
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0238 0.0084 0.0064
|
|
-0.0034 -0.0219 -0.0007
|
|
-0.0198 -0.0008 0.0050
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0855 0.0618 -0.0492
|
|
0.0618 -0.0119 -0.0506
|
|
-0.0492 -0.0506 0.0973
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.8052 0.1072 -0.0009
|
|
0.0845 3.6299 -0.0444
|
|
-0.0027 -0.0330 3.7746
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,14](DSO) -2.009 -1.330 0.234 iso= -1.035
|
|
J[7,14](PSO) 1.922 1.285 -0.142 iso= 1.022
|
|
J[7,14](FC) 3.764 3.764 3.764 iso= 3.764
|
|
J[7,14](SD) -0.022 -0.001 -0.017 iso= -0.014
|
|
J[7,14](SD/FC) -0.072 0.059 0.013 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,14](Total) 3.581 3.777 3.852 iso= 3.737
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0979
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.1341 1.4167 1.6284
|
|
2.2542 -1.1417 1.9184
|
|
0.0755 0.1662 -2.4432
|
|
Paramagnetic contribution to J (Hz):
|
|
1.1838 -1.3348 -1.5730
|
|
-2.0843 1.1291 -1.8630
|
|
-0.0207 -0.1447 2.3513
|
|
Fermi-contact contribution to J (Hz):
|
|
-3.2403 0.0000 0.0000
|
|
0.0000 -3.2403 0.0000
|
|
0.0000 0.0000 -3.2403
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0442 -0.0213 0.0227
|
|
0.0044 0.0503 0.0075
|
|
-0.0133 0.0171 -0.0119
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.5552 -0.7403 0.2123
|
|
-0.7403 -0.4670 -0.1547
|
|
0.2123 -0.1547 -0.0878
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-2.5913 -0.6797 0.2904
|
|
-0.5660 -3.6696 -0.0918
|
|
0.2538 -0.1162 -3.4319
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,15](DSO) -2.327 -2.519 0.127 iso= -1.573
|
|
J[7,15](PSO) 2.287 2.416 -0.039 iso= 1.555
|
|
J[7,15](FC) -3.240 -3.240 -3.240 iso= -3.240
|
|
J[7,15](SD) 0.048 -0.007 0.042 iso= 0.028
|
|
J[7,15](SD/FC) 0.996 -0.152 -0.844 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,15](Total) -2.236 -3.502 -3.955 iso= -3.231
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4347
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.4175 -0.9181 -0.1052
|
|
-2.0733 -0.5592 0.4654
|
|
6.2624 -2.7325 -0.6119
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1638 0.4665 0.5356
|
|
1.5688 0.4118 -0.7738
|
|
-5.7457 2.3681 0.5357
|
|
Fermi-contact contribution to J (Hz):
|
|
5.3960 0.0000 0.0000
|
|
0.0000 5.3960 0.0000
|
|
0.0000 0.0000 5.3960
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1428 -0.1417 -0.0528
|
|
-0.0418 0.0775 -0.0889
|
|
0.0354 0.0122 0.1911
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2756 -0.0682 0.3479
|
|
-0.0682 -0.2222 -0.0238
|
|
0.3479 -0.0238 -0.0535
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
6.0681 -0.6615 0.7255
|
|
-0.6145 5.1040 -0.4210
|
|
0.8999 -0.3760 5.4574
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,9](DSO) -1.396 -2.706 4.348 iso= 0.082
|
|
J[8,9](PSO) 0.948 2.290 -3.455 iso= -0.072
|
|
J[8,9](FC) 5.396 5.396 5.396 iso= 5.396
|
|
J[8,9](SD) 0.019 0.184 0.208 iso= 0.137
|
|
J[8,9](SD/FC) -0.182 -0.259 0.441 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,9](Total) 4.786 4.905 6.939 iso= 5.543
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5991
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9866 0.2582 -0.4232
|
|
-6.0916 2.0880 1.3525
|
|
0.2934 0.1478 -2.0813
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8484 -0.7515 0.4377
|
|
5.5509 -1.6045 -1.4087
|
|
-0.2392 -0.1880 1.6700
|
|
Fermi-contact contribution to J (Hz):
|
|
1.3399 0.0000 0.0000
|
|
0.0000 1.3399 0.0000
|
|
0.0000 0.0000 1.3399
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0856 0.0323 0.0411
|
|
-0.0542 0.0803 -0.0041
|
|
-0.0572 -0.0808 -0.0435
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1593 -0.0491 -0.1144
|
|
-0.0491 0.0849 0.3069
|
|
-0.1144 0.3069 0.0743
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.1281 -0.5101 -0.0588
|
|
-0.6439 1.9887 0.2467
|
|
-0.1174 0.1859 0.9594
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,10](DSO) -3.563 -2.091 3.674 iso= -0.660
|
|
J[8,10](PSO) 3.131 1.738 -2.955 iso= 0.638
|
|
J[8,10](FC) 1.340 1.340 1.340 iso= 1.340
|
|
J[8,10](SD) 0.081 -0.034 0.075 iso= 0.041
|
|
J[8,10](SD/FC) -0.153 -0.030 0.183 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,10](Total) 0.836 0.923 2.317 iso= 1.359
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8219
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.2502 -0.7513 -1.0016
|
|
-1.9411 -2.4954 0.6945
