2774 lines
116 KiB
Plaintext
2774 lines
116 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 6.1.1 - RELEASE -
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(GIT: $487d211c$)
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($2025-11-21 10:33:24 +0100$)
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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 Haswell SINGLE_THREADED
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Core in use : Haswell
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Mon Apr 20 12:27:23 2026
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* Host name: kseng-Akoya-P5320-E-MD8875-2431
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* Process ID: 40744
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* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline
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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> %eprnmr
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| 6> Nuclei = all H {ssall}
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| 7> end
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| 8>
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| 9> ****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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N 1.535186 0.659188 -0.092161
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C 1.702351 -0.744459 -0.132371
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N 0.538881 -1.523625 -0.074608
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C 0.310004 1.382420 0.002297
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C -0.805496 0.475123 0.053670
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C -0.691143 -0.913181 0.017710
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N -2.163623 0.711708 0.147088
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C -2.774799 -0.508716 0.161813
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N -1.910225 -1.521290 0.084557
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C 0.677758 -2.973118 -0.113197
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O 2.812366 -1.257783 -0.213613
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O 0.256379 2.611584 0.032775
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H 2.492861 2.497893 -0.106119
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C 2.772829 1.431047 -0.152357
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H -3.864860 -0.616028 0.230499
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H 1.184472 -3.287175 -1.046726
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H -0.335396 -3.409331 -0.062027
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H 1.290105 -3.325433 0.740050
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H 3.319548 1.212213 -1.090320
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H 3.435069 1.163613 0.693859
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H -2.592517 1.637171 0.193533
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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 N 7.0000 0 14.007 2.901081 1.245685 -0.174159
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1 C 6.0000 0 12.011 3.216977 -1.406824 -0.250145
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2 N 7.0000 0 14.007 1.018338 -2.879234 -0.140989
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3 C 6.0000 0 12.011 0.585823 2.612395 0.004341
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4 C 6.0000 0 12.011 -1.522167 0.897852 0.101422
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5 C 6.0000 0 12.011 -1.306071 -1.725662 0.033467
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6 N 7.0000 0 14.007 -4.088655 1.344933 0.277956
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7 C 6.0000 0 12.011 -5.243610 -0.961334 0.305782
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8 N 7.0000 0 14.007 -3.609802 -2.874821 0.159790
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9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911
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10 O 8.0000 0 15.999 5.314602 -2.376865 -0.403670
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11 O 8.0000 0 15.999 0.484486 4.935179 0.061936
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12 H 1.0000 0 1.008 4.710825 4.720334 -0.200536
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13 C 6.0000 0 12.011 5.239887 2.704287 -0.287913
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14 H 1.0000 0 1.008 -7.303527 -1.164124 0.435580
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15 H 1.0000 0 1.008 2.238328 -6.211861 -1.978025
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16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117214
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17 H 1.0000 0 1.008 2.437945 -6.284158 1.398492
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18 H 1.0000 0 1.008 6.273037 2.290751 -2.060406
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19 H 1.0000 0 1.008 6.491340 2.198910 1.311203
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20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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N 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.414137858179 0.00000000 0.00000000
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N 2 1 0 1.401463042904 116.90637910 0.00000000
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C 1 2 3 1.425853348950 127.36723952 0.05691260
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C 4 1 2 1.438807590103 110.40748989 359.92174247
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C 3 2 1 1.376271605039 119.87640418 359.94949748
