2298 lines
98 KiB
Plaintext
2298 lines
98 KiB
Plaintext
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*****************
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* O R C A *
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*****************
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#,
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###
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####
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#####
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######
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########,
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,,################,,,,,
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,,#################################,,
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,,##########################################,,
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,#########################################, ''#####,
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,#############################################,, '####,
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,##################################################,,,,####,
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,###########'''' ''''###############################
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,#####'' ,,,,##########,,,, '''####''' '####
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,##' ,,,,###########################,,, '##
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' ,,###'''' '''############,,,
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,,##'' '''############,,,, ,,,,,,###''
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,#'' '''#######################'''
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' ''''####''''
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,#######, #######, ,#######, ##
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
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## ## ## ,#' ## #' '# #' ,# #
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## ## ####### ## ,######, #####, #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
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'#######' ## ## '#######' #' '# '####' # #
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#########################################################
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# -***- #
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# Department of theory and spectroscopy #
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# #
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# Frank Neese #
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# #
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# Directorship, Architecture, Infrastructure #
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# SHARK, DRIVERS #
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# Core code/Algorithms in most modules #
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# #
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# Max Planck Institute fuer Kohlenforschung #
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# Kaiser Wilhelm Platz 1 #
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# D-45470 Muelheim/Ruhr #
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# Germany #
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# #
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# All rights reserved #
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# -***- #
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#########################################################
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Program Version 6.1.0 - RELEASE -
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(GIT: $679e74b$)
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($2025-06-10 18:02:51 +0200$)
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With contributions from (in alphabetic order):
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[Max-Planck-Institut fuer Kohlenforschung]
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Daniel Aravena : Magnetic Suceptibility
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Dmytro Bykov : pre 5.0 version of the SCF Hessian
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Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Pauline Colinet : FMM embedding
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Dipayan Datta : RHF DLPNO-CCSD density
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Achintya Kumar Dutta : EOM-CC, STEOM-CC
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Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
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Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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Ingolf Harden : AUTO-CI MPn and infrastructure
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Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
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Lee Huntington : MR-EOM, pCC
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
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Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
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Axel Koslowski : Symmetry handling
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Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
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Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Spencer Leger : CASSCF response
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Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
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Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
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Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
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Dimitrios Pantazis : SARC Basis sets
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
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Petra Pikulova : Analytic Raman intensities
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Shashank Vittal Rao : ES-AILFT, MagRelax
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Christoph Reimann : Effective Core Potentials
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Marius Retegan : Local ZFS, SOC
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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Barbara Sandhoefer : DKH picture change effects
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Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
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Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
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Van Anh Tran : RI-MP2 g-tensors
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Willem Van den Heuvel : Paramagnetic NMR
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Zikuan Wang : NOTCH, Electric field optimization
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Frank Wennmohs : Technical directorship and infrastructure
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Hang Xu : AUTO-CI-Response properties
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[FACCTs GmbH]
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Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
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Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
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APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