|
|
-2.8054 1.0215 -2.0136
|
|
Paramagnetic contribution to J (Hz):
|
|
0.4388 0.5915 0.8446
|
|
1.7759 2.4178 -0.6117
|
|
2.6788 -0.9524 1.9108
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1257 0.0000 0.0000
|
|
0.0000 -0.1257 0.0000
|
|
0.0000 0.0000 -0.1257
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0146 0.0441 0.0109
|
|
0.0003 -0.0003 0.0034
|
|
0.0148 -0.0094 0.0016
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0826 0.1990 0.1225
|
|
0.1990 0.1274 -0.0437
|
|
0.1225 -0.0437 -0.0448
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0343 0.0833 -0.0236
|
|
0.0342 -0.0762 0.0425
|
|
0.0107 0.0161 -0.2717
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,11](DSO) -1.816 -0.663 -2.280 iso= -1.586
|
|
J[8,11](PSO) 1.825 0.788 2.155 iso= 1.589
|
|
J[8,11](FC) -0.126 -0.126 -0.126 iso= -0.126
|
|
J[8,11](SD) 0.006 -0.022 0.002 iso= -0.004
|
|
J[8,11](SD/FC) 0.114 -0.086 -0.028 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,11](Total) 0.003 -0.109 -0.276 iso= -0.127
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3467
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1383 -1.0337 -0.4951
|
|
-2.5580 -2.0239 0.4216
|
|
0.7016 -0.2225 -2.8715
|
|
Paramagnetic contribution to J (Hz):
|
|
0.3061 0.8715 0.5213
|
|
2.4015 1.9985 -0.4160
|
|
-0.6910 0.2308 2.7774
|
|
Fermi-contact contribution to J (Hz):
|
|
1.4405 0.0000 0.0000
|
|
0.0000 1.4405 0.0000
|
|
0.0000 0.0000 1.4405
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0125 0.0298 -0.0090
|
|
-0.0157 0.0235 0.0091
|
|
0.0067 -0.0142 0.0193
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1716 0.1830 0.0613
|
|
0.1830 -0.0133 0.1524
|
|
0.0613 0.1524 0.1850
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.4492 0.0505 0.0786
|
|
0.0108 1.4252 0.1670
|
|
0.0787 0.1465 1.5507
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,12](DSO) -2.825 0.616 -2.825 iso= -1.678
|
|
J[8,12](PSO) 2.732 -0.388 2.738 iso= 1.694
|
|
J[8,12](FC) 1.441 1.441 1.441 iso= 1.441
|
|
J[8,12](SD) 0.026 0.010 0.019 iso= 0.018
|
|
J[8,12](SD/FC) -0.057 -0.255 0.312 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,12](Total) 1.316 1.424 1.686 iso= 1.475
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3508
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.9167 -0.2521 -0.4692
|
|
0.1881 -2.0980 0.0460
|
|
2.2216 -0.0396 -1.9315
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.7643 0.2633 0.5387
|
|
-0.1952 1.9907 -0.0551
|
|
-2.1722 0.0408 1.8461
|
|
Fermi-contact contribution to J (Hz):
|
|
3.7588 0.0000 0.0000
|
|
0.0000 3.7588 0.0000
|
|
0.0000 0.0000 3.7588
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0234 -0.0034 -0.0200
|
|
-0.0060 -0.0192 0.0078
|
|
0.0085 0.0093 0.0018
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0793 -0.0793 -0.0283
|
|
-0.0793 0.0226 0.0727
|
|
-0.0283 0.0727 0.0566
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.8086 -0.0715 0.0212
|
|
-0.0923 3.6550 0.0714
|
|
0.0295 0.0832 3.7318
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,13](DSO) -2.012 -1.338 0.237 iso= -1.038
|
|
J[8,13](PSO) 1.925 1.292 -0.145 iso= 1.024
|
|
J[8,13](FC) 3.759 3.759 3.759 iso= 3.759
|
|
J[8,13](SD) -0.022 -0.001 -0.017 iso= -0.014
|
|
J[8,13](SD/FC) -0.072 0.061 0.011 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,13](Total) 3.577 3.774 3.845 iso= 3.732
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9193
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.5382 -0.1622 -0.6872
|
|
0.1214 -2.9069 0.0181
|
|
-0.7375 0.0528 -2.5779
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.4006 0.1755 0.6739
|
|
-0.1258 2.8198 -0.0128
|
|
0.7274 -0.0539 2.5050
|
|
Fermi-contact contribution to J (Hz):
|
|
0.8089 0.0000 0.0000
|
|
0.0000 0.8089 0.0000
|
|
0.0000 0.0000 0.8089
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0254 -0.0073 0.0057
|
|
0.0082 -0.0145 0.0031
|
|
0.0030 0.0064 0.0123
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2146 -0.0072 -0.0078
|
|
-0.0072 0.0018 0.0359
|
|
-0.0078 0.0359 0.2127
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.7065 -0.0012 -0.0153
|
|
-0.0034 0.7091 0.0443
|
|
-0.0149 0.0413 0.9611
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,14](DSO) -2.910 0.446 -2.483 iso= -1.649
|
|
J[8,14](PSO) 2.822 -0.310 2.412 iso= 1.641
|
|
J[8,14](FC) 0.809 0.809 0.809 iso= 0.809
|
|
J[8,14](SD) -0.015 -0.025 0.012 iso= -0.009
|
|