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N 5 4 1 1.381741051383 131.03256526 179.93371313
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C 7 5 4 1.364986325344 106.72276388 180.14109448
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N 8 7 5 1.333702664198 112.82589719 0.00000000
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C 3 2 1 1.456641990710 118.22892553 180.03487742
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O 2 1 3 1.225657004127 121.64466667 180.01789559
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O 4 1 2 1.230710643492 123.07051018 179.92952564
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H 1 2 3 2.073203392920 145.64076276 179.59068668
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C 13 1 2 1.103938594934 42.29755976 0.54018426
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H 8 7 5 1.097481943205 122.19649745 180.01078899
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H 10 3 2 1.107640406850 110.37044150 300.68703685
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H 10 3 2 1.104255938623 107.72132999 180.22330436
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H 10 3 2 1.107756810244 110.41270922 59.80404129
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H 14 13 1 1.107503757956 110.58639595 120.37523970
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H 14 13 1 1.107323024511 110.67475097 239.65857296
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H 7 5 4 1.021072458560 124.82900275 0.17991023
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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N 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.672333267568 0.00000000 0.00000000
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N 2 1 0 2.648381337900 116.90637910 0.00000000
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C 1 2 3 2.694472336650 127.36723952 0.05691260
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C 4 1 2 2.718952304702 110.40748989 359.92174247
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C 3 2 1 2.600776419416 119.87640418 359.94949748
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N 5 4 1 2.611112175111 131.03256526 179.93371313
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C 7 5 4 2.579450331448 106.72276388 180.14109448
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N 8 7 5 2.520332779415 112.82589719 0.00000000
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C 3 2 1 2.752654437611 118.22892553 180.03487742
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O 2 1 3 2.316156071922 121.64466667 180.01789559
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O 4 1 2 2.325706066302 123.07051018 179.92952564
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H 1 2 3 3.917786632535 145.64076276 179.59068668
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C 13 1 2 2.086141613090 42.29755976 0.54018426
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H 8 7 5 2.073940309581 122.19649745 180.01078899
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H 10 3 2 2.093137023811 110.37044150 300.68703685
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H 10 3 2 2.086741305754 107.72132999 180.22330436
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H 10 3 2 2.093356994348 110.41270922 59.80404129
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H 14 13 1 2.092878794825 110.58639595 120.37523970
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H 14 13 1 2.092537258111 110.67475097 239.65857296
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H 7 5 4 1.929547309568 124.82900275 0.17991023
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 4 groups of distinct atoms
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Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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Atom 0N basis set group => 1
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Atom 1C basis set group => 2
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Atom 2N basis set group => 1
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6N basis set group => 1
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Atom 7C basis set group => 2
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Atom 8N basis set group => 1
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Atom 9C basis set group => 2
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Atom 10O basis set group => 3
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Atom 11O basis set group => 3
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Atom 12H basis set group => 4
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Atom 13C basis set group => 2
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Atom 14H basis set group => 4
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Atom 15H basis set group => 4
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Atom 16H basis set group => 4
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Atom 17H basis set group => 4
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Atom 18H basis set group => 4
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Atom 19H basis set group => 4
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Atom 20H basis set group => 4
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 4 groups of distinct atoms
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Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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Atom 0N basis set group => 1
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Atom 1C basis set group => 2
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Atom 2N basis set group => 1
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9C basis set group => 2