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DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
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MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
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Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
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[Other institutions]
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V. Asgeirsson : NEB
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Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
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Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
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Martin Brehm : Molecular dynamics
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Ronald Cardenas : ETS/NOCV
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Martina Colucci : COVALED
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Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
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Marvin Friede : D4 for Fr, Ra, Ac-Lr
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
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Waldemar Hujo : DFT-NL
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H. Jonsson : NEB
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Holger Kruse : gCP
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Marcel Mueller : wB97X-3c, vDZP basis set
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Hagen Neugebauer : wr2SCAN, Native XTB
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Gianluca Regni : ADLD/ADEX
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Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
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Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
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We gratefully acknowledge several colleagues who have allowed us to
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interface, adapt or use parts of their codes:
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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Ulf Ekstrom : XCFun DFT Library
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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Frank Weinhold : gennbo (NPA and NBO analysis)
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Simon Mueller : openCOSMO-RS
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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Liviu Ungur et al : ANISO software
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Your calculation uses the libint2 library for the computation of 2-el integrals
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For citations please refer to: http://libint.valeyev.net
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Your ORCA version has been built with support for libXC version: 7.0.0
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For citations please refer to: https://libxc.gitlab.io
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This ORCA versions uses:
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CBLAS interface : Fast vector & matrix operations
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LAPACKE interface : Fast linear algebra routines
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SCALAPACK package : Parallel linear algebra routines
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Shared memory : Shared parallel matrices
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BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
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Core in use : SapphireRapids
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Thu Aug 27 13:46:08 2026
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* Host name: algochem-pc1
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* Process ID: 55164
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* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11}
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcJ-3
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F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
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----- AuxJ basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxC basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxJK basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxX basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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================================================================================
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WARNINGS
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Please study these warnings very carefully!
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================================================================================
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_sscc.inp
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| 1> ! PBE pcJ-3 autoaux tightscf
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| 2>
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| 3> *xyzfile 0 1 orca_opt.xyz
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| 4>
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| 5> %PAL NPROCS 10 END
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| 6>
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| 7> %eprnmr
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| 8> Nuclei = all H {ssall}
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| 9> end
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| 10>
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| 11> ****END OF INPUT****
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================================================================================
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****************************
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* Single Point Calculation *
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****************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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C -1.035002 0.948265 -0.040349
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C 0.303733 1.371281 -0.012440
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C 1.338483 0.422672 0.027947
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C 1.035210 -0.948418 0.040357
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C -0.303661 -1.371038 0.012438
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C -1.338657 -0.422717 -0.027950
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H -1.846826 1.691330 -0.071919
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H 0.542139 2.446011 -0.022122
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H 2.388149 0.754313 0.049822
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H 1.846954 -1.691431 0.071923
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H -0.542289 -2.445787 0.022114
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H -2.388234 -0.754482 -0.049821
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 C 6.0000 0 12.011 -1.955870 1.791961 -0.076249
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1 C 6.0000 0 12.011 0.573972 2.591346 -0.023508
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2 C 6.0000 0 12.011 2.529366 0.798734 0.052812
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3 C 6.0000 0 12.011 1.956263 -1.792250 0.076264
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4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023504