J[8,14](SD/FC) -0.004 -0.214 0.218 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,14](Total) 0.702 0.706 0.969 iso= 0.792
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2005
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1057 0.6375 -0.7853
|
|
2.9377 -2.0664 -0.6394
|
|
-0.1490 0.0188 -2.6075
|
|
Paramagnetic contribution to J (Hz):
|
|
0.2140 -0.5137 0.7805
|
|
-2.7861 2.0239 0.6373
|
|
0.1158 -0.0601 2.5142
|
|
Fermi-contact contribution to J (Hz):
|
|
-1.7049 0.0000 0.0000
|
|
0.0000 -1.7049 0.0000
|
|
0.0000 0.0000 -1.7049
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0023 0.0185 -0.0009
|
|
-0.0023 0.0355 -0.0278
|
|
0.0109 -0.0284 -0.0003
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2340 -0.4764 0.1146
|
|
-0.4764 -0.2862 -0.0344
|
|
0.1146 -0.0344 0.0523
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.3602 -0.3341 0.1088
|
|
-0.3271 -1.9982 -0.0643
|
|
0.0923 -0.1042 -1.7461
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,15](DSO) -1.893 -2.242 -0.645 iso= -1.593
|
|
J[8,15](PSO) 1.870 2.169 0.713 iso= 1.584
|
|
J[8,15](FC) -1.705 -1.705 -1.705 iso= -1.705
|
|
J[8,15](SD) 0.008 -0.002 0.032 iso= 0.013
|
|
J[8,15](SD/FC) 0.529 0.009 -0.538 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,15](Total) -1.191 -1.771 -2.142 iso= -1.702
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7798
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.9028 2.2293 5.9486
|
|
1.3823 -0.7892 12.2991
|
|
0.9007 2.6699 0.0164
|
|
Paramagnetic contribution to J (Hz):
|
|
3.9919 -1.2564 -5.1707
|
|
-0.4580 1.4939 -10.4113
|
|
-0.4787 -1.4687 1.0903
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.4096 0.0000 0.0000
|
|
0.0000 -13.4096 0.0000
|
|
0.0000 0.0000 -13.4096
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0488 0.4675 0.1015
|
|
0.3942 0.5314 0.3539
|
|
-0.3483 -0.4875 0.7585
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
2.7692 -2.6272 0.8118
|
|
-2.6272 -0.7175 0.4934
|
|
0.8118 0.4934 -2.0514
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.6000 -1.1868 1.6912
|
|
-1.3088 -12.8910 2.7351
|
|
0.8856 1.2071 -13.5958
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,10](DSO) -5.531 8.150 -8.294 iso= -1.892
|
|
J[9,10](PSO) 4.176 -5.374 7.774 iso= 2.192
|
|
J[9,10](FC) -13.410 -13.410 -13.410 iso= -13.410
|
|
J[9,10](SD) -0.283 0.646 0.879 iso= 0.414
|
|
J[9,10](SD/FC) 4.214 -1.292 -2.922 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,10](Total) -10.833 -11.281 -15.973 iso= -12.696
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0861
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.4267 -0.1884 -2.7858
|
|
-0.6846 -4.9618 1.5020
|
|
-2.6752 0.5472 1.4757
|
|
Paramagnetic contribution to J (Hz):
|
|
4.3779 0.1285 2.3189
|
|
0.6048 4.6470 -1.4128
|
|
2.2109 -0.4354 -1.1249
|
|
Fermi-contact contribution to J (Hz):
|
|
14.6130 0.0000 0.0000
|
|
0.0000 14.6130 0.0000
|
|
0.0000 0.0000 14.6130
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0010 0.0043 0.0505
|
|
0.0090 0.0545 -0.0109
|
|
0.0492 -0.0077 -0.0076
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.7995 0.0508 0.4960
|
|
0.0508 0.3358 0.0367
|
|
0.4960 0.0367 0.4637
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
13.7637 -0.0047 0.0795
|
|
-0.0200 14.6885 0.1150
|
|
0.0809 0.1408 15.4198
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,11](DSO) -4.160 -5.121 1.368 iso= -2.638
|
|
J[9,11](PSO) 4.156 4.791 -1.047 iso= 2.633
|
|
J[9,11](FC) 14.613 14.613 14.613 iso= 14.613
|
|
J[9,11](SD) -0.006 0.056 -0.004 iso= 0.015
|
|
J[9,11](SD/FC) -0.843 0.328 0.515 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,11](Total) 13.759 14.667 15.445 iso= 14.624
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5392
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.9938 -1.2925 -4.9810
|
|
-2.9434 -0.7661 3.9414
|
|
0.3457 0.1378 -1.3638
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.5992 0.9156 4.5148
|
|
2.4997 0.5610 -3.7325
|
|
-0.7535 0.0595 1.1747
|
|
Fermi-contact contribution to J (Hz):
|
|
2.8975 0.0000 0.0000
|
|
0.0000 2.8975 0.0000
|
|
0.0000 0.0000 2.8975
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1200 -0.0863 -0.0333
|
|
-0.0224 0.0052 0.0429
|
|
-0.0308 -0.1025 0.1065
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2172 -0.1696 -0.0557
|
|
-0.1696 0.2594 0.2177
|
|
-0.0557 0.2177 -0.0423
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.1949 -0.6327 -0.5552
|
|