|
|
Atom 10O basis set group => 3
|
|
Atom 11O basis set group => 3
|
|
Atom 12H basis set group => 4
|
|
Atom 13C basis set group => 2
|
|
Atom 14H basis set group => 4
|
|
Atom 15H basis set group => 4
|
|
Atom 16H basis set group => 4
|
|
Atom 17H basis set group => 4
|
|
Atom 18H basis set group => 4
|
|
Atom 19H basis set group => 4
|
|
Atom 20H basis set group => 4
|
|
---------------------------------
|
|
AUXILIARY/C BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9C basis set group => 2
|
|
Atom 10O basis set group => 3
|
|
Atom 11O basis set group => 3
|
|
Atom 12H basis set group => 4
|
|
Atom 13C basis set group => 2
|
|
Atom 14H basis set group => 4
|
|
Atom 15H basis set group => 4
|
|
Atom 16H basis set group => 4
|
|
Atom 17H basis set group => 4
|
|
Atom 18H basis set group => 4
|
|
Atom 19H basis set group => 4
|
|
Atom 20H basis set group => 4
|
|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9C basis set group => 2
|
|
Atom 10O basis set group => 3
|
|
Atom 11O basis set group => 3
|
|
Atom 12H basis set group => 4
|
|
Atom 13C basis set group => 2
|
|
Atom 14H basis set group => 4
|
|
Atom 15H basis set group => 4
|
|
Atom 16H basis set group => 4
|
|
Atom 17H basis set group => 4
|
|
Atom 18H basis set group => 4
|
|
Atom 19H basis set group => 4
|
|
Atom 20H basis set group => 4
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0N basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2N basis set group => 1
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6N basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8N basis set group => 1
|
|
Atom 9C basis set group => 2
|
|
Atom 10O basis set group => 3
|
|
Atom 11O basis set group => 3
|
|
Atom 12H basis set group => 4
|
|
Atom 13C basis set group => 2
|
|
Atom 14H basis set group => 4
|
|
Atom 15H basis set group => 4
|
|
Atom 16H basis set group => 4
|
|
Atom 17H basis set group => 4
|
|
Atom 18H basis set group => 4
|
|
Atom 19H basis set group => 4
|
|
Atom 20H basis set group => 4
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 21
|
|
Number of basis functions ... 1449
|
|
Number of shells ... 445
|
|
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 ... 7449
|
|
# of shells in Aux-J ... 1667
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 7449
|
|
# of shells in Aux-JK ... 1667
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 7449
|
|
# of shells in Aux-C ... 1667
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445
|
|
=> 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 ... 99235
|
|
Shell pairs after pre-screening ... 63608
|
|
Total number of primitive shell pairs ... 189778
|
|
Primitive shell pairs kept ... 94556
|
|
la=0 lb=0: 8560 shell pairs
|
|
la=1 lb=0: 14452 shell pairs
|
|
la=1 lb=1: 6144 shell pairs
|
|
la=2 lb=0: 8959 shell pairs
|
|
la=2 lb=1: 7645 shell pairs
|
|
la=2 lb=2: 2413 shell pairs
|
|
la=3 lb=0: 4560 shell pairs
|
|
la=3 lb=1: 3940 shell pairs
|
|
la=3 lb=2: 2440 shell pairs
|
|
la=3 lb=3: 666 shell pairs
|
|
la=4 lb=0: 1419 shell pairs
|
|
la=4 lb=1: 1182 shell pairs
|
|
la=4 lb=2: 755 shell pairs
|
|
la=4 lb=3: 403 shell pairs
|
|
la=4 lb=4: 70 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 1449 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 85.71
|
|
MB left = 4010.29
|
|
MB needed = 32.06
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.5 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 8.6 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.3 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748816558200 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 8.056e-06
|
|
Time for diagonalization ... 0.939 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.401 sec
|
|
Total time needed ... 3.229 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 ... 108693
|
|
Total number of batches ... 1710
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5176
|
|
Grids setup in 1.8 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 33.1 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 719.7 MB
|
|
-------------------------------------------------------------------------------
|
|
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 .... 7449
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 94
|
|
Basis Dimension Dim .... 1449
|
|
Nuclear Repulsion ENuc .... 811.7488165582 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 ( 6.9 sec)
|
|
Making the grid ... done ( 0.6 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 4.8 sec)
|
|
promolecular density results
|
|
# of electrons = 93.996632677
|
|
EX = -80.674547408
|
|
EC = -3.193315730
|
|
EX+EC = -83.867863138
|
|
Transforming the Hamiltonian ... done ( 0.4 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 1.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.2 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 14.2 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 16.5 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 349.5 MB
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
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 -640.2841120657419651 0.00e+00 3.26e-04 5.50e-02 3.04e-01 0.700 89.0
|
|
2 -640.4644695621132087 -1.80e-01 2.03e-04 1.82e-02 7.74e-02 0.700 79.9
|
|
***Turning on AO-DIIS***
|
|
3 -640.5109578178910397 -4.65e-02 9.66e-05 9.06e-03 3.32e-02 0.700 79.9
|
|
4 -640.5475877552639759 -3.66e-02 1.67e-04 1.87e-02 2.62e-02 0.000 78.1
|
|
5 -640.6334491976658683 -8.59e-02 5.35e-05 5.90e-03 9.32e-03 0.000 78.3
|
|
6 -640.6345245069173870 -1.08e-03 2.71e-05 3.38e-03 4.17e-03 0.000 75.3
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
7 -640.6346327638016191 -1.08e-04 1.31e-05 1.68e-03 1.79e-03 72.5
|
|
*** Restarting incremental Fock matrix formation ***
|
|