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5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052818
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6 H 1.0000 0 1.008 -3.489995 3.196151 -0.135907
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7 H 1.0000 0 1.008 1.024494 4.622291 -0.041805
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8 H 1.0000 0 1.008 4.512948 1.425445 0.094150
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9 H 1.0000 0 1.008 3.490237 -3.196341 0.135915
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10 H 1.0000 0 1.008 -1.024778 -4.621868 0.041789
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11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.404255264815 0.00000000 0.00000000
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C 2 1 0 1.404349567291 119.96893176 0.00000000
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C 3 2 1 1.404284981309 120.04242253 0.00000000
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C 4 3 2 1.404265889923 119.97156261 0.00000000
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C 1 2 3 1.404261990709 120.00482157 0.00000000
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H 1 2 3 1.100999757539 120.01401750 179.99407101
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H 2 1 3 1.100897695002 120.02352046 180.00537525
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H 3 2 1 1.101028146807 119.97063153 179.99950751
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H 4 3 2 1.100905560010 119.99815208 179.99399654
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H 5 4 3 1.100964286597 120.01750761 179.99827319
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H 6 1 2 1.100980578755 120.01067204 179.99951283
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.653657872618 0.00000000 0.00000000
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C 2 1 0 2.653836078471 119.96893176 0.00000000
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C 3 2 1 2.653714028652 120.04242253 0.00000000
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C 4 3 2 2.653677951162 119.97156261 0.00000000
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C 1 2 3 2.653670582715 120.00482157 0.00000000
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H 1 2 3 2.080588015262 120.01401750 179.99407101
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H 2 1 3 2.080395145018 120.02352046 180.00537525
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H 3 2 1 2.080641663205 119.97063153 179.99950751
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H 4 3 2 2.080410007730 119.99815208 179.99399654
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H 5 4 3 2.080520984895 120.01750761 179.99827319
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H 6 1 2 2.080551772612 120.01067204 179.99951283
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 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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---------------------------------
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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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---------------------------------
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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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----------------------------------
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AUXILIARY/JK BASIS SET INFORMATION
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----------------------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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Atom 0C basis set group => 1
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Atom 1C basis set group => 1
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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---------------------------------
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AUXILIARY/X BASIS SET INFORMATION
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---------------------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 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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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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------------------------------------------------------------------------------
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ORCA STARTUP CALCULATIONS
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-- RI-GTO INTEGRALS CHOSEN --
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------------------------------------------------------------------------------
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------------------------------------------------------------------------------
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___
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/ \ - P O W E R E D B Y -
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/ \
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| | | _ _ __ _____ __ __
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| | | | | | | / \ | _ \ | | / |
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\ \/ | | | | / \ | | | | | | / /
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
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| | | | __ | / /__\ \ | / | \
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| | | | | | | | __ | | \ | |\ \
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\ / | | | | | | | | | |\ \ | | \ \
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\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
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- O R C A' S B I G F R I E N D -
|
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&
|
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- I N T E G R A L F E E D E R -
|
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|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 768
|
|
Number of shells ... 240
|
|
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 ... 3918
|
|
# of shells in Aux-J ... 894
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 3918
|
|
# of shells in Aux-JK ... 894
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 3918
|
|
# of shells in Aux-C ... 894
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 240
|
|
=> 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 ... 28920
|
|
Shell pairs after pre-screening ... 23007
|
|
Total number of primitive shell pairs ... 54801
|
|
Primitive shell pairs kept ... 35433
|
|
la=0 lb=0: 3189 shell pairs
|
|
la=1 lb=0: 5180 shell pairs
|
|
la=1 lb=1: 2157 shell pairs
|
|
la=2 lb=0: 3306 shell pairs
|
|
la=2 lb=1: 2740 shell pairs
|
|
la=2 lb=2: 914 shell pairs
|
|
la=3 lb=0: 1692 shell pairs
|
|
la=3 lb=1: 1404 shell pairs
|
|
la=3 lb=2: 892 shell pairs
|
|
la=3 lb=3: 246 shell pairs
|
|
la=4 lb=0: 486 shell pairs
|
|
la=4 lb=1: 384 shell pairs
|
|
la=4 lb=2: 258 shell pairs
|
|
la=4 lb=3: 138 shell pairs
|
|
la=4 lb=4: 21 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 768 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 35.82
|
|
MB left = 4060.18
|
|
MB needed = 9.01
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854816377019 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 3.892e-06
|
|
Time for diagonalization ... 0.065 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.027 sec
|
|
Total time needed ... 0.095 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 ... 58418
|
|
Total number of batches ... 918