-0.6356 2.9569 0.4694
|
|
-0.4943 0.3125 2.7727
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,12](DSO) -2.252 -2.986 4.102 iso= -0.379
|
|
J[9,12](PSO) 1.856 2.600 -3.319 iso= 0.379
|
|
J[9,12](FC) 2.897 2.897 2.897 iso= 2.897
|
|
J[9,12](SD) 0.027 0.076 0.128 iso= 0.077
|
|
J[9,12](SD/FC) -0.125 -0.121 0.246 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,12](Total) 2.404 2.466 4.054 iso= 2.975
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7336
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.9760 0.8993 -3.0176
|
|
0.9194 0.8831 -1.3083
|
|
2.2366 1.1323 -0.7057
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.5733 -0.5514 2.9092
|
|
-0.5960 -1.0372 1.2526
|
|
-2.2602 -1.1475 0.4024
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.3502 0.0000 0.0000
|
|
0.0000 -0.3502 0.0000
|
|
0.0000 0.0000 -0.3502
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0556 0.0331 0.0430
|
|
0.0214 -0.0015 0.0122
|
|
-0.0387 -0.0267 0.0452
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.3907 0.1875 -0.0556
|
|
0.1875 -0.0576 -0.0270
|
|
-0.0556 -0.0270 -0.3330
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.4990 0.5685 -0.1210
|
|
0.5322 -0.5634 -0.0704
|
|
-0.1179 -0.0688 -0.9414
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,13](DSO) 3.159 0.709 -0.715 iso= 1.051
|
|
J[9,13](PSO) -2.693 -0.919 0.404 iso= -1.069
|
|
J[9,13](FC) -0.350 -0.350 -0.350 iso= -0.350
|
|
J[9,13](SD) 0.060 -0.004 0.043 iso= 0.033
|
|
J[9,13](SD/FC) 0.426 -0.090 -0.336 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,13](Total) 0.603 -0.654 -0.954 iso= -0.335
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8217
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.3739 1.0652 -3.2517
|
|
0.5233 -2.8928 -0.8779
|
|
-1.1824 -0.4412 -1.4941
|
|
Paramagnetic contribution to J (Hz):
|
|
0.5462 -0.9342 3.0797
|
|
-0.4071 2.7786 0.8064
|
|
0.9843 0.3545 1.4443
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1422 0.0000 0.0000
|
|
0.0000 -0.1422 0.0000
|
|
0.0000 0.0000 -0.1422
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0125 0.0038 0.0137
|
|
-0.0391 -0.0002 0.0105
|
|
0.0252 -0.0022 -0.0012
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0623 -0.1602 0.1840
|
|
-0.1602 0.1194 -0.0053
|
|
0.1840 -0.0053 -0.0570
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0447 -0.0254 0.0256
|
|
-0.0831 -0.1371 -0.0662
|
|
0.0111 -0.0942 -0.2502
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,14](DSO) -2.800 0.711 -2.672 iso= -1.587
|
|
J[9,14](PSO) 2.687 -0.441 2.523 iso= 1.590
|
|
J[9,14](FC) -0.142 -0.142 -0.142 iso= -0.142
|
|
J[9,14](SD) 0.015 -0.033 0.004 iso= -0.005
|
|
J[9,14](SD/FC) 0.228 -0.224 -0.004 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,14](Total) -0.011 -0.129 -0.291 iso= -0.144
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1128
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6930 1.0374 -1.4131
|
|
1.3311 -0.2758 -2.6086
|
|
-0.2281 -0.1991 -1.5326
|
|
Paramagnetic contribution to J (Hz):
|
|
1.6144 -0.9218 1.3571
|
|
-1.2284 0.3229 2.5186
|
|
0.1927 0.1570 1.4540
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1353 0.0000 0.0000
|
|
0.0000 0.1353 0.0000
|
|
0.0000 0.0000 0.1353
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0192 -0.0394 0.0095
|
|
0.0323 -0.0324 0.0057
|
|
-0.0244 0.0213 -0.0038
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0052 -0.0870 0.0550
|
|
-0.0870 -0.0365 0.0446
|
|
0.0550 0.0446 0.0312
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0426 -0.0108 0.0084
|
|
0.0481 0.1134 -0.0398
|
|
-0.0048 0.0237 0.0841
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,15](DSO) -2.360 -2.358 1.216 iso= -1.167
|
|
J[9,15](PSO) 2.220 2.251 -1.080 iso= 1.130
|
|
J[9,15](FC) 0.135 0.135 0.135 iso= 0.135
|
|
J[9,15](SD) -0.021 0.001 -0.035 iso= -0.018
|
|
J[9,15](SD/FC) 0.067 0.054 -0.121 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,15](Total) 0.041 0.083 0.116 iso= 0.080
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5397
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7956 3.0204 -0.6435
|
|
-0.2359 -1.9388 0.0773
|
|
-4.9261 -3.9967 0.0035
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.4402 -2.6971 0.1192
|
|
0.4771 1.6399 -0.2576
|
|
4.3688 3.8021 -0.0595
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9067 0.0000 0.0000
|
|
0.0000 2.9067 0.0000
|
|
0.0000 0.0000 2.9067
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1144 0.0154 -0.0448