8 -640.6346515675365936 -1.88e-05 1.08e-05 1.25e-03 1.33e-04 85.0
|
|
9 -640.6346516871917629 -1.20e-07 2.99e-06 3.26e-04 2.89e-04 66.4
|
|
10 -640.6346538951547700 -2.21e-06 3.70e-06 4.55e-04 1.50e-04 63.9
|
|
11 -640.6346528253016004 1.07e-06 1.03e-06 1.05e-04 2.10e-04 64.6
|
|
12 -640.6346541820253151 -1.36e-06 1.88e-06 2.07e-04 4.17e-05 61.0
|
|
13 -640.6346547289319915 -5.47e-07 6.45e-07 5.00e-05 4.76e-05 63.7
|
|
14 -640.6346543249212573 4.04e-07 6.80e-07 7.74e-05 1.69e-05 60.3
|
|
15 -640.6346540320023450 2.93e-07 3.52e-07 3.57e-05 2.91e-05 58.5
|
|
16 -640.6346547890811962 -7.57e-07 4.92e-07 5.57e-05 6.54e-06 59.1
|
|
17 -640.6346545929172862 1.96e-07 2.00e-07 2.11e-05 1.21e-05 59.2
|
|
18 -640.6346545687863454 2.41e-08 4.69e-07 4.18e-05 1.37e-06 62.1
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 18 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -640.63465457971870 Eh -17432.55521 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 811.74881655820036 Eh 22088.80827 eV
|
|
Electronic Energy : -1452.38347113791906 Eh -39521.36348 eV
|
|
One Electron Energy: -2482.50021410341424 Eh -67552.26512 eV
|
|
Two Electron Energy: 1030.11674296549518 Eh 28030.90164 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1278.40753936634360 Eh -34787.23770 eV
|
|
Kinetic Energy : 637.77288478662490 Eh 17354.68249 eV
|
|
Virial Ratio : 2.00448712991938
|
|
|
|
DFT components:
|
|
N(Alpha) : 47.000069926370 electrons
|
|
N(Beta) : 47.000069926370 electrons
|
|
N(Total) : 94.000139852740 electrons
|
|
E(X) : -81.924270570354 Eh
|
|
E(C) : -3.189924780807 Eh
|
|
E(XC) : -85.114195351161 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -2.4131e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.1805e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.6923e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.7874e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.3675e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.1622e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.732397 -509.7344
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|
1 2.0000 -18.728688 -509.6335
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|
2 2.0000 -14.073510 -382.9597
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|
3 2.0000 -14.057337 -382.5196
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|
4 2.0000 -14.049323 -382.3015
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|
5 2.0000 -14.001778 -381.0078
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|
6 2.0000 -10.020737 -272.6781
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|
7 2.0000 -10.001967 -272.1673
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|
8 2.0000 -9.975954 -271.4595
|
|
9 2.0000 -9.972320 -271.3606
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|
10 2.0000 -9.939415 -270.4652
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|
11 2.0000 -9.929170 -270.1865
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|
12 2.0000 -9.917235 -269.8617
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|
13 2.0000 -0.988179 -26.8897
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|
14 2.0000 -0.965144 -26.2629
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|
15 2.0000 -0.954999 -25.9869
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|
16 2.0000 -0.894670 -24.3452
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|
17 2.0000 -0.861078 -23.4311
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|
18 2.0000 -0.824556 -22.4373
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|
19 2.0000 -0.724422 -19.7125
|
|
20 2.0000 -0.669581 -18.2202
|
|
21 2.0000 -0.651040 -17.7157
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|
22 2.0000 -0.603141 -16.4123
|
|
23 2.0000 -0.597691 -16.2640
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|
24 2.0000 -0.574204 -15.6249
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|
25 2.0000 -0.545855 -14.8535
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|
26 2.0000 -0.496943 -13.5225
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|
27 2.0000 -0.470370 -12.7994
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|
28 2.0000 -0.457616 -12.4524
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|
29 2.0000 -0.438491 -11.9320
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|
30 2.0000 -0.415998 -11.3199
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|
31 2.0000 -0.415810 -11.3148
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|
32 2.0000 -0.409950 -11.1553
|
|
33 2.0000 -0.408460 -11.1148
|
|
34 2.0000 -0.390683 -10.6310
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|
35 2.0000 -0.380559 -10.3555
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|
36 2.0000 -0.359773 -9.7899
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|
37 2.0000 -0.353328 -9.6145
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|
38 2.0000 -0.348250 -9.4764
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|
39 2.0000 -0.348067 -9.4714
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|
40 2.0000 -0.307577 -8.3696
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|
41 2.0000 -0.273721 -7.4483
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|
42 2.0000 -0.265852 -7.2342
|
|
43 2.0000 -0.251388 -6.8406
|
|
44 2.0000 -0.241724 -6.5776
|
|
45 2.0000 -0.226324 -6.1586
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|
46 2.0000 -0.205536 -5.5929
|
|
47 0.0000 -0.077221 -2.1013
|
|
48 0.0000 -0.028270 -0.7693
|
|
49 0.0000 -0.027469 -0.7475
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|
50 0.0000 -0.020364 -0.5541
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|
51 0.0000 -0.009790 -0.2664
|
|
52 0.0000 0.005214 0.1419
|
|
53 0.0000 0.015088 0.4106
|
|
54 0.0000 0.021443 0.5835
|
|
55 0.0000 0.025671 0.6985
|
|