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4868
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.8 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 67.3 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 .... 3918
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 42
|
|
Basis Dimension Dim .... 768
|
|
Nuclear Repulsion ENuc .... 201.8548163770 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.1 sec)
|
|
Making the grid ... done ( 0.0 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.1 sec)
|
|
promolecular density results
|
|
# of electrons = 41.997970543
|
|
EX = -32.392001680
|
|
EC = -1.364037827
|
|
EX+EC = -33.756039507
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.3 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 0.9 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 58.4 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 -231.9050783257982573 0.00e+00 7.98e-04 2.11e-02 1.30e-01 0.700 1.4
|
|
2 -231.9701687552942815 -6.51e-02 5.82e-04 1.29e-02 5.98e-02 0.700 1.5
|
|
***Turning on AO-DIIS***
|
|
3 -231.9933986126519301 -2.32e-02 2.61e-04 6.45e-03 1.85e-02 0.700 1.4
|
|
4 -232.0069945702011580 -1.36e-02 4.66e-04 1.14e-02 9.76e-03 0.000 1.3
|
|
5 -232.0377717957533434 -3.08e-02 9.91e-05 2.16e-03 5.38e-03 0.000 1.4
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -232.0380625517664441 -2.91e-04 3.67e-05 5.54e-04 1.10e-03 1.4
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -232.0380814253140045 -1.89e-05 2.76e-05 4.78e-04 2.93e-04 1.3
|
|
8 -232.0380830028632033 -1.58e-06 5.51e-06 1.19e-04 1.00e-04 1.1
|
|
9 -232.0380829480174896 5.48e-08 4.56e-06 7.43e-05 7.62e-05 1.1
|
|
10 -232.0380831994228004 -2.51e-07 8.26e-07 1.14e-05 2.34e-05 1.1
|
|
11 -232.0380834505502605 -2.51e-07 9.32e-07 1.32e-05 8.99e-06 1.1
|
|
12 -232.0380833088660495 1.42e-07 1.62e-06 2.99e-05 7.62e-07 1.0
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 12 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -232.03808336944618 Eh -6314.07725 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 201.85481637701943 Eh 5492.74880 eV
|
|
Electronic Energy : -433.89289974646562 Eh -11806.82605 eV
|
|
One Electron Energy: -711.14936236915014 Eh -19351.35795 eV
|
|
Two Electron Energy: 277.25646262268452 Eh 7544.53190 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -462.76552171280366 Eh -12592.49004 eV
|
|
Kinetic Energy : 230.72743834335748 Eh 6278.41279 eV
|
|
Virial Ratio : 2.00568049051946
|
|
|
|
DFT components:
|
|
N(Alpha) : 21.000015044664 electrons
|
|
N(Beta) : 21.000015044664 electrons
|
|
N(Total) : 42.000030089329 electrons
|
|
E(X) : -33.052376210384 Eh
|
|
E(C) : -1.367322386757 Eh
|
|
E(XC) : -34.419698597141 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.4168e-07 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.9931e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.6203e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.0995e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 7.6242e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.3717e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.895617 -269.2734
|
|
1 2.0000 -9.895435 -269.2685
|
|
2 2.0000 -9.895430 -269.2683
|
|
3 2.0000 -9.895064 -269.2584
|
|
4 2.0000 -9.895059 -269.2583
|
|
5 2.0000 -9.894877 -269.2533
|
|
6 2.0000 -0.775416 -21.1001
|
|
7 2.0000 -0.674385 -18.3510
|
|
8 2.0000 -0.674335 -18.3496
|
|
9 2.0000 -0.542057 -14.7501
|
|
10 2.0000 -0.542005 -14.7487
|
|
11 2.0000 -0.469601 -12.7785
|
|
12 2.0000 -0.409340 -11.1387
|
|
13 2.0000 -0.398517 -10.8442
|
|
14 2.0000 -0.373700 -10.1689
|
|
15 2.0000 -0.373589 -10.1659
|
|
16 2.0000 -0.331133 -9.0106
|
|
17 2.0000 -0.301847 -8.2137
|
|
18 2.0000 -0.301786 -8.2120
|
|
19 2.0000 -0.232314 -6.3216
|
|
20 2.0000 -0.232272 -6.3204
|
|
21 0.0000 -0.046954 -1.2777
|
|
22 0.0000 -0.046931 -1.2771
|
|
23 0.0000 -0.009703 -0.2640
|
|
24 0.0000 0.012759 0.3472
|
|
25 0.0000 0.012768 0.3474
|
|
26 0.0000 0.037038 1.0078
|
|
27 0.0000 0.037049 1.0082
|
|
28 0.0000 0.056429 1.5355
|
|
29 0.0000 0.062222 1.6931
|
|
30 0.0000 0.070867 1.9284
|
|
31 0.0000 0.087406 2.3784
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.103396
|
|
1 C : -0.103263
|
|
2 C : -0.102592
|
|
3 C : -0.103743
|
|
4 C : -0.102967
|
|
5 C : -0.102908
|
|
6 H : 0.103098
|
|
7 H : 0.103177
|
|
8 H : 0.103121
|
|
9 H : 0.103172
|
|
10 H : 0.103145
|
|
11 H : 0.103156
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.165719 s : 3.165719
|
|
pz : 0.946497 p : 2.826161
|
|
px : 0.944075
|
|
py : 0.935588
|
|
dz2 : 0.006344 d : 0.102667
|
|
dxz : 0.014695
|
|
dyz : 0.016291
|
|
dx2y2 : 0.023260
|
|
dxy : 0.042077
|
|
f0 : 0.001274 f : 0.008352
|
|
f+1 : 0.000797
|
|
f-1 : 0.000782
|
|
f+2 : 0.001198
|
|
f-2 : 0.000311
|
|
f+3 : 0.002189
|
|
f-3 : 0.001802
|
|
g0 : 0.000013 g : 0.000496
|
|
g+1 : 0.000025
|
|
g-1 : 0.000027
|
|
g+2 : 0.000031
|
|
g-2 : 0.000034
|
|
g+3 : 0.000031
|
|
g-3 : 0.000053
|
|
g+4 : 0.000154
|
|
g-4 : 0.000129
|
|
|
|
1 C s : 3.165629 s : 3.165629
|
|
pz : 0.946431 p : 2.826235
|
|
px : 0.896775
|
|
py : 0.983029
|
|
dz2 : 0.006362 d : 0.102557
|
|
dxz : 0.023559
|
|
dyz : 0.007341
|
|
dx2y2 : 0.038806
|
|
dxy : 0.026488
|
|
f0 : 0.001268 f : 0.008347
|
|
f+1 : 0.000730
|
|
f-1 : 0.000855
|
|
f+2 : 0.000464
|
|
f-2 : 0.001043
|
|
f+3 : 0.002189
|
|
f-3 : 0.001797
|
|
g0 : 0.000013 g : 0.000496
|
|
g+1 : 0.000035
|
|
g-1 : 0.000016
|
|
g+2 : 0.000033
|
|
g-2 : 0.000031
|
|
g+3 : 0.000031
|
|
g-3 : 0.000053
|
|
g+4 : 0.000139
|
|
g-4 : 0.000144
|
|
|
|
2 C s : 3.165266 s : 3.165266
|
|
pz : 0.946382 p : 2.825781
|
|
px : 0.978833
|
|
py : 0.900567
|
|
dz2 : 0.006377 d : 0.102700
|
|
dxz : 0.008127
|
|
dyz : 0.022822
|
|
dx2y2 : 0.035925
|
|
dxy : 0.029450
|
|
f0 : 0.001270 f : 0.008349
|
|
f+1 : 0.000847
|
|
f-1 : 0.000733
|
|
f+2 : 0.000602
|
|
f-2 : 0.000906
|
|
f+3 : 0.002190
|
|
f-3 : 0.001800
|
|
g0 : 0.000013 g : 0.000496
|
|
g+1 : 0.000017
|
|
g-1 : 0.000034
|
|
g+2 : 0.000033
|
|
g-2 : 0.000032
|
|
g+3 : 0.000031
|
|
g-3 : 0.000053
|
|
g+4 : 0.000131
|
|
g-4 : 0.000151
|
|
|
|
3 C s : 3.166090 s : 3.166090
|
|
pz : 0.946582 p : 2.826243
|
|
px : 0.944077
|
|
py : 0.935584
|
|
dz2 : 0.006338 d : 0.102563
|
|
dxz : 0.014688
|
|
dyz : 0.016282
|
|
dx2y2 : 0.023254
|
|
dxy : 0.042001
|
|
f0 : 0.001273 f : 0.008351
|
|
f+1 : 0.000797
|
|
f-1 : 0.000782
|
|
f+2 : 0.001198
|
|
f-2 : 0.000310
|
|
f+3 : 0.002189
|
|
f-3 : 0.001801
|
|
g0 : 0.000013 g : 0.000496
|
|
g+1 : 0.000025
|
|
g-1 : 0.000027
|
|
g+2 : 0.000031
|
|
g-2 : 0.000034
|
|
g+3 : 0.000031
|
|
g-3 : 0.000053
|
|
g+4 : 0.000154
|
|
g-4 : 0.000129
|
|
|
|
4 C s : 3.165276 s : 3.165276
|
|
pz : 0.946347 p : 2.826199
|
|
px : 0.896740
|
|
py : 0.983111
|
|
dz2 : 0.006368 d : 0.102648
|
|
dxz : 0.023572
|
|
dyz : 0.007344
|
|
dx2y2 : 0.038854
|
|
dxy : 0.026509
|
|
f0 : 0.001268 f : 0.008348
|
|
f+1 : 0.000730
|
|
f-1 : 0.000855
|
|
f+2 : 0.000465
|
|
f-2 : 0.001043
|
|
f+3 : 0.002190
|
|
f-3 : 0.001798
|
|
g0 : 0.000013 g : 0.000496
|
|
g+1 : 0.000035
|
|
g-1 : 0.000016
|
|
g+2 : 0.000033
|
|
g-2 : 0.000031
|
|
g+3 : 0.000031
|
|
g-3 : 0.000053
|
|
g+4 : 0.000139
|
|
g-4 : 0.000144
|
|
|
|
5 C s : 3.165650 s : 3.165650
|
|
pz : 0.946461 p : 2.825808
|
|
px : 0.978765
|
|
py : 0.900582
|
|
dz2 : 0.006371 d : 0.102607
|
|
dxz : 0.008123
|
|
dyz : 0.022810
|
|
dx2y2 : 0.035874
|
|
dxy : 0.029429
|
|
f0 : 0.001270 f : 0.008348
|
|
f+1 : 0.000847
|
|
f-1 : 0.000733
|
|
f+2 : 0.000602
|
|
f-2 : 0.000906
|
|
f+3 : 0.002189
|
|
f-3 : 0.001800
|
|
g0 : 0.000013 g : 0.000496
|
|
g+1 : 0.000017
|
|
g-1 : 0.000034
|
|
g+2 : 0.000033
|
|
g-2 : 0.000032
|
|
g+3 : 0.000031
|
|
g-3 : 0.000053
|
|
g+4 : 0.000131
|
|
g-4 : 0.000151
|
|
|
|
6 H s : 0.850480 s : 0.850480