|
|
0.0770 0.0394 0.1232
|
|
-0.0580 -0.0208 0.0785
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2328 0.1204 -0.0901
|
|
0.1204 0.1073 -0.2693
|
|
-0.0901 -0.2693 0.1257
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.1437 0.4591 -0.6592
|
|
0.4385 2.7544 -0.3265
|
|
-0.7054 -0.4847 3.0550
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,11](DSO) -2.239 -2.984 4.084 iso= -0.380
|
|
J[10,11](PSO) 1.841 2.602 -3.303 iso= 0.380
|
|
J[10,11](FC) 2.907 2.907 2.907 iso= 2.907
|
|
J[10,11](SD) 0.024 0.079 0.129 iso= 0.077
|
|
J[10,11](SD/FC) -0.119 -0.128 0.246 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,11](Total) 2.414 2.477 4.062 iso= 2.984
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5032
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.7873 3.7674 0.2384
|
|
-3.0984 -3.2024 0.1690
|
|
1.3757 0.5157 -1.3565
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.9289 -3.6821 -0.2250
|
|
3.0938 2.7607 -0.1478
|
|
-1.3462 -0.5349 0.9160
|
|
Fermi-contact contribution to J (Hz):
|
|
3.8570 0.0000 0.0000
|
|
0.0000 3.8570 0.0000
|
|
0.0000 0.0000 3.8570
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1653 0.0192 -0.0226
|
|
-0.0251 0.1445 -0.1068
|
|
-0.0201 0.0508 -0.0144
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1726 0.0575 0.2780
|
|
0.0575 -0.1879 0.0437
|
|
0.2780 0.0437 0.0155
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
5.0533 0.1620 0.2687
|
|
0.0279 3.3718 -0.0419
|
|
0.2874 0.0752 3.4177
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,12](DSO) -3.267 -1.435 3.930 iso= -0.257
|
|
J[10,12](PSO) 2.824 1.023 -3.099 iso= 0.249
|
|
J[10,12](FC) 3.857 3.857 3.857 iso= 3.857
|
|
J[10,12](SD) 0.149 -0.006 0.153 iso= 0.098
|
|
J[10,12](SD/FC) -0.197 -0.067 0.264 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,12](Total) 3.366 3.372 5.104 iso= 3.948
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8979
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.6533 2.5000 0.2214
|
|
1.1447 -1.2743 0.1696
|
|
1.8650 1.9114 -2.3068
|
|
Paramagnetic contribution to J (Hz):
|
|
0.7552 -2.3058 -0.1207
|
|
-0.9528 1.2713 -0.0791
|
|
-1.8036 -1.8664 2.1771
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5568 0.0000 0.0000
|
|
0.0000 -0.5568 0.0000
|
|
0.0000 0.0000 -0.5568
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0180 0.0105 0.0008
|
|
-0.0284 0.0049 -0.0155
|
|
0.0068 -0.0161 -0.0023
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0632 -0.1560 -0.0958
|
|
-0.1560 0.0750 -0.0540
|
|
-0.0958 -0.0540 -0.0119
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.5360 0.0487 0.0057
|
|
0.0075 -0.4800 0.0210
|
|
-0.0276 -0.0252 -0.7006
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,13](DSO) 0.025 -2.173 -2.086 iso= -1.411
|
|
J[10,13](PSO) 0.121 2.109 1.974 iso= 1.401
|
|
J[10,13](FC) -0.557 -0.557 -0.557 iso= -0.557
|
|
J[10,13](SD) -0.004 -0.009 -0.002 iso= -0.005
|
|
J[10,13](SD/FC) -0.053 0.083 -0.030 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,13](Total) -0.468 -0.547 -0.701 iso= -0.572
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3468
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.3449 2.7413 -0.1894
|
|
0.9187 -1.9773 -0.0351
|
|
-0.7905 -0.7317 -2.7115
|
|
Paramagnetic contribution to J (Hz):
|
|
0.4942 -2.5797 0.1480
|
|
-0.7467 1.9582 0.0034
|
|
0.7618 0.7035 2.6295
|
|
Fermi-contact contribution to J (Hz):
|
|
1.4149 0.0000 0.0000
|
|
0.0000 1.4149 0.0000
|
|
0.0000 0.0000 1.4149
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0132 0.0164 0.0007
|
|
-0.0316 0.0239 0.0128
|
|
0.0017 -0.0110 0.0181
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1522 -0.1583 0.1244
|
|
-0.1583 -0.1035 -0.0508
|
|
0.1244 -0.0508 0.2557
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.4252 0.0196 0.0836
|
|
-0.0179 1.3162 -0.0697
|
|
0.0974 -0.0900 1.6068
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,14](DSO) -2.837 0.628 -2.825 iso= -1.678
|
|
J[10,14](PSO) 2.743 -0.399 2.738 iso= 1.694
|
|
J[10,14](FC) 1.415 1.415 1.415 iso= 1.415
|
|
J[10,14](SD) 0.026 0.010 0.019 iso= 0.018
|
|
J[10,14](SD/FC) -0.056 -0.256 0.312 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,14](Total) 1.291 1.397 1.660 iso= 1.449
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7797
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.7645 -0.1539 6.9992
|
|
-1.0777 -5.3719 -10.0941
|
|
1.4282 -0.7642 4.4617