56 0.0000 0.034230 0.9315
|
|
57 0.0000 0.046230 1.2580
|
|
*Only the first 10 virtual orbitals were printed.
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|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 N : -0.247878
|
|
1 C : 0.533786
|
|
2 N : -0.202467
|
|
3 C : 0.426065
|
|
4 C : 0.016981
|
|
5 C : 0.213497
|
|
6 N : -0.184636
|
|
7 C : 0.074465
|
|
8 N : -0.370607
|
|
9 C : -0.219349
|
|
10 O : -0.448817
|
|
11 O : -0.486009
|
|
12 H : 0.121147
|
|
13 C : -0.239329
|
|
14 H : 0.129925
|
|
15 H : 0.127722
|
|
16 H : 0.117499
|
|
17 H : 0.126969
|
|
18 H : 0.129767
|
|
19 H : 0.130949
|
|
20 H : 0.250320
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 N s : 3.492532 s : 3.492532
|
|
pz : 1.503069 p : 3.616362
|
|
px : 1.082863
|
|
py : 1.030430
|
|
dz2 : 0.010679 d : 0.130465
|
|
dxz : 0.023275
|
|
dyz : 0.015927
|
|
dx2y2 : 0.044614
|
|
dxy : 0.035970
|
|
f0 : 0.001382 f : 0.008060
|
|
f+1 : 0.000872
|
|
f-1 : 0.000876
|
|
f+2 : 0.000700
|
|
f-2 : 0.000792
|
|
f+3 : 0.002421
|
|
f-3 : 0.001018
|
|
g0 : 0.000016 g : 0.000458
|
|
g+1 : 0.000033
|
|
g-1 : 0.000031
|
|
g+2 : 0.000031
|
|
g-2 : 0.000031
|
|
g+3 : 0.000006
|
|
g-3 : 0.000068
|
|
g+4 : 0.000123
|
|
g-4 : 0.000121
|
|
|
|
1 C s : 2.951427 s : 2.951427
|
|
pz : 0.854817 p : 2.276353
|
|
px : 0.732824
|
|
py : 0.688712
|
|
dz2 : 0.008828 d : 0.216645
|
|
dxz : 0.060852
|
|
dyz : 0.038139
|
|
dx2y2 : 0.057120
|
|
dxy : 0.051707
|
|
f0 : 0.002501 f : 0.020211
|
|
f+1 : 0.001657
|
|
f-1 : 0.001317
|
|
f+2 : 0.002401
|
|
f-2 : 0.002548
|
|
f+3 : 0.006882
|
|
f-3 : 0.002905
|
|
g0 : 0.000054 g : 0.001578
|
|
g+1 : 0.000162
|
|
g-1 : 0.000102
|
|
g+2 : 0.000117
|
|
g-2 : 0.000123
|
|
g+3 : 0.000023
|
|
g-3 : 0.000199
|
|
g+4 : 0.000409
|
|
g-4 : 0.000390
|
|
|
|
2 N s : 3.479412 s : 3.479412
|
|
pz : 1.505894 p : 3.572184
|
|
px : 1.042893
|
|
py : 1.023398
|
|
dz2 : 0.010476 d : 0.142022
|
|
dxz : 0.020813
|
|
dyz : 0.023311
|
|
dx2y2 : 0.040407
|
|
dxy : 0.047015
|
|
f0 : 0.001447 f : 0.008353
|
|
f+1 : 0.000885
|
|
f-1 : 0.000908
|
|
f+2 : 0.000778
|
|
f-2 : 0.000776
|
|
f+3 : 0.002505
|
|
f-3 : 0.001054
|
|
g0 : 0.000017 g : 0.000495
|
|
g+1 : 0.000037
|
|
g-1 : 0.000037
|
|
g+2 : 0.000030
|
|
g-2 : 0.000035
|
|
g+3 : 0.000008
|
|
g-3 : 0.000072
|
|
g+4 : 0.000127
|
|
g-4 : 0.000132
|
|
|
|
3 C s : 3.010875 s : 3.010875
|
|
pz : 0.825728 p : 2.372662
|
|
px : 0.779751
|
|
py : 0.767182
|
|
dz2 : 0.007637 d : 0.172057
|
|
dxz : 0.026507
|
|
dyz : 0.056184
|
|
dx2y2 : 0.012835
|
|
dxy : 0.068894
|
|
f0 : 0.002200 f : 0.016965
|
|
f+1 : 0.001034
|
|
f-1 : 0.001541
|
|
f+2 : 0.002109
|
|
f-2 : 0.001800
|
|
f+3 : 0.005703
|
|
f-3 : 0.002578
|
|
g0 : 0.000044 g : 0.001376
|
|
g+1 : 0.000056
|
|
g-1 : 0.000162
|
|
g+2 : 0.000110
|
|
g-2 : 0.000087
|
|
g+3 : 0.000011
|
|
g-3 : 0.000188
|
|
g+4 : 0.000346
|
|
g-4 : 0.000372
|
|
|
|
4 C s : 3.181908 s : 3.181908
|
|
pz : 1.096696 p : 2.682199
|
|
px : 0.724207
|
|
py : 0.861296
|
|
dz2 : 0.008434 d : 0.103304
|
|
dxz : 0.040497
|
|
dyz : 0.022826
|
|
dx2y2 : 0.017719
|
|
dxy : 0.013828
|
|
f0 : 0.002381 f : 0.014866
|
|
f+1 : 0.001554
|
|
f-1 : 0.001026
|
|
f+2 : 0.002236
|
|
f-2 : 0.000799
|
|
f+3 : 0.003910
|
|
f-3 : 0.002959
|
|
g0 : 0.000029 g : 0.000742
|
|
g+1 : 0.000079
|
|
g-1 : 0.000040
|
|
g+2 : 0.000068
|
|
g-2 : 0.000037
|
|
g+3 : 0.000054
|
|
g-3 : 0.000072
|
|
g+4 : 0.000182
|
|
g-4 : 0.000181
|
|
|
|
5 C s : 3.104131 s : 3.104131
|
|
pz : 0.949462 p : 2.536786
|
|
px : 0.779535
|
|
py : 0.807789
|
|
dz2 : 0.005583 d : 0.127052
|
|
dxz : 0.048280
|
|
dyz : 0.029190
|
|
dx2y2 : 0.032863
|
|
dxy : 0.011137
|
|
f0 : 0.002597 f : 0.017542
|
|
f+1 : 0.001836
|
|
f-1 : 0.001085
|
|
f+2 : 0.002280
|
|
f-2 : 0.001639
|
|
f+3 : 0.005862
|
|
f-3 : 0.002241
|
|
g0 : 0.000035 g : 0.000993
|
|
g+1 : 0.000115
|
|
g-1 : 0.000064
|
|
g+2 : 0.000074
|
|
g-2 : 0.000069
|
|
g+3 : 0.000013
|
|
g-3 : 0.000138
|
|
g+4 : 0.000236
|
|
g-4 : 0.000249
|
|
|
|
6 N s : 3.414373 s : 3.414373
|
|
pz : 1.471226 p : 3.667691
|
|
px : 1.098834
|
|
py : 1.097632
|
|
dz2 : 0.007458 d : 0.094510
|
|
dxz : 0.028698
|
|
dyz : 0.009424
|
|
dx2y2 : 0.024112
|
|
dxy : 0.024819
|
|
f0 : 0.001209 f : 0.007582
|
|
f+1 : 0.000810
|
|
f-1 : 0.000979
|
|
f+2 : 0.001034
|
|
f-2 : 0.000593
|
|
f+3 : 0.001004
|
|
f-3 : 0.001953
|
|
g0 : 0.000015 g : 0.000479
|
|
g+1 : 0.000044
|
|
g-1 : 0.000027
|
|
g+2 : 0.000031
|
|
g-2 : 0.000028
|
|
g+3 : 0.000060
|
|
g-3 : 0.000010
|
|
g+4 : 0.000122
|
|
g-4 : 0.000140
|
|
|
|
7 C s : 3.070174 s : 3.070174
|
|
pz : 0.941672 p : 2.685613
|
|
px : 0.975366
|
|
py : 0.768575
|
|
dz2 : 0.004877 d : 0.154125
|
|
dxz : 0.015506
|
|
dyz : 0.040719
|
|
dx2y2 : 0.065449
|
|
dxy : 0.027573
|
|
f0 : 0.002052 f : 0.014676
|
|
f+1 : 0.001374
|
|
f-1 : 0.001184
|
|
f+2 : 0.000493
|
|
f-2 : 0.002574
|
|
f+3 : 0.003110
|
|
f-3 : 0.003889
|
|
g0 : 0.000034 g : 0.000947
|
|
g+1 : 0.000044
|
|
g-1 : 0.000101
|
|
g+2 : 0.000062
|
|
g-2 : 0.000088
|
|
g+3 : 0.000106
|
|
g-3 : 0.000026
|
|
g+4 : 0.000234
|
|
g-4 : 0.000252
|
|
|
|
8 N s : 3.694427 s : 3.694427
|
|
pz : 1.208537 p : 3.597073
|
|
px : 1.015041
|
|
py : 1.373495
|
|
dz2 : 0.007675 d : 0.072502
|
|
dxz : 0.015541
|
|
dyz : 0.013670
|
|
dx2y2 : 0.013481
|
|
dxy : 0.022135
|
|
f0 : 0.001031 f : 0.006222
|
|
f+1 : 0.000606
|
|
f-1 : 0.000463
|
|
f+2 : 0.000313
|
|
f-2 : 0.001247
|
|
f+3 : 0.001307
|
|
f-3 : 0.001255
|
|
g0 : 0.000019 g : 0.000383
|
|
g+1 : 0.000032
|
|
g-1 : 0.000043
|
|
g+2 : 0.000015
|
|
g-2 : 0.000035
|
|
g+3 : 0.000028
|
|
g-3 : 0.000040
|
|
g+4 : 0.000083
|
|
g-4 : 0.000088
|
|
|
|
9 C s : 3.306356 s : 3.306356
|
|
pz : 1.063047 p : 2.816107
|
|
px : 1.029084
|
|
py : 0.723976
|
|
dz2 : 0.011008 d : 0.088986
|
|
dxz : 0.015694
|
|
dyz : 0.029409
|
|
dx2y2 : 0.015821
|
|
dxy : 0.017053
|
|
f0 : 0.000874 f : 0.007319