|
|
pz : 0.018206 p : 0.042703
|
|
px : 0.012336
|
|
py : 0.012161
|
|
dz2 : 0.000205 d : 0.003692
|
|
dxz : 0.000794
|
|
dyz : 0.000672
|
|
dx2y2 : 0.001538
|
|
dxy : 0.000483
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000000
|
|
f-1 : 0.000001
|
|
f+2 : 0.000001
|
|
f-2 : 0.000009
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
7 H s : 0.850401 s : 0.850401
|
|
pz : 0.018198 p : 0.042704
|
|
px : 0.011311
|
|
py : 0.013195
|
|
dz2 : 0.000203 d : 0.003691
|
|
dxz : 0.000102
|
|
dyz : 0.001367
|
|
dx2y2 : 0.000666
|
|
dxy : 0.001354
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000007
|
|
f-2 : 0.000002
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
8 H s : 0.850456 s : 0.850456
|
|
pz : 0.018202 p : 0.042703
|
|
px : 0.013091
|
|
py : 0.011410
|
|
dz2 : 0.000204 d : 0.003694
|
|
dxz : 0.001304
|
|
dyz : 0.000163
|
|
dx2y2 : 0.000827
|
|
dxy : 0.001195
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000000
|
|
f-1 : 0.000001
|
|
f+2 : 0.000006
|
|
f-2 : 0.000003
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
9 H s : 0.850407 s : 0.850407
|
|
pz : 0.018208 p : 0.042702
|
|
px : 0.012334
|
|
py : 0.012160
|
|
dz2 : 0.000205 d : 0.003692
|
|
dxz : 0.000794
|
|
dyz : 0.000672
|
|
dx2y2 : 0.001538
|
|
dxy : 0.000483
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000000
|
|
f-1 : 0.000000
|
|
f+2 : 0.000001
|
|
f-2 : 0.000009
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
10 H s : 0.850433 s : 0.850433
|
|
pz : 0.018197 p : 0.042704
|
|
px : 0.011312
|
|
py : 0.013195
|
|
dz2 : 0.000202 d : 0.003691
|
|
dxz : 0.000102
|
|
dyz : 0.001366
|
|
dx2y2 : 0.000666
|
|
dxy : 0.001354
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000007
|
|
f-2 : 0.000002
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
11 H s : 0.850424 s : 0.850424
|
|
pz : 0.018203 p : 0.042699
|
|
px : 0.013088
|
|
py : 0.011408
|
|
dz2 : 0.000204 d : 0.003694
|
|
dxz : 0.001304
|
|
dyz : 0.000163
|
|
dx2y2 : 0.000828
|
|
dxy : 0.001195
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000000
|
|
f-1 : 0.000001
|
|
f+2 : 0.000006
|
|
f-2 : 0.000003
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.086448
|
|
1 C : 0.086587
|
|
2 C : 0.086461
|
|
3 C : 0.086541
|
|
4 C : 0.086514
|
|
5 C : 0.086500
|
|
6 H : -0.086488
|
|
7 H : -0.086534
|
|
8 H : -0.086494
|
|
9 H : -0.086529
|
|
10 H : -0.086516
|
|
11 H : -0.086491
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.603928 s : 2.603928
|
|
pz : 0.777897 p : 2.736563
|
|
px : 0.977707
|
|
py : 0.980958
|
|
dz2 : 0.041652 d : 0.520081
|
|
dxz : 0.057847
|
|
dyz : 0.064851
|
|
dx2y2 : 0.144536
|
|
dxy : 0.211195
|
|
f0 : 0.002566 f : 0.050501
|
|
f+1 : 0.003395
|
|
f-1 : 0.003420
|
|
f+2 : 0.009412
|
|
f-2 : 0.002590
|
|
f+3 : 0.016211
|
|
f-3 : 0.012907
|
|
g0 : 0.000081 g : 0.002479
|
|
g+1 : 0.000288
|
|
g-1 : 0.000310
|
|
g+2 : 0.000355
|
|
g-2 : 0.000330
|
|
g+3 : 0.000051
|
|
g-3 : 0.000081
|
|
g+4 : 0.000653
|
|
g-4 : 0.000332
|
|
|
|
1 C s : 2.603927 s : 2.603927
|
|
pz : 0.777960 p : 2.736575
|
|
px : 0.995654
|
|
py : 0.962962
|
|
dz2 : 0.041778 d : 0.519940
|
|
dxz : 0.097254
|
|
dyz : 0.025284
|
|
dx2y2 : 0.199569
|
|
dxy : 0.156055
|
|
f0 : 0.002554 f : 0.050492
|
|
f+1 : 0.003559
|
|
f-1 : 0.003271
|
|
f+2 : 0.003783
|
|
f-2 : 0.008222
|
|
f+3 : 0.016197
|
|
f-3 : 0.012907
|
|
g0 : 0.000083 g : 0.002479
|
|
g+1 : 0.000405
|
|
g-1 : 0.000190
|
|
g+2 : 0.000334
|
|
g-2 : 0.000351
|
|
g+3 : 0.000052
|
|
g-3 : 0.000081
|
|
g+4 : 0.000462
|
|
g-4 : 0.000521
|
|
|
|
2 C s : 2.603925 s : 2.603925
|
|
pz : 0.777929 p : 2.736524
|
|
px : 0.964367
|
|
py : 0.994228
|
|
dz2 : 0.041746 d : 0.520117
|
|
dxz : 0.028751
|
|
dyz : 0.093896
|
|
dx2y2 : 0.189384
|
|
dxy : 0.166340
|
|
f0 : 0.002559 f : 0.050493
|
|
f+1 : 0.003276
|
|
f-1 : 0.003547
|
|
f+2 : 0.004834
|
|
f-2 : 0.007168
|
|
f+3 : 0.016196
|
|
f-3 : 0.012914
|
|
g0 : 0.000082 g : 0.002479
|
|
g+1 : 0.000200
|
|
g-1 : 0.000396
|
|
g+2 : 0.000338
|
|
g-2 : 0.000347
|
|
g+3 : 0.000051
|
|
g-3 : 0.000081
|
|
g+4 : 0.000360
|
|
g-4 : 0.000623
|
|
|
|
3 C s : 2.603923 s : 2.603923
|
|
pz : 0.777945 p : 2.736604
|
|
px : 0.977712
|
|
py : 0.980947
|
|
dz2 : 0.041638 d : 0.519957
|
|
dxz : 0.057826
|
|
dyz : 0.064822
|
|
dx2y2 : 0.144522
|
|
dxy : 0.211150
|
|
f0 : 0.002566 f : 0.050495
|
|
f+1 : 0.003394
|
|
f-1 : 0.003420
|
|
f+2 : 0.009414
|
|
f-2 : 0.002586
|
|
f+3 : 0.016209
|
|
f-3 : 0.012906
|
|
g0 : 0.000081 g : 0.002479
|
|
g+1 : 0.000288
|
|
g-1 : 0.000310
|
|
g+2 : 0.000355
|
|
g-2 : 0.000330
|
|
g+3 : 0.000051
|
|
g-3 : 0.000081
|
|
g+4 : 0.000652
|
|
g-4 : 0.000332
|
|
|
|
4 C s : 2.603931 s : 2.603931
|
|
pz : 0.777909 p : 2.736527
|
|
px : 0.995700
|
|
py : 0.962918
|
|
dz2 : 0.041792 d : 0.520053
|
|
dxz : 0.097307
|
|
dyz : 0.025276
|
|
dx2y2 : 0.199593
|
|
dxy : 0.156085
|
|
f0 : 0.002554 f : 0.050496
|
|
f+1 : 0.003560
|
|
f-1 : 0.003271
|
|
f+2 : 0.003786
|
|
f-2 : 0.008221
|
|
f+3 : 0.016198
|
|
f-3 : 0.012907
|
|
g0 : 0.000083 g : 0.002479
|
|
g+1 : 0.000405
|
|
g-1 : 0.000190
|
|
g+2 : 0.000334
|
|
g-2 : 0.000351
|
|
g+3 : 0.000051
|
|
g-3 : 0.000081
|
|
g+4 : 0.000462
|
|
g-4 : 0.000521
|
|
|
|
5 C s : 2.603919 s : 2.603919
|
|
pz : 0.777976 p : 2.736577
|
|
px : 0.964398
|
|
py : 0.994203
|
|
dz2 : 0.041736 d : 0.520032
|
|
dxz : 0.028755
|
|
dyz : 0.093849
|
|
dx2y2 : 0.189353
|
|
dxy : 0.166339
|
|
f0 : 0.002559 f : 0.050493
|
|
f+1 : 0.003277
|
|
f-1 : 0.003547
|
|
f+2 : 0.004833
|
|
f-2 : 0.007169
|
|
f+3 : 0.016195
|
|
f-3 : 0.012914
|
|
g0 : 0.000082 g : 0.002479
|
|
g+1 : 0.000200
|
|
g-1 : 0.000396
|
|
g+2 : 0.000338
|
|
g-2 : 0.000347
|
|
g+3 : 0.000051
|
|
g-3 : 0.000081
|
|
g+4 : 0.000361
|
|
g-4 : 0.000623
|
|
|
|
6 H s : 0.798830 s : 0.798830
|
|
pz : 0.065090 p : 0.227376
|
|
px : 0.083839
|
|
py : 0.078447
|
|
dz2 : 0.004400 d : 0.058652
|
|
dxz : 0.010261
|
|
dyz : 0.008615
|
|
dx2y2 : 0.022013
|
|
dxy : 0.013363
|
|
f0 : 0.000201 f : 0.001629
|
|
f+1 : 0.000101
|
|
f-1 : 0.000091
|
|
f+2 : 0.000011
|
|
f-2 : 0.000340
|
|
f+3 : 0.000483
|
|
f-3 : 0.000402
|
|
|
|
7 H s : 0.798852 s : 0.798852
|
|
pz : 0.065066 p : 0.227392
|
|
px : 0.053435
|
|
py : 0.108891
|
|
dz2 : 0.004378 d : 0.058661
|
|
dxz : 0.000976
|
|
dyz : 0.017910
|
|
dx2y2 : 0.014874
|
|
dxy : 0.020524
|
|
f0 : 0.000202 f : 0.001630
|
|
f+1 : 0.000044
|
|
f-1 : 0.000146
|
|
f+2 : 0.000283
|
|
f-2 : 0.000067
|
|
f+3 : 0.000484
|
|
f-3 : 0.000403
|
|
|
|
8 H s : 0.798816 s : 0.798816
|
|
pz : 0.065070 p : 0.227394
|
|
px : 0.106215
|
|
py : 0.056109
|
|
dz2 : 0.004388 d : 0.058656
|
|
dxz : 0.017079
|
|
dyz : 0.001800
|
|
dx2y2 : 0.016200
|
|
dxy : 0.019190
|
|
f0 : 0.000202 f : 0.001629
|
|
f+1 : 0.000142
|
|
f-1 : 0.000049
|
|
f+2 : 0.000232
|
|
f-2 : 0.000118
|
|
f+3 : 0.000484
|
|
f-3 : 0.000402
|
|
|
|
9 H s : 0.798846 s : 0.798846
|
|
pz : 0.065110 p : 0.227393
|
|
px : 0.083838
|
|
py : 0.078445
|
|
dz2 : 0.004400 d : 0.058660
|
|
dxz : 0.010264
|
|
dyz : 0.008618
|
|
dx2y2 : 0.022014
|
|
dxy : 0.013364
|
|
f0 : 0.000201 f : 0.001630
|
|
f+1 : 0.000101
|
|
f-1 : 0.000091
|
|
f+2 : 0.000011
|
|
f-2 : 0.000340
|
|
f+3 : 0.000484
|
|
f-3 : 0.000402
|
|
|
|
10 H s : 0.798841 s : 0.798841
|
|
pz : 0.065051 p : 0.227388
|
|
px : 0.053439
|
|
py : 0.108899
|
|
dz2 : 0.004378 d : 0.058657
|
|
dxz : 0.000977
|
|
dyz : 0.017905
|
|
dx2y2 : 0.014876
|
|
dxy : 0.020522
|
|
f0 : 0.000202 f : 0.001629
|
|
f+1 : 0.000044
|
|
f-1 : 0.000146
|
|
f+2 : 0.000283
|
|
f-2 : 0.000067
|
|
f+3 : 0.000483
|
|
f-3 : 0.000403
|
|
|
|
11 H s : 0.798820 s : 0.798820
|
|
pz : 0.065082 p : 0.227386
|
|
px : 0.106199
|
|
py : 0.056104
|
|
dz2 : 0.004387 d : 0.058657
|
|
dxz : 0.017080
|
|
dyz : 0.001801
|
|
dx2y2 : 0.016202
|
|
dxy : 0.019186
|
|
f0 : 0.000202 f : 0.001629