|
|
Paramagnetic contribution to J (Hz):
|
|
3.9496 -0.5541 -5.8445
|
|
0.2940 5.0898 8.7237
|
|
-0.6630 0.0592 -2.4639
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.4294 0.0000 0.0000
|
|
0.0000 -13.4294 0.0000
|
|
0.0000 0.0000 -13.4294
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0035 -0.4370 0.2709
|
|
-0.5230 0.5453 -0.2846
|
|
-0.2243 0.5392 0.6946
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
2.4474 2.9418 -0.0714
|
|
2.9418 -0.8531 -0.8320
|
|
-0.0714 -0.8320 -1.5932
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.7934 1.7968 1.3543
|
|
1.6350 -14.0193 -2.4871
|
|
0.4695 -0.9978 -12.3302
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,12](DSO) -5.527 8.148 -8.296 iso= -1.892
|
|
J[11,12](PSO) 4.173 -5.373 7.775 iso= 2.192
|
|
J[11,12](FC) -13.429 -13.429 -13.429 iso= -13.429
|
|
J[11,12](SD) -0.283 0.647 0.879 iso= 0.414
|
|
J[11,12](SD/FC) 4.207 -1.277 -2.929 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,12](Total) -10.859 -11.284 -15.999 iso= -12.714
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0853
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.4429 1.4673 2.6530
|
|
0.1991 -3.8416 2.4717
|
|
1.1076 3.1714 0.6391
|
|
Paramagnetic contribution to J (Hz):
|
|
4.2389 -1.2645 -2.4041
|
|
0.0039 3.8134 -2.0346
|
|
-0.8231 -2.7674 -0.4381
|
|
Fermi-contact contribution to J (Hz):
|
|
12.2934 0.0000 0.0000
|
|
0.0000 12.2934 0.0000
|
|
0.0000 0.0000 12.2934
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0285 -0.0250 -0.0341
|
|
-0.0400 -0.0040 -0.0240
|
|
-0.0067 -0.0482 -0.0040
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0240 -0.3947 -0.0774
|
|
-0.3947 -0.5721 -0.2728
|
|
-0.0774 -0.2728 0.5953
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
12.0939 -0.2170 0.1375
|
|
-0.2318 11.6891 0.1403
|
|
0.2004 0.0829 13.0857
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,13](DSO) -4.011 -5.014 1.379 iso= -2.548
|
|
J[11,13](PSO) 3.997 4.678 -1.061 iso= 2.538
|
|
J[11,13](FC) 12.293 12.293 12.293 iso= 12.293
|
|
J[11,13](SD) -0.014 0.048 -0.014 iso= 0.007
|
|
J[11,13](SD/FC) -0.697 0.176 0.520 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,13](Total) 11.570 12.181 13.118 iso= 12.290
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4341
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.1922 4.0463 5.0775
|
|
0.9160 0.4100 2.7562
|
|
-0.3824 -0.7839 -1.3474
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.0012 -3.3915 -4.7756
|
|
-0.3386 -0.2747 -2.4288
|
|
0.6230 1.0509 1.0513
|
|
Fermi-contact contribution to J (Hz):
|
|
5.4711 0.0000 0.0000
|
|
0.0000 5.4711 0.0000
|
|
0.0000 0.0000 5.4711
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1329 0.0522 0.0189
|
|
0.1189 0.1228 0.0146
|
|
-0.1005 0.1092 0.1561
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2614 0.2071 0.2999
|
|
0.2071 -0.1713 0.0888
|
|
0.2999 0.0888 -0.0908
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
6.0564 0.9141 0.6207
|
|
0.9034 5.5579 0.4308
|
|
0.4401 0.4651 5.2402
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,14](DSO) -1.377 -2.723 4.355 iso= 0.085
|
|
J[11,14](PSO) 0.928 2.308 -3.461 iso= -0.075
|
|
J[11,14](FC) 5.471 5.471 5.471 iso= 5.471
|
|
J[11,14](SD) 0.019 0.184 0.208 iso= 0.137
|
|
J[11,14](SD/FC) -0.186 -0.261 0.446 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,14](Total) 4.856 4.979 7.020 iso= 5.618
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8390
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.6564 1.1338 0.5635
|
|
-0.0682 0.9343 2.7691
|
|
-0.0364 0.0527 -2.1844
|
|
Paramagnetic contribution to J (Hz):
|
|
2.5127 -1.0445 -0.5653
|
|
0.0730 -0.7485 -2.6943
|
|
0.0234 0.0316 2.0542
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5068 0.0000 0.0000
|
|
0.0000 -0.5068 0.0000
|
|
0.0000 0.0000 -0.5068
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0435 0.0226 -0.0238
|
|
-0.0010 -0.0563 0.0063
|
|
-0.0106 -0.0224 0.0012
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2332 -0.0386 -0.0174
|
|
-0.0386 -0.1683 -0.0998
|
|
-0.0174 -0.0998 -0.0647
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.4607 0.0733 -0.0430
|
|
-0.0348 -0.5456 -0.0187
|
|
-0.0409 -0.0379 -0.7005
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,15](DSO) -2.513 0.204 -1.597 iso= -1.302
|
|
J[11,15](PSO) 2.396 -0.075 1.498 iso= 1.273
|
|
J[11,15](FC) -0.507 -0.507 -0.507 iso= -0.507
|
|
J[11,15](SD) -0.032 -0.058 -0.008 iso= -0.033