|
|
f+1 : 0.000978
|
|
f-1 : 0.000860
|
|
f+2 : 0.001557
|
|
f-2 : 0.000344
|
|
f+3 : 0.001361
|
|
f-3 : 0.001346
|
|
g0 : 0.000054 g : 0.000581
|
|
g+1 : 0.000069
|
|
g-1 : 0.000065
|
|
g+2 : 0.000087
|
|
g-2 : 0.000067
|
|
g+3 : 0.000002
|
|
g-3 : 0.000054
|
|
g+4 : 0.000086
|
|
g-4 : 0.000097
|
|
|
|
10 O s : 3.892885 s : 3.892885
|
|
pz : 1.470849 p : 4.516169
|
|
px : 1.367164
|
|
py : 1.678156
|
|
dz2 : 0.003698 d : 0.036553
|
|
dxz : 0.012090
|
|
dyz : 0.003016
|
|
dx2y2 : 0.008655
|
|
dxy : 0.009094
|
|
f0 : 0.000410 f : 0.003000
|
|
f+1 : 0.000214
|
|
f-1 : 0.000089
|
|
f+2 : 0.000374
|
|
f-2 : 0.000490
|
|
f+3 : 0.000884
|
|
f-3 : 0.000539
|
|
g0 : 0.000009 g : 0.000211
|
|
g+1 : 0.000042
|
|
g-1 : 0.000009
|
|
g+2 : 0.000012
|
|
g-2 : 0.000014
|
|
g+3 : 0.000005
|
|
g-3 : 0.000037
|
|
g+4 : 0.000049
|
|
g-4 : 0.000033
|
|
|
|
11 O s : 3.899928 s : 3.899928
|
|
pz : 1.460125 p : 4.545031
|
|
px : 1.789263
|
|
py : 1.295643
|
|
dz2 : 0.003996 d : 0.037881
|
|
dxz : 0.000392
|
|
dyz : 0.014163
|
|
dx2y2 : 0.010725
|
|
dxy : 0.008604
|
|
f0 : 0.000425 f : 0.002959
|
|
f+1 : 0.000063
|
|
f-1 : 0.000227
|
|
f+2 : 0.000779
|
|
f-2 : 0.000034
|
|
f+3 : 0.000925
|
|
f-3 : 0.000505
|
|
g0 : 0.000008 g : 0.000211
|
|
g+1 : 0.000000
|
|
g-1 : 0.000051
|
|
g+2 : 0.000017
|
|
g-2 : 0.000008
|
|
g+3 : 0.000002
|
|
g-3 : 0.000039
|
|
g+4 : 0.000033
|
|
g-4 : 0.000052
|
|
|
|
12 H s : 0.828863 s : 0.828863
|
|
pz : 0.015018 p : 0.045309
|
|
px : 0.018343
|
|
py : 0.011947
|
|
dz2 : 0.000267 d : 0.004645
|
|
dxz : 0.000300
|
|
dyz : 0.001608
|
|
dx2y2 : 0.001010
|
|
dxy : 0.001460
|
|
f0 : 0.000006 f : 0.000036
|
|
f+1 : 0.000002
|
|
f-1 : 0.000003
|
|
f+2 : 0.000006
|
|
f-2 : 0.000005
|
|
f+3 : 0.000009
|
|
f-3 : 0.000005
|
|
|
|
13 C s : 3.302378 s : 3.302378
|
|
pz : 1.063427 p : 2.839376
|
|
px : 0.822438
|
|
py : 0.953511
|
|
dz2 : 0.010682 d : 0.089630
|
|
dxz : 0.036577
|
|
dyz : 0.008040
|
|
dx2y2 : 0.020223
|
|
dxy : 0.014107
|
|
f0 : 0.000818 f : 0.007363
|
|
f+1 : 0.001158
|
|
f-1 : 0.000695
|
|
f+2 : 0.000409
|
|
f-2 : 0.001441
|
|
f+3 : 0.001635
|
|
f-3 : 0.001205
|
|
g0 : 0.000054 g : 0.000583
|
|
g+1 : 0.000104
|
|
g-1 : 0.000029
|
|
g+2 : 0.000071
|
|
g-2 : 0.000083
|
|
g+3 : 0.000007
|
|
g-3 : 0.000050
|
|
g+4 : 0.000089
|
|
g-4 : 0.000096
|
|
|
|
14 H s : 0.827553 s : 0.827553
|
|
pz : 0.016894 p : 0.038949
|
|
px : 0.015539
|
|
py : 0.006517
|
|
dz2 : 0.000295 d : 0.003554
|
|
dxz : 0.001320
|
|
dyz : 0.000064
|
|
dx2y2 : 0.000635
|
|
dxy : 0.001240
|
|
f0 : 0.000006 f : 0.000019
|
|
f+1 : 0.000001
|
|
f-1 : 0.000001
|
|
f+2 : 0.000008
|
|
f-2 : 0.000001
|
|
f+3 : -0.000000
|
|
f-3 : 0.000003
|
|
|
|
15 H s : 0.829156 s : 0.829156
|
|
pz : 0.014028 p : 0.038811
|
|
px : 0.015231
|
|
py : 0.009552
|
|
dz2 : 0.001457 d : 0.004277
|
|
dxz : 0.000938
|
|
dyz : 0.000756
|
|
dx2y2 : 0.000703
|
|
dxy : 0.000423
|
|
f0 : 0.000013 f : 0.000033
|
|
f+1 : 0.000003
|
|
f-1 : 0.000002
|
|
f+2 : 0.000009
|
|
f-2 : 0.000003
|
|
f+3 : 0.000003
|
|
f-3 : 0.000001
|
|
|
|
16 H s : 0.837777 s : 0.837777
|
|
pz : 0.014625 p : 0.040235
|
|
px : 0.015821
|
|
py : 0.009789
|
|
dz2 : 0.000250 d : 0.004453
|
|
dxz : 0.001643
|
|
dyz : 0.000247
|
|
dx2y2 : 0.001259
|
|
dxy : 0.001055
|
|
f0 : 0.000006 f : 0.000036
|
|
f+1 : 0.000003
|
|
f-1 : 0.000002
|
|
f+2 : 0.000007
|
|
f-2 : 0.000004
|
|
f+3 : 0.000012
|
|
f-3 : 0.000002
|
|
|
|
17 H s : 0.829852 s : 0.829852
|
|
pz : 0.014297 p : 0.038862
|
|
px : 0.014999
|
|
py : 0.009566
|
|
dz2 : 0.001562 d : 0.004284
|
|
dxz : 0.000704
|
|
dyz : 0.000600
|
|
dx2y2 : 0.000892
|
|
dxy : 0.000525
|
|
f0 : 0.000012 f : 0.000033
|
|
f+1 : 0.000004
|
|
f-1 : 0.000002
|
|
f+2 : 0.000009
|
|
f-2 : 0.000003
|
|
f+3 : 0.000004
|
|
f-3 : 0.000001
|
|
|
|
18 H s : 0.827456 s : 0.827456
|
|
pz : 0.013670 p : 0.038456
|
|
px : 0.009286
|
|
py : 0.015501
|
|
dz2 : 0.001469 d : 0.004287
|
|
dxz : 0.000621
|
|
dyz : 0.001090
|
|
dx2y2 : 0.000535
|
|
dxy : 0.000572
|
|
f0 : 0.000013 f : 0.000034
|
|
f+1 : 0.000002
|
|
f-1 : 0.000004
|
|
f+2 : 0.000005
|
|
f-2 : 0.000007
|
|
f+3 : 0.000002
|
|
f-3 : 0.000001
|
|
|
|
19 H s : 0.826488 s : 0.826488
|
|
pz : 0.013720 p : 0.038259
|
|
px : 0.009013
|
|
py : 0.015525
|
|
dz2 : 0.001575 d : 0.004271
|
|
dxz : 0.000418
|
|
dyz : 0.000841
|
|
dx2y2 : 0.000678
|
|
dxy : 0.000760
|
|
f0 : 0.000011 f : 0.000033
|
|
f+1 : 0.000004
|
|
f-1 : 0.000002
|
|
f+2 : 0.000004
|
|
f-2 : 0.000007
|
|
f+3 : 0.000003
|
|
f-3 : 0.000002
|
|
|
|
20 H s : 0.682963 s : 0.682963
|
|
pz : 0.027529 p : 0.060370
|
|
px : 0.014062
|
|
py : 0.018779
|
|
dz2 : 0.000527 d : 0.006253
|
|
dxz : 0.000437
|
|
dyz : 0.002177
|
|
dx2y2 : 0.001603
|
|
dxy : 0.001509
|
|
f0 : 0.000020 f : 0.000094
|
|
f+1 : 0.000004
|
|
f-1 : 0.000010
|
|
f+2 : 0.000014
|
|
f-2 : 0.000017
|
|
f+3 : 0.000008
|
|
f-3 : 0.000021
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 N : 0.234278
|
|
1 C : -0.555633
|
|
2 N : 0.225700
|
|
3 C : -0.494864
|
|
4 C : -0.122430
|
|
5 C : -0.282021
|
|
6 N : 0.465271
|
|
7 C : -0.070264
|
|
8 N : 0.222081
|
|
9 C : 0.276118
|
|
10 O : 0.229375
|
|
11 O : 0.212807
|
|
12 H : -0.080259
|
|
13 C : 0.265619
|
|
14 H : -0.076434
|
|
15 H : -0.060197
|
|
16 H : -0.068966
|
|
17 H : -0.060106
|
|
18 H : -0.062411
|
|
19 H : -0.062628
|
|
20 H : -0.135036
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 N s : 2.757513 s : 2.757513
|
|
pz : 1.228834 p : 3.427469
|
|
px : 1.099340
|
|
py : 1.099294
|
|
dz2 : 0.047117 d : 0.533625
|
|
dxz : 0.084312
|
|
dyz : 0.072931
|
|
dx2y2 : 0.173405
|
|
dxy : 0.155860
|
|
f0 : 0.004163 f : 0.044514
|
|
f+1 : 0.002857
|
|
f-1 : 0.003123
|
|
f+2 : 0.005288
|
|
f-2 : 0.005706
|
|
f+3 : 0.017549
|
|
f-3 : 0.005828
|
|
g0 : 0.000092 g : 0.002600
|
|
g+1 : 0.000300
|
|
g-1 : 0.000305
|
|
g+2 : 0.000286
|
|
g-2 : 0.000293