|
|
f+1 : 0.000142
|
|
f-1 : 0.000049
|
|
f+2 : 0.000232
|
|
f-2 : 0.000119
|
|
f+3 : 0.000484
|
|
f-3 : 0.000402
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.1034 6.0000 -0.1034 3.9937 3.9937 0.0000
|
|
1 C 6.1033 6.0000 -0.1033 3.9939 3.9939 -0.0000
|
|
2 C 6.1026 6.0000 -0.1026 3.9938 3.9938 -0.0000
|
|
3 C 6.1037 6.0000 -0.1037 3.9941 3.9941 -0.0000
|
|
4 C 6.1030 6.0000 -0.1030 3.9935 3.9935 0.0000
|
|
5 C 6.1029 6.0000 -0.1029 3.9941 3.9941 0.0000
|
|
6 H 0.8969 1.0000 0.1031 1.0213 1.0213 0.0000
|
|
7 H 0.8968 1.0000 0.1032 1.0214 1.0214 -0.0000
|
|
8 H 0.8969 1.0000 0.1031 1.0213 1.0213 -0.0000
|
|
9 H 0.8968 1.0000 0.1032 1.0214 1.0214 -0.0000
|
|
10 H 0.8969 1.0000 0.1031 1.0213 1.0213 0.0000
|
|
11 H 0.8968 1.0000 0.1032 1.0214 1.0214 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.4196 B( 0-C , 5-C ) : 1.4199 B( 0-C , 6-H ) : 0.9850
|
|
B( 1-C , 2-C ) : 1.4198 B( 1-C , 7-H ) : 0.9850 B( 2-C , 3-C ) : 1.4199
|
|
B( 2-C , 8-H ) : 0.9850 B( 3-C , 4-C ) : 1.4197 B( 3-C , 9-H ) : 0.9850
|
|
B( 4-C , 5-C ) : 1.4197 B( 4-C , 10-H ) : 0.9850 B( 5-C , 11-H ) : 0.9851
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 16 sec
|
|
|
|
Total time .... 16.966 sec
|
|
Sum of individual times .... 16.121 sec ( 95.0%)
|
|
|
|
SCF preparation .... 0.492 sec ( 2.9%)
|
|
Fock matrix formation .... 13.153 sec ( 77.5%)
|
|
Startup .... 0.042 sec ( 0.3% of F)
|
|
Split-RI-J .... 10.542 sec ( 80.1% of F)
|
|
XC integration .... 3.209 sec ( 24.4% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.485 sec ( 15.1% of XC)
|
|
Density eval. .... 0.889 sec ( 27.7% of XC)
|
|
XC-Functional eval. .... 0.024 sec ( 0.7% of XC)
|
|
XC-Potential eval. .... 1.444 sec ( 45.0% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.189 sec ( 1.1%)
|
|
Total Energy calculation .... 0.073 sec ( 0.4%)
|
|
Population analysis .... 0.105 sec ( 0.6%)
|
|
Orbital Transformation .... 0.282 sec ( 1.7%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.143 sec ( 6.7%)
|
|
SOSCF solution .... 0.685 sec ( 4.0%)
|
|
Finished LeanSCF after 17.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 74.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 768
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... NO
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 6 nuclei)
|
|
Geometric perturbations ... NO ( 12 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( 0.0000, 0.0000, 0.0000)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
|
|
Calculating integrals ... Nucleus-Orbit integrals done ( 0.6 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 0.5 sec)
|
|
|
|
Property integrals calculated in 1.1 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 73.9 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -232.038083369446
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 768
|
|
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 ... 0.000028 0.000012 0.000001
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 36 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 12 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 12
|
|
Total number of triplet perturbations ... 28
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 768
|
|
Dimension of the CPSCF-problem ... 15687
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 12
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 3.2797e-17 ( 0.2 sec 12/ 12 done)
|
|
|
|
CP-SCF equations solved in 0.2 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 768
|
|
Dimension of the CPSCF-problem ... 15687
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 28
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 6.3467e-01 ( 2.5 sec 0/ 28 done)
|
|
ITERATION 1: ||err||_max = 6.1261e-02 ( 2.9 sec 0/ 28 done)
|
|
ITERATION 2: ||err||_max = 1.8645e-02 ( 3.6 sec 0/ 28 done)
|
|
ITERATION 3: ||err||_max = 2.3555e-03 ( 3.8 sec 6/ 28 done)
|
|
ITERATION 4: ||err||_max = 2.8016e-04 ( 2.8 sec 24/ 28 done)
|
|
ITERATION 5: ||err||_max = 2.6394e-05 ( 0.5 sec 28/ 28 done)
|
|
|
|
CP-SCF equations solved in 16.1 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 315.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 12
|
|
Number of basis functions ... 768
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric properties:
|
|
Dipole moment ... YES
|
|
Quadrupole moment ... NO
|
|
Static polarizability (Dipole/Dipole) ... NO
|
|
Static polarizability (Dipole/Quad.) ... NO
|
|
Static polarizability (Quad./Quad.) ... NO
|
|
Static polarizability (Velocity) ... NO
|
|
Static hyperpolarizability ... NO
|
|
|
|
Atomic electric properties:
|
|
Dipole moment ... NO
|
|
Quadrupole moment ... NO
|
|
Static polarizability ... NO
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... 0.000028 0.000012 0.000001
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... NO ( 0 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... YES ( 6 nuclei, 12 pairs)
|
|
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
|
|
Properties with geometric perturbations:
|
|
SCF Hessian ... NO
|
|
IR spectrum ... NO
|
|
VCD spectrum ... NO
|
|
X-ray spectroscopy properties:
|
|
SCF XES/XAS/RIXS spectra ... NO
|
|
|
|
SCF SOC stabilization energy ... NO
|
|
Diagonal Born-Oppenheimer correction ... NO
|
|
|
|
-------------
|
|
DIPOLE MOMENT
|
|
-------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Energy : -232.0380833694461842 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 0.000177258 0.000076171 0.000004573
|
|
Nuclear contribution : -0.000184360 -0.000078764 -0.000005193
|
|
-----------------------------------------
|
|
Total Dipole Moment : -0.000007101 -0.000002593 -0.000000620
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000007585
|
|
Magnitude (Debye) : 0.000019280
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.187269 0.187187 0.093614
|
|
Rotational constants in MHz : 5614.194094 5611.718802 2806.478088
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -0.000000 0.000008 -0.000000
|
|
x,y,z [Debye]: -0.000001 0.000019 -0.000001
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 12
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 12
|
|
Number of nuclear pairs to calculate PSO terms: 12
|
|
Number of nuclear pairs to calculate FC terms: 12
|
|
Number of nuclear pairs to calculate SD terms: 12
|
|
Number of nuclear pairs to calculate SD/FC terms: 12
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 0.2 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 0.4 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 0.5 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5058
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.9938 -1.4978 0.1332
|
|
5.6824 -2.9715 0.1682
|
|
0.0279 -0.0147 -1.3724
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.2257 2.2391 -0.1135
|
|
-5.3593 2.2220 -0.1553
|
|
-0.0021 0.0383 0.9427
|
|
Fermi-contact contribution to J (Hz):
|
|
7.9522 0.0000 0.0000
|
|
0.0000 7.9522 0.0000
|
|
0.0000 0.0000 7.9522
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1758 -0.1971 0.0092
|
|
0.2352 0.1209 0.0031
|
|
0.0032 -0.0079 -0.0749
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1994 -0.0703 -0.0095
|
|
-0.0703 0.0002 0.0013
|
|
-0.0095 0.0013 0.1992
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
8.6968 0.4740 0.0193
|
|
0.4880 7.3239 0.0173
|
|
0.0194 0.0170 7.6467
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,7](DSO) -3.633 -1.373 3.657 iso= -0.450
|
|
J[6,7](PSO) 2.716 0.943 -2.720 iso= 0.313
|
|
J[6,7](FC) 7.952 7.952 7.952 iso= 7.952
|
|
J[6,7](SD) 0.115 -0.075 0.182 iso= 0.074
|
|
J[6,7](SD/FC) 0.022 0.199 -0.222 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,7](Total) 7.172 7.646 8.849 iso= 7.889
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3391