|
|
J[11,15](SD/FC) 0.208 -0.111 -0.097 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,15](Total) -0.448 -0.547 -0.711 iso= -0.569
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4441
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7721 2.7796 -0.2985
|
|
-1.0359 2.8923 -0.3727
|
|
-0.5698 5.6704 -1.0630
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3992 -2.4861 0.4212
|
|
1.2228 -2.2015 0.7485
|
|
0.6979 -5.2170 0.7922
|
|
Fermi-contact contribution to J (Hz):
|
|
6.0246 0.0000 0.0000
|
|
0.0000 6.0246 0.0000
|
|
0.0000 0.0000 6.0246
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0635 -0.0078 0.1566
|
|
0.0558 0.2039 -0.0333
|
|
0.0163 0.0294 0.1369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2267 -0.0578 -0.0823
|
|
-0.0578 0.2774 0.3228
|
|
-0.0823 0.3228 -0.0497
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
5.4884 0.2279 0.1969
|
|
0.1849 7.1966 0.6653
|
|
0.0621 0.8056 5.8411
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,13](DSO) -1.333 -2.875 4.265 iso= 0.019
|
|
J[12,13](PSO) 0.894 2.475 -3.379 iso= -0.003
|
|
J[12,13](FC) 6.025 6.025 6.025 iso= 6.025
|
|
J[12,13](SD) 0.014 0.187 0.203 iso= 0.135
|
|
J[12,13](SD/FC) -0.156 -0.276 0.434 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,13](Total) 5.443 5.536 7.547 iso= 6.175
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5999
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.2987 5.6364 -1.6206
|
|
-0.5857 1.4748 -1.3593
|
|
-0.1686 -2.5467 -1.1640
|
|
Paramagnetic contribution to J (Hz):
|
|
2.1046 -5.1441 1.5083
|
|
1.0203 -1.0033 1.1034
|
|
0.0333 2.3050 0.8205
|
|
Fermi-contact contribution to J (Hz):
|
|
1.3347 0.0000 0.0000
|
|
0.0000 1.3347 0.0000
|
|
0.0000 0.0000 1.3347
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0838 0.0318 -0.0749
|
|
-0.0173 0.0931 0.0299
|
|
0.0502 -0.0397 -0.0566
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1624 0.0018 -0.1061
|
|
0.0018 -0.1037 -0.2522
|
|
-0.1061 -0.2522 0.2659
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.0621 0.5260 -0.2932
|
|
0.4191 1.7957 -0.4782
|
|
-0.1912 -0.5337 1.2004
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,14](DSO) -3.562 -2.094 3.669 iso= -0.663
|
|
J[12,14](PSO) 3.131 1.743 -2.952 iso= 0.641
|
|
J[12,14](FC) 1.335 1.335 1.335 iso= 1.335
|
|
J[12,14](SD) 0.080 -0.034 0.074 iso= 0.040
|
|
J[12,14](SD/FC) -0.153 -0.032 0.184 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,14](Total) 0.831 0.917 2.310 iso= 1.353
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3912
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.2024 0.7614 -0.1557
|
|
-1.0933 0.7938 -0.8240
|
|
0.0586 -0.3045 -2.7247
|
|
Paramagnetic contribution to J (Hz):
|
|
3.0863 -0.7582 0.1484
|
|
1.0689 -0.5669 0.7852
|
|
-0.0644 0.2701 2.6460
|
|
Fermi-contact contribution to J (Hz):
|
|
1.2390 0.0000 0.0000
|
|
0.0000 1.2390 0.0000
|
|
0.0000 0.0000 1.2390
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0010 0.0245 -0.0161
|
|
-0.0207 -0.0171 -0.0057
|
|
0.0052 0.0084 0.0139
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0905 -0.0259 -0.0694
|
|
-0.0259 -0.3483 0.0563
|
|
-0.0694 0.0563 0.2578
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.2124 0.0018 -0.0927
|
|
-0.0710 1.1005 0.0118
|
|
-0.0700 0.0303 1.4320
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,15](DSO) 0.434 -2.767 -2.800 iso= -1.711
|
|
J[12,15](PSO) -0.236 2.683 2.718 iso= 1.722
|
|
J[12,15](FC) 1.239 1.239 1.239 iso= 1.239
|
|
J[12,15](SD) -0.015 -0.005 0.016 iso= -0.001
|
|
J[12,15](SD/FC) -0.331 0.043 0.289 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,15](Total) 1.091 1.193 1.462 iso= 1.248
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7651
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-6.0372 -0.3399 -11.1155
|
|
-0.0627 -5.4215 -0.4555
|
|
-0.1920 0.2970 6.0284
|
|
Paramagnetic contribution to J (Hz):
|
|
5.9278 0.3870 9.6065
|
|
0.1233 4.0445 0.4537
|
|
-0.6347 -0.2474 -3.6778
|
|
Fermi-contact contribution to J (Hz):
|
|
-19.2726 0.0000 0.0000
|
|
0.0000 -19.2726 0.0000
|
|
0.0000 0.0000 -19.2726
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.8596 0.0669 -0.3733
|
|
0.1020 -0.2767 0.0110
|
|
0.5014 0.0532 0.7273
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.5241 -0.3849 -0.4542
|
|
-0.3849 4.0909 -0.1159
|
|
-0.4542 -0.1159 -1.5686
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-21.0466 -0.2708 -2.3365