|
|
g+3 : 0.000063
|
|
g-3 : 0.000260
|
|
g+4 : 0.000499
|
|
g-4 : 0.000502
|
|
|
|
1 C s : 2.570667 s : 2.570667
|
|
pz : 0.748636 p : 2.594645
|
|
px : 0.958114
|
|
py : 0.887895
|
|
dz2 : 0.094970 d : 1.190200
|
|
dxz : 0.214943
|
|
dyz : 0.153561
|
|
dx2y2 : 0.370841
|
|
dxy : 0.355885
|
|
f0 : 0.009306 f : 0.186153
|
|
f+1 : 0.013101
|
|
f-1 : 0.009606
|
|
f+2 : 0.024235
|
|
f-2 : 0.026879
|
|
f+3 : 0.068364
|
|
f-3 : 0.034661
|
|
g0 : 0.000580 g : 0.013969
|
|
g+1 : 0.002471
|
|
g-1 : 0.001316
|
|
g+2 : 0.001596
|
|
g-2 : 0.001582
|
|
g+3 : 0.000154
|
|
g-3 : 0.000920
|
|
g+4 : 0.003111
|
|
g-4 : 0.002240
|
|
|
|
2 N s : 2.734552 s : 2.734552
|
|
pz : 1.232910 p : 3.428517
|
|
px : 1.115864
|
|
py : 1.079743
|
|
dz2 : 0.043837 d : 0.560098
|
|
dxz : 0.086813
|
|
dyz : 0.088087
|
|
dx2y2 : 0.157695
|
|
dxy : 0.183665
|
|
f0 : 0.004792 f : 0.048287
|
|
f+1 : 0.003238
|
|
f-1 : 0.002820
|
|
f+2 : 0.005945
|
|
f-2 : 0.006769
|
|
f+3 : 0.018522
|
|
f-3 : 0.006202
|
|
g0 : 0.000089 g : 0.002846
|
|
g+1 : 0.000394
|
|
g-1 : 0.000329
|
|
g+2 : 0.000293
|
|
g-2 : 0.000318
|
|
g+3 : 0.000060
|
|
g-3 : 0.000319
|
|
g+4 : 0.000527
|
|
g-4 : 0.000517
|
|
|
|
3 C s : 2.589773 s : 2.589773
|
|
pz : 0.732539 p : 2.619107
|
|
px : 0.891377
|
|
py : 0.995190
|
|
dz2 : 0.084215 d : 1.116730
|
|
dxz : 0.115431
|
|
dyz : 0.226660
|
|
dx2y2 : 0.282594
|
|
dxy : 0.407831
|
|
f0 : 0.008695 f : 0.156729
|
|
f+1 : 0.006338
|
|
f-1 : 0.013405
|
|
f+2 : 0.025208
|
|
f-2 : 0.015276
|
|
f+3 : 0.059241
|
|
f-3 : 0.028566
|
|
g0 : 0.000473 g : 0.012526
|
|
g+1 : 0.000645
|
|
g-1 : 0.002567
|
|
g+2 : 0.001262
|
|
g-2 : 0.001436
|
|
g+3 : 0.000082
|
|
g-3 : 0.000939
|
|
g+4 : 0.002045
|
|
g-4 : 0.003077
|
|
|
|
4 C s : 2.566272 s : 2.566272
|
|
pz : 0.878623 p : 2.726341
|
|
px : 0.880080
|
|
py : 0.967638
|
|
dz2 : 0.068448 d : 0.725625
|
|
dxz : 0.132661
|
|
dyz : 0.091720
|
|
dx2y2 : 0.227020
|
|
dxy : 0.205776
|
|
f0 : 0.007201 f : 0.098437
|
|
f+1 : 0.007920
|
|
f-1 : 0.004928
|
|
f+2 : 0.020414
|
|
f-2 : 0.006345
|
|
f+3 : 0.029878
|
|
f-3 : 0.021751
|
|
g0 : 0.000230 g : 0.005756
|
|
g+1 : 0.000875
|
|
g-1 : 0.000441
|
|
g+2 : 0.000733
|
|
g-2 : 0.000458
|
|
g+3 : 0.000439
|
|
g-3 : 0.000237
|
|
g+4 : 0.001021
|
|
g-4 : 0.001322
|
|
|
|
5 C s : 2.558925 s : 2.558925
|
|
pz : 0.792535 p : 2.655220
|
|
px : 0.906178
|
|
py : 0.956507
|
|
dz2 : 0.079514 d : 0.930131
|
|
dxz : 0.176690
|
|
dyz : 0.128420
|
|
dx2y2 : 0.262834
|
|
dxy : 0.282673
|
|
f0 : 0.007593 f : 0.129925
|
|
f+1 : 0.010151
|
|
f-1 : 0.005862
|
|
f+2 : 0.019858
|
|
f-2 : 0.017108
|
|
f+3 : 0.048269
|
|
f-3 : 0.021084
|
|
g0 : 0.000311 g : 0.007821
|
|
g+1 : 0.001347
|
|
g-1 : 0.000747
|
|
g+2 : 0.000841
|
|
g-2 : 0.000853
|
|
g+3 : 0.000139
|
|
g-3 : 0.000505
|
|
g+4 : 0.001749
|
|
g-4 : 0.001331
|
|
|
|
6 N s : 2.708720 s : 2.708720
|
|
pz : 1.152976 p : 3.320693
|
|
px : 1.076055
|
|
py : 1.091662
|
|
dz2 : 0.036358 d : 0.459228
|
|
dxz : 0.101461
|
|
dyz : 0.041017
|
|
dx2y2 : 0.132553
|
|
dxy : 0.147838
|
|
f0 : 0.002489 f : 0.043513
|
|
f+1 : 0.002429
|
|
f-1 : 0.002879
|
|
f+2 : 0.008348
|
|
f-2 : 0.004935
|
|
f+3 : 0.006516
|
|
f-3 : 0.015915
|
|
g0 : 0.000072 g : 0.002576
|
|
g+1 : 0.000447
|
|
g-1 : 0.000260
|
|
g+2 : 0.000317
|
|
g-2 : 0.000275
|
|
g+3 : 0.000130
|
|
g-3 : 0.000110
|
|
g+4 : 0.000589
|
|
g-4 : 0.000374
|
|
|
|
7 C s : 2.595544 s : 2.595544
|
|
pz : 0.777950 p : 2.619029
|
|
px : 0.949021
|
|
py : 0.892057
|
|
dz2 : 0.060588 d : 0.739103
|
|
dxz : 0.045739
|
|
dyz : 0.161513
|
|
dx2y2 : 0.284348
|
|
dxy : 0.186915
|
|
f0 : 0.006006 f : 0.109891
|
|
f+1 : 0.006236
|
|
f-1 : 0.007579
|
|
f+2 : 0.004807
|
|
f-2 : 0.024362
|
|
f+3 : 0.026443
|
|
f-3 : 0.034459
|
|
g0 : 0.000269 g : 0.006696
|
|
g+1 : 0.000398
|
|
g-1 : 0.001348
|
|
g+2 : 0.000695
|
|
g-2 : 0.000936
|
|
g+3 : 0.000355
|
|
g-3 : 0.000130
|
|
g+4 : 0.001137
|
|
g-4 : 0.001429
|
|
|
|
8 N s : 2.915944 s : 2.915944
|
|
pz : 1.043455 p : 3.461263
|
|
px : 1.089068
|
|
py : 1.328740
|
|
dz2 : 0.033175 d : 0.354145
|
|
dxz : 0.080707
|
|
dyz : 0.025564
|
|
dx2y2 : 0.101497
|
|
dxy : 0.113202
|
|
f0 : 0.002694 f : 0.044084
|
|
f+1 : 0.002728
|
|
f-1 : 0.002158
|
|
f+2 : 0.002060
|
|
f-2 : 0.009700
|
|
f+3 : 0.013344
|
|
f-3 : 0.011400
|
|
g0 : 0.000092 g : 0.002483
|
|
g+1 : 0.000411
|
|
g-1 : 0.000135
|
|
g+2 : 0.000173
|
|
g-2 : 0.000249
|
|
g+3 : 0.000181
|
|
g-3 : 0.000139
|
|
g+4 : 0.000562
|
|
g-4 : 0.000541
|
|
|
|
9 C s : 2.535299 s : 2.535299
|
|
pz : 0.950197 p : 2.680121
|
|
px : 0.956826
|
|
py : 0.773098
|
|
dz2 : 0.069411 d : 0.447673
|
|
dxz : 0.056852
|
|
dyz : 0.116427
|
|
dx2y2 : 0.108236
|
|
dxy : 0.096747
|
|
f0 : 0.006195 f : 0.058692
|
|
f+1 : 0.005351
|
|
f-1 : 0.008330
|
|
f+2 : 0.011255
|
|
f-2 : 0.003902
|
|
f+3 : 0.010768
|
|
f-3 : 0.012891
|
|
g0 : 0.000097 g : 0.002097
|
|
g+1 : 0.000004
|
|
g-1 : 0.000451
|
|
g+2 : 0.000215
|
|
g-2 : 0.000133
|
|
g+3 : 0.000028
|
|
g-3 : 0.000322
|
|
g+4 : 0.000368
|
|
g-4 : 0.000479
|
|
|
|
10 O s : 3.267353 s : 3.267353
|
|
pz : 1.339222 p : 4.337615
|
|
px : 1.470365
|
|
py : 1.528028
|
|
dz2 : 0.015509 d : 0.146669
|
|
dxz : 0.032980
|
|
dyz : 0.007812
|
|
dx2y2 : 0.045795
|
|
dxy : 0.044573
|
|
f0 : 0.001753 f : 0.017346
|
|
f+1 : 0.001724
|
|
f-1 : 0.000663
|
|
f+2 : 0.001553
|
|
f-2 : 0.002030
|
|
f+3 : 0.005938
|
|
f-3 : 0.003684
|
|
g0 : 0.000069 g : 0.001641
|
|
g+1 : 0.000223
|
|
g-1 : 0.000050
|
|
g+2 : 0.000102
|
|
g-2 : 0.000114
|
|
g+3 : 0.000044
|
|
g-3 : 0.000212
|
|
g+4 : 0.000532
|
|
g-4 : 0.000295
|
|
|
|
11 O s : 3.279943 s : 3.279943
|
|
pz : 1.328850 p : 4.341006
|
|
px : 1.551588
|
|
py : 1.460568
|
|
dz2 : 0.015385 d : 0.147818
|
|
dxz : 0.000618
|
|
dyz : 0.036289
|
|
dx2y2 : 0.045407
|
|
dxy : 0.050119
|
|
f0 : 0.001685 f : 0.016844
|
|
f+1 : 0.000443
|
|
f-1 : 0.001879
|
|
f+2 : 0.002915