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.6319 -1.9024 0.1178
|
|
0.1313 -3.1747 0.0074
|
|
0.0880 -0.0444 -2.8935
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.5243 1.8013 -0.1119
|
|
-0.1154 3.0994 -0.0069
|
|
-0.0838 0.0419 2.8252
|
|
Fermi-contact contribution to J (Hz):
|
|
1.6256 0.0000 0.0000
|
|
0.0000 1.6256 0.0000
|
|
0.0000 0.0000 1.6256
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0043 -0.0607 0.0009
|
|
0.0645 0.0123 0.0015
|
|
-0.0009 -0.0015 0.0042
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.3342 0.1029 -0.0157
|
|
0.1029 0.1075 0.0042
|
|
-0.0157 0.0042 0.2270
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.4033 -0.0588 -0.0088
|
|
0.1832 1.6701 0.0062
|
|
-0.0123 0.0002 1.7884
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,8](DSO) 0.824 -3.364 -2.896 iso= -1.812
|
|
J[6,8](PSO) -0.707 3.280 2.828 iso= 1.800
|
|
J[6,8](FC) 1.626 1.626 1.626 iso= 1.626
|
|
J[6,8](SD) 0.004 0.013 0.004 iso= 0.007
|
|
J[6,8](SD/FC) -0.357 0.129 0.227 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,8](Total) 1.390 1.683 1.789 iso= 1.621
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3389
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.9899 -0.1869 0.0003
|
|
-2.2220 0.4494 -0.1057
|
|
0.0302 -0.0539 -2.8940
|
|
Paramagnetic contribution to J (Hz):
|
|
2.9236 0.1875 -0.0003
|
|
2.1057 -0.3504 0.1003
|
|
-0.0285 0.0514 2.8257
|
|
Fermi-contact contribution to J (Hz):
|
|
1.6275 0.0000 0.0000
|
|
0.0000 1.6275 0.0000
|
|
0.0000 0.0000 1.6275
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0119 0.0653 -0.0007
|
|
-0.0600 0.0045 -0.0015
|
|
0.0009 0.0016 0.0041
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0858 0.1396 -0.0055
|
|
0.1396 -0.3129 0.0113
|
|
-0.0055 0.0113 0.2273
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.6589 0.2054 -0.0062
|
|
-0.0368 1.4180 0.0043
|
|
-0.0028 0.0104 1.7906
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,10](DSO) 0.824 -3.363 -2.896 iso= -1.812
|
|
J[6,10](PSO) -0.707 3.279 2.827 iso= 1.800
|
|
J[6,10](FC) 1.627 1.627 1.627 iso= 1.627
|
|
J[6,10](SD) 0.004 0.013 0.004 iso= 0.007
|
|
J[6,10](SD/FC) -0.356 0.129 0.228 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,10](Total) 1.392 1.685 1.791 iso= 1.623
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5051
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.2899 5.1287 -0.1241
|
|
-2.0537 3.3182 -0.1211
|
|
-0.0188 0.0619 -1.3720
|
|
Paramagnetic contribution to J (Hz):
|
|
2.4587 -4.9466 0.1113
|
|
2.6536 -2.4677 0.1176
|
|
-0.0002 -0.0760 0.9413
|
|
Fermi-contact contribution to J (Hz):
|
|
7.9974 0.0000 0.0000
|
|
0.0000 7.9974 0.0000
|
|
0.0000 0.0000 7.9974
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1194 0.2293 0.0016
|
|
-0.2012 0.1805 -0.0088
|
|
0.0079 0.0019 -0.0756
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0084 -0.0487 -0.0042
|
|
-0.0487 -0.2061 0.0050
|
|
-0.0042 0.0050 0.1976
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
7.2940 0.3628 -0.0155
|
|
0.3500 8.8221 -0.0073
|
|
-0.0154 -0.0072 7.6887
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,11](DSO) -3.632 -1.371 3.659 iso= -0.448
|
|
J[6,11](PSO) 2.714 0.940 -2.722 iso= 0.311
|
|
J[6,11](FC) 7.997 7.997 7.997 iso= 7.997
|
|
J[6,11](SD) 0.116 -0.076 0.184 iso= 0.075
|
|
J[6,11](SD/FC) 0.019 0.198 -0.217 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,11](Total) 7.215 7.689 8.901 iso= 7.935
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5049
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.3296 -7.2210 0.1494
|
|
-0.0378 -0.3058 -0.0166
|
|
0.0439 -0.1998 -1.3659
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.2397 6.5063 -0.1256
|
|
-1.0947 0.2336 -0.0176
|
|
-0.0140 0.1763 0.9365
|
|
Fermi-contact contribution to J (Hz):
|
|
7.9695 0.0000 0.0000
|
|
0.0000 7.9695 0.0000
|
|
0.0000 0.0000 7.9695
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1531 -0.2475 0.0095
|
|
0.1817 0.1475 0.0014
|
|
0.0032 -0.0096 -0.0767
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1119 0.1215 -0.0097
|
|
0.1215 -0.0858 0.0073
|
|
-0.0097 0.0073 0.1977
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
8.1005 -0.8407 0.0237
|
|
-0.8293 7.9589 -0.0254
|
|
0.0234 -0.0258 7.6610
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,8](DSO) -3.632 -1.370 3.659 iso= -0.447
|
|
J[7,8](PSO) 2.713 0.939 -2.722 iso= 0.310
|
|
J[7,8](FC) 7.969 7.969 7.969 iso= 7.969
|
|
J[7,8](SD) 0.117 -0.077 0.183 iso= 0.075
|
|
J[7,8](SD/FC) 0.023 0.198 -0.221 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,8](Total) 7.192 7.660 8.869 iso= 7.907
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3393
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.9896 -2.2219 0.0302
|
|
-0.1870 0.4490 -0.0539
|
|
0.0003 -0.1057 -2.8939
|
|
Paramagnetic contribution to J (Hz):
|
|
2.9233 2.1056 -0.0285
|
|
0.1876 -0.3502 0.0514
|
|
-0.0003 0.1003 2.8256
|
|
Fermi-contact contribution to J (Hz):
|
|
1.6252 0.0000 0.0000
|
|
0.0000 1.6252 0.0000
|
|
0.0000 0.0000 1.6252
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0118 -0.0600 0.0011
|
|
0.0652 0.0045 0.0016
|
|
-0.0008 -0.0015 0.0041
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0854 0.1402 -0.0057
|
|
0.1402 -0.3125 0.0115
|
|
-0.0057 0.0115 0.2274
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.6560 -0.0361 -0.0029
|
|
0.2060 1.4160 0.0107
|
|
-0.0064 0.0045 1.7884
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,9](DSO) 0.825 -3.364 -2.895 iso= -1.811
|
|
J[7,9](PSO) -0.708 3.280 2.827 iso= 1.800
|
|
J[7,9](FC) 1.625 1.625 1.625 iso= 1.625
|
|
J[7,9](SD) 0.004 0.013 0.004 iso= 0.007
|
|
J[7,9](SD/FC) -0.357 0.129 0.228 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,9](Total) 1.389 1.683 1.789 iso= 1.620
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4544 3.1088 -0.0089
|
|
1.0755 -1.0853 0.0008
|
|
0.0210 0.0526 -2.8966
|
|
Paramagnetic contribution to J (Hz):
|
|
1.4617 -2.9499 0.0085
|
|
-1.0333 1.1103 -0.0011
|
|
-0.0196 -0.0500 2.8282
|
|
Fermi-contact contribution to J (Hz):
|
|
1.6383 0.0000 0.0000
|
|
0.0000 1.6383 0.0000
|
|
0.0000 0.0000 1.6383
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0085 0.0583 -0.0007
|
|
-0.0672 0.0078 -0.0018
|
|
0.0011 0.0014 0.0042
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0919 -0.2433 -0.0046
|
|
-0.2433 -0.1356 -0.0009
|
|
-0.0046 -0.0009 0.2277
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.5621 -0.0262 -0.0057
|
|
-0.2684 1.5356 -0.0030
|
|
-0.0022 0.0032 1.8017
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,11](DSO) 0.824 -3.364 -2.896 iso= -1.812
|
|
J[7,11](PSO) -0.707 3.279 2.828 iso= 1.800
|
|
J[7,11](FC) 1.638 1.638 1.638 iso= 1.638
|
|
J[7,11](SD) 0.004 0.013 0.004 iso= 0.007
|
|
J[7,11](SD/FC) -0.357 0.130 0.228 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,11](Total) 1.401 1.696 1.802 iso= 1.633
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 9
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5050
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.2901 -2.0545 -0.0188
|
|
5.1285 3.3188 0.0619
|
|
-0.1242 -0.1211 -1.3717
|
|
Paramagnetic contribution to J (Hz):
|
|
2.4588 2.6546 -0.0002
|
|
-4.9462 -2.4684 -0.0760
|
|
0.1113 0.1176 0.9410
|
|
Fermi-contact contribution to J (Hz):
|
|
7.9969 0.0000 0.0000
|
|
0.0000 7.9969 0.0000
|
|
0.0000 0.0000 7.9969
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1194 -0.2012 0.0079
|
|
0.2293 0.1806 0.0019
|
|
0.0016 -0.0089 -0.0756
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0083 -0.0488 -0.0042
|
|
-0.0488 -0.2059 0.0050
|
|
-0.0042 0.0050 0.1975
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
7.2933 0.3501 -0.0154
|
|
0.3628 8.8220 -0.0072
|
|