|
|
-0.2223 -16.8354 -0.1066
|
|
-0.7795 -0.0130 -17.7633
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,14](DSO) -5.256 8.104 -8.279 iso= -1.810
|
|
J[13,14](PSO) 3.922 -5.336 7.708 iso= 2.098
|
|
J[13,14](FC) -19.273 -19.273 -19.273 iso= -19.273
|
|
J[13,14](SD) -0.273 0.691 0.892 iso= 0.437
|
|
J[13,14](SD/FC) 4.061 -1.335 -2.728 iso= -0.001
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,14](Total) -16.818 -17.147 -21.679 iso= -18.548
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6633
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.7642 0.6746 -0.3330
|
|
-2.9355 0.6615 -5.7253
|
|
0.5972 -0.6941 -0.4651
|
|
Paramagnetic contribution to J (Hz):
|
|
2.5019 -0.8740 0.5006
|
|
2.6749 -0.2689 5.2478
|
|
-0.4661 0.1839 0.3787
|
|
Fermi-contact contribution to J (Hz):
|
|
2.1525 0.0000 0.0000
|
|
0.0000 2.1525 0.0000
|
|
0.0000 0.0000 2.1525
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0118 0.0391 0.0105
|
|
-0.0737 0.0772 -0.0750
|
|
0.1386 0.0847 0.0233
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4094 0.5688 -0.3933
|
|
0.5688 0.2113 -0.1029
|
|
-0.3933 -0.1029 0.1983
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.4927 0.4085 -0.2152
|
|
0.2345 2.8337 -0.6554
|
|
-0.1236 -0.5284 2.2878
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,15](DSO) -2.179 -3.103 2.714 iso= -0.856
|
|
J[13,15](PSO) 2.042 2.708 -2.138 iso= 0.871
|
|
J[13,15](FC) 2.153 2.153 2.153 iso= 2.153
|
|
J[13,15](SD) 0.027 0.049 0.036 iso= 0.037
|
|
J[13,15](SD/FC) -0.624 0.104 0.521 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,15](Total) 1.418 1.911 3.285 iso= 2.205
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5042
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.3401 0.3075 -0.3914
|
|
-6.3391 1.8744 2.0258
|
|
0.2959 -0.0111 -1.3052
|
|
Paramagnetic contribution to J (Hz):
|
|
1.2911 -0.8503 0.3456
|
|
5.7486 -1.3135 -1.9825
|
|
-0.3000 0.0728 0.8737
|
|
Fermi-contact contribution to J (Hz):
|
|
5.6393 0.0000 0.0000
|
|
0.0000 5.6393 0.0000
|
|
0.0000 0.0000 5.6393
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.2134 0.0516 0.0056
|
|
-0.0950 0.1937 0.0109
|
|
-0.1035 -0.0856 0.0235
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.5246 0.1189 -0.0197
|
|
0.1189 0.4348 0.3439
|
|
-0.0197 0.3439 0.0897
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
5.2791 -0.3724 -0.0598
|
|
-0.5666 6.8286 0.3980
|
|
-0.1273 0.3200 5.3210
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,15](DSO) -2.766 -1.439 3.435 iso= -0.257
|
|
J[14,15](PSO) 2.455 1.048 -2.652 iso= 0.284
|
|
J[14,15](FC) 5.639 5.639 5.639 iso= 5.639
|
|
J[14,15](SD) 0.206 0.036 0.189 iso= 0.144
|
|
J[14,15](SD/FC) -0.386 -0.042 0.429 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,15](Total) 5.148 5.241 7.040 iso= 5.810
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
6 H 7 H 8 H 9 H 10 H 11 H
|
|
6 H 0.000 2.196 5.820 -0.567 1.244 0.083
|
|
7 H 2.196 0.000 -18.502 12.299 6.222 -0.336
|
|
8 H 5.820 -18.502 0.000 5.543 1.359 -0.127
|
|
9 H -0.567 12.299 5.543 0.000 -12.696 14.624
|
|
10 H 1.244 6.222 1.359 -12.696 0.000 2.984
|
|
11 H 0.083 -0.336 -0.127 14.624 2.984 0.000
|
|
12 H 0.000 -0.564 1.475 2.975 3.948 -12.714
|
|
13 H -3.233 6.583 3.732 -0.335 -0.572 12.290
|
|
14 H -1.703 3.737 0.792 -0.144 1.449 5.618
|
|
15 H 10.363 -3.231 -1.702 0.080 0.000 -0.569
|
|
12 H 13 H 14 H 15 H
|
|
6 H 0.000 -3.233 -1.703 10.363
|
|
7 H -0.564 6.583 3.737 -3.231
|
|
8 H 1.475 3.732 0.792 -1.702
|
|
9 H 2.975 -0.335 -0.144 0.080
|
|
10 H 3.948 -0.572 1.449 0.000
|
|
11 H -12.714 12.290 5.618 -0.569
|
|
12 H 0.000 6.175 1.353 1.248
|
|
13 H 6.175 0.000 -18.548 2.205
|
|
14 H 1.353 -18.548 0.000 5.810
|
|
15 H 1.248 2.205 5.810 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 3.3 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 106.3 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
|
|
|
|
In addition to the list printed below, the program has created the file orca_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 ... 100.922 sec (= 1.682 min)
|
|
Startup calculation ... 3.802 sec (= 0.063 min) 3.8 %
|
|
SCF iterations ... 46.944 sec (= 0.782 min) 46.5 %
|
|
Property integrals ... 3.961 sec (= 0.066 min) 3.9 %
|
|
SCF Response ... 41.903 sec (= 0.698 min) 41.5 %
|
|
Property calculations ... 4.312 sec (= 0.072 min) 4.3 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 1 minutes 41 seconds 784 msec
|