-0.0155 -0.0073 7.6880
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,9](DSO) -3.632 -1.370 3.659 iso= -0.448
|
|
J[8,9](PSO) 2.714 0.940 -2.722 iso= 0.310
|
|
J[8,9](FC) 7.997 7.997 7.997 iso= 7.997
|
|
J[8,9](SD) 0.117 -0.076 0.184 iso= 0.075
|
|
J[8,9](SD/FC) 0.019 0.198 -0.217 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,9](Total) 7.214 7.688 8.901 iso= 7.934
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3392
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4542 1.0758 0.0210
|
|
3.1090 -1.0857 0.0527
|
|
-0.0089 0.0009 -2.8968
|
|
Paramagnetic contribution to J (Hz):
|
|
1.4615 -1.0336 -0.0196
|
|
-2.9501 1.1108 -0.0500
|
|
0.0085 -0.0012 2.8284
|
|
Fermi-contact contribution to J (Hz):
|
|
1.6412 0.0000 0.0000
|
|
0.0000 1.6412 0.0000
|
|
0.0000 0.0000 1.6412
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0086 -0.0673 0.0011
|
|
0.0584 0.0078 0.0014
|
|
-0.0007 -0.0018 0.0042
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0920 -0.2434 -0.0046
|
|
-0.2434 -0.1355 -0.0009
|
|
-0.0046 -0.0009 0.2277
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.5650 -0.2685 -0.0022
|
|
-0.0261 1.5386 0.0032
|
|
-0.0057 -0.0030 1.8047
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,10](DSO) 0.825 -3.365 -2.897 iso= -1.812
|
|
J[8,10](PSO) -0.708 3.280 2.828 iso= 1.800
|
|
J[8,10](FC) 1.641 1.641 1.641 iso= 1.641
|
|
J[8,10](SD) 0.004 0.013 0.004 iso= 0.007
|
|
J[8,10](SD/FC) -0.357 0.130 0.228 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,10](Total) 1.404 1.699 1.805 iso= 1.636
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5060
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.9941 -1.4986 0.1332
|
|
5.6811 -2.9726 0.1682
|
|
0.0280 -0.0147 -1.3730
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.2259 2.2399 -0.1136
|
|
-5.3582 2.2231 -0.1553
|
|
-0.0022 0.0383 0.9433
|
|
Fermi-contact contribution to J (Hz):
|
|
7.9505 0.0000 0.0000
|
|
0.0000 7.9505 0.0000
|
|
0.0000 0.0000 7.9505
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1756 -0.1972 0.0092
|
|
0.2352 0.1209 0.0031
|
|
0.0032 -0.0079 -0.0749
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1998 -0.0702 -0.0096
|
|
-0.0702 0.0004 0.0013
|
|
-0.0096 0.0013 0.1994
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
8.6945 0.4739 0.0193
|
|
0.4879 7.3223 0.0173
|
|
0.0194 0.0170 7.6453
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,10](DSO) -3.634 -1.374 3.656 iso= -0.450
|
|
J[9,10](PSO) 2.716 0.944 -2.719 iso= 0.314
|
|
J[9,10](FC) 7.951 7.951 7.951 iso= 7.951
|
|
J[9,10](SD) 0.115 -0.075 0.182 iso= 0.074
|
|
J[9,10](SD/FC) 0.023 0.200 -0.222 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,10](Total) 7.170 7.645 8.847 iso= 7.887
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 9 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3393
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.6319 -1.9023 0.1178
|
|
0.1315 -3.1745 0.0075
|
|
0.0880 -0.0444 -2.8933
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.5243 1.8013 -0.1119
|
|
-0.1157 3.0992 -0.0069
|
|
-0.0838 0.0419 2.8250
|
|
Fermi-contact contribution to J (Hz):
|
|
1.6223 0.0000 0.0000
|
|
0.0000 1.6223 0.0000
|
|
0.0000 0.0000 1.6223
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0043 -0.0607 0.0009
|
|
0.0645 0.0123 0.0015
|
|
-0.0009 -0.0015 0.0042
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.3341 0.1029 -0.0157
|
|
0.1029 0.1074 0.0042
|
|
-0.0157 0.0042 0.2269
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.4001 -0.0588 -0.0088
|
|
0.1831 1.6668 0.0062
|
|
-0.0123 0.0002 1.7852
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[9,11](DSO) 0.824 -3.364 -2.896 iso= -1.812
|
|
J[9,11](PSO) -0.707 3.279 2.828 iso= 1.800
|
|
J[9,11](FC) 1.622 1.622 1.622 iso= 1.622
|
|
J[9,11](SD) 0.004 0.013 0.004 iso= 0.007
|
|
J[9,11](SD/FC) -0.357 0.129 0.227 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[9,11](Total) 1.386 1.680 1.785 iso= 1.617
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5046
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.3310 -7.2218 0.1494
|
|
-0.0375 -0.3058 -0.0165
|
|
0.0439 -0.1998 -1.3648
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.2412 6.5068 -0.1256
|
|
-1.0952 0.2336 -0.0176
|
|
-0.0140 0.1763 0.9353
|
|
Fermi-contact contribution to J (Hz):
|
|
7.9713 0.0000 0.0000
|
|
0.0000 7.9713 0.0000
|
|
0.0000 0.0000 7.9713
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1533 -0.2474 0.0095
|
|
0.1816 0.1477 0.0014
|
|
0.0032 -0.0096 -0.0768
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1116 0.1211 -0.0096
|
|
0.1211 -0.0859 0.0073
|
|
-0.0096 0.0073 0.1974
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
8.1028 -0.8413 0.0237
|
|
-0.8301 7.9610 -0.0254
|
|
0.0235 -0.0258 7.6624
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,11](DSO) -3.631 -1.369 3.660 iso= -0.447
|
|
J[10,11](PSO) 2.712 0.938 -2.723 iso= 0.309
|
|
J[10,11](FC) 7.971 7.971 7.971 iso= 7.971
|
|
J[10,11](SD) 0.117 -0.077 0.184 iso= 0.075
|
|
J[10,11](SD/FC) 0.023 0.198 -0.221 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,11](Total) 7.193 7.661 8.872 iso= 7.909
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
6 H 7 H 8 H 9 H 10 H 11 H
|
|
6 H 0.000 7.889 1.621 0.000 1.623 7.935
|
|
7 H 7.889 0.000 7.907 1.620 0.000 1.633
|
|
8 H 1.621 7.907 0.000 7.934 1.636 0.000
|
|
9 H 0.000 1.620 7.934 0.000 7.887 1.617
|
|
10 H 1.623 0.000 1.636 7.887 0.000 7.909
|
|
11 H 7.935 1.633 0.000 1.617 7.909 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 1.2 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 74.1 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
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doi.org/10.1002/wcms.1327
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3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
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The ORCA quantum chemistry program package
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J. Chem. Phys. 2020 152(22), 224108
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doi.org/10.1063/5.0004608
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4. Neese, F.
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Software update: The ORCA program system—Version 5.0
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WIRES Comput. Molec. Sci. 2022 12(1), e1606
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doi.org/10.1002/wcms.1606
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List of optional additional citations
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1. Neese, F.
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Approximate second-order SCF convergence for spin unrestricted wavefunctions
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Chem. Phys. Lett. 2000 325(1-3), 93-98
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doi.org/10.1016/s0009-2614(00)00662-x
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Timings for individual modules:
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Sum of individual times ... 42.148 sec (= 0.702 min)
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Startup calculation ... 2.467 sec (= 0.041 min) 5.9 %
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SCF iterations ... 18.407 sec (= 0.307 min) 43.7 %
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Property integrals ... 1.887 sec (= 0.031 min) 4.5 %
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SCF Response ... 17.511 sec (= 0.292 min) 41.5 %
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Property calculations ... 1.875 sec (= 0.031 min) 4.4 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 848 msec
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