|
|
f-2 : 0.000126
|
|
f+3 : 0.006422
|
|
f-3 : 0.003373
|
|
g0 : 0.000060 g : 0.001582
|
|
g+1 : 0.000003
|
|
g-1 : 0.000252
|
|
g+2 : 0.000130
|
|
g-2 : 0.000081
|
|
g+3 : 0.000018
|
|
g-3 : 0.000198
|
|
g+4 : 0.000276
|
|
g-4 : 0.000564
|
|
|
|
12 H s : 0.762579 s : 0.762579
|
|
pz : 0.067385 p : 0.254621
|
|
px : 0.080808
|
|
py : 0.106428
|
|
dz2 : 0.004589 d : 0.061423
|
|
dxz : 0.002417
|
|
dyz : 0.020721
|
|
dx2y2 : 0.015568
|
|
dxy : 0.018128
|
|
f0 : 0.000231 f : 0.001635
|
|
f+1 : 0.000040
|
|
f-1 : 0.000187
|
|
f+2 : 0.000269
|
|
f-2 : 0.000141
|
|
f+3 : 0.000411
|
|
f-3 : 0.000357
|
|
|
|
13 C s : 2.535194 s : 2.535194
|
|
pz : 0.947425 p : 2.682343
|
|
px : 0.826229
|
|
py : 0.908688
|
|
dz2 : 0.071321 d : 0.455712
|
|
dxz : 0.143344
|
|
dyz : 0.028139
|
|
dx2y2 : 0.114468
|
|
dxy : 0.098441
|
|
f0 : 0.005979 f : 0.059040
|
|
f+1 : 0.007758
|
|
f-1 : 0.005951
|
|
f+2 : 0.004067
|
|
f-2 : 0.010836
|
|
f+3 : 0.012044
|
|
f-3 : 0.012405
|
|
g0 : 0.000099 g : 0.002092
|
|
g+1 : 0.000261
|
|
g-1 : 0.000176
|
|
g+2 : 0.000141
|
|
g-2 : 0.000215
|
|
g+3 : 0.000014
|
|
g-3 : 0.000327
|
|
g+4 : 0.000435
|
|
g-4 : 0.000426
|
|
|
|
14 H s : 0.807390 s : 0.807390
|
|
pz : 0.065667 p : 0.211768
|
|
px : 0.106970
|
|
py : 0.039130
|
|
dz2 : 0.004486 d : 0.055676
|
|
dxz : 0.019801
|
|
dyz : 0.000464
|
|
dx2y2 : 0.013702
|
|
dxy : 0.017223
|
|
f0 : 0.000218 f : 0.001601
|
|
f+1 : 0.000167
|
|
f-1 : 0.000031
|
|
f+2 : 0.000369
|
|
f-2 : 0.000034
|
|
f+3 : 0.000329
|
|
f-3 : 0.000452
|
|
|
|
15 H s : 0.775016 s : 0.775016
|
|
pz : 0.098882 p : 0.224552
|
|
px : 0.075912
|
|
py : 0.049757
|
|
dz2 : 0.019821 d : 0.059027
|
|
dxz : 0.014638
|
|
dyz : 0.012361
|
|
dx2y2 : 0.007121
|
|
dxy : 0.005086
|
|
f0 : 0.000493 f : 0.001602
|
|
f+1 : 0.000258
|
|
f-1 : 0.000221
|
|
f+2 : 0.000305
|
|
f-2 : 0.000225
|
|
f+3 : 0.000068
|
|
f-3 : 0.000032
|
|
|
|
16 H s : 0.767838 s : 0.767838
|
|
pz : 0.067003 p : 0.239400
|
|
px : 0.114682
|
|
py : 0.057714
|
|
dz2 : 0.004448 d : 0.060099
|
|
dxz : 0.020504
|
|
dyz : 0.002836
|
|
dx2y2 : 0.016529
|
|
dxy : 0.015782
|
|
f0 : 0.000232 f : 0.001629
|
|
f+1 : 0.000156
|
|
f-1 : 0.000065
|
|
f+2 : 0.000239
|
|
f-2 : 0.000175
|
|
f+3 : 0.000478
|
|
f-3 : 0.000284
|
|
|
|
17 H s : 0.775101 s : 0.775101
|
|
pz : 0.093218 p : 0.224403
|
|
px : 0.080466
|
|
py : 0.050719
|
|
dz2 : 0.019773 d : 0.059000
|
|
dxz : 0.012423
|
|
dyz : 0.010494
|
|
dx2y2 : 0.009410
|
|
dxy : 0.006900
|
|
f0 : 0.000417 f : 0.001601
|
|
f+1 : 0.000255
|
|
f-1 : 0.000169
|
|
f+2 : 0.000319
|
|
f-2 : 0.000260
|
|
f+3 : 0.000121
|
|
f-3 : 0.000060
|
|
|
|
18 H s : 0.775733 s : 0.775733
|
|
pz : 0.099039 p : 0.225736
|
|
px : 0.063192
|
|
py : 0.063505
|
|
dz2 : 0.019887 d : 0.059333
|
|
dxz : 0.013707
|
|
dyz : 0.013666
|
|
dx2y2 : 0.005691
|
|
dxy : 0.006382
|
|
f0 : 0.000499 f : 0.001610
|
|
f+1 : 0.000310
|
|
f-1 : 0.000177
|
|
f+2 : 0.000247
|
|
f-2 : 0.000280
|
|
f+3 : 0.000057
|
|
f-3 : 0.000039
|
|
|
|
19 H s : 0.775617 s : 0.775617
|
|
pz : 0.092759 p : 0.226014
|
|
px : 0.068654
|
|
py : 0.064601
|
|
dz2 : 0.019737 d : 0.059386
|
|
dxz : 0.012076
|
|
dyz : 0.010741
|
|
dx2y2 : 0.007947
|
|
dxy : 0.008885
|
|
f0 : 0.000409 f : 0.001611
|
|
f+1 : 0.000325
|
|
f-1 : 0.000099
|
|
f+2 : 0.000285
|
|
f-2 : 0.000302
|
|
f+3 : 0.000112
|
|
f-3 : 0.000079
|
|
|
|
20 H s : 0.702919 s : 0.702919
|
|
pz : 0.104909 p : 0.318655
|
|
px : 0.076385
|
|
py : 0.137361
|
|
dz2 : 0.008079 d : 0.108551
|
|
dxz : 0.007317
|
|
dyz : 0.035426
|
|
dx2y2 : 0.029485
|
|
dxy : 0.028244
|
|
f0 : 0.000739 f : 0.004911
|
|
f+1 : 0.000170
|
|
f-1 : 0.000452
|
|
f+2 : 0.000544
|
|
f-2 : 0.000721
|
|
f+3 : 0.000920
|
|
f-3 : 0.001364
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 N 7.2479 7.0000 -0.2479 3.2811 3.2811 -0.0000
|
|
1 C 5.4662 6.0000 0.5338 4.0031 4.0031 -0.0000
|
|
2 N 7.2025 7.0000 -0.2025 3.2669 3.2669 -0.0000
|
|
3 C 5.5739 6.0000 0.4261 4.0456 4.0456 0.0000
|
|
4 C 5.9830 6.0000 0.0170 3.7235 3.7235 -0.0000
|
|
5 C 5.7865 6.0000 0.2135 3.9725 3.9725 -0.0000
|
|
6 N 7.1846 7.0000 -0.1846 3.4063 3.4063 -0.0000
|
|
7 C 5.9255 6.0000 0.0745 4.0634 4.0634 -0.0000
|
|
8 N 7.3706 7.0000 -0.3706 3.0302 3.0302 -0.0000
|
|
9 C 6.2193 6.0000 -0.2193 3.8851 3.8851 0.0000
|
|
10 O 8.4488 8.0000 -0.4488 2.0350 2.0350 -0.0000
|
|
11 O 8.4860 8.0000 -0.4860 2.0173 2.0173 -0.0000
|
|
12 H 0.8789 1.0000 0.1211 1.0191 1.0191 -0.0000
|
|
13 C 6.2393 6.0000 -0.2393 3.8913 3.8913 0.0000
|
|
14 H 0.8701 1.0000 0.1299 1.0177 1.0177 -0.0000
|
|
15 H 0.8723 1.0000 0.1277 1.0011 1.0011 -0.0000
|
|
16 H 0.8825 1.0000 0.1175 1.0136 1.0136 0.0000
|
|
17 H 0.8730 1.0000 0.1270 1.0013 1.0013 0.0000
|
|
18 H 0.8702 1.0000 0.1298 0.9981 0.9981 -0.0000
|
|
19 H 0.8691 1.0000 0.1309 0.9975 0.9975 -0.0000
|
|
20 H 0.7497 1.0000 0.2503 0.9911 0.9911 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-N , 1-C ) : 1.0797 B( 0-N , 3-C ) : 1.0978 B( 0-N , 13-C ) : 0.9544
|
|
B( 1-C , 2-N ) : 1.0861 B( 1-C , 10-O ) : 1.7898 B( 2-N , 5-C ) : 1.1383
|
|
B( 2-N , 9-C ) : 0.9459 B( 3-C , 4-C ) : 1.1208 B( 3-C , 11-O ) : 1.7649
|
|
B( 4-C , 5-C ) : 1.3967 B( 4-C , 6-N ) : 1.0925 B( 5-C , 8-N ) : 1.2918
|
|
B( 6-N , 7-C ) : 1.3127 B( 6-N , 20-H ) : 0.9276 B( 7-C , 8-N ) : 1.5446
|
|
B( 7-C , 14-H ) : 0.9693 B( 9-C , 15-H ) : 0.9641 B( 9-C , 16-H ) : 0.9695
|
|
B( 9-C , 17-H ) : 0.9643 B( 12-H , 13-C ) : 0.9700 B( 13-C , 18-H ) : 0.9618
|
|
B( 13-C , 19-H ) : 0.9612
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 22 min 4 sec
|
|
|
|
Total time .... 1324.917 sec
|
|
Sum of individual times .... 1259.040 sec ( 95.0%)
|
|
|
|
SCF preparation .... 0.515 sec ( 0.0%)
|
|
Fock matrix formation .... 1218.138 sec ( 91.9%)
|
|
Startup .... 0.429 sec ( 0.0% of F)
|
|
Split-RI-J .... 1056.545 sec ( 86.7% of F)
|
|
XC integration .... 219.853 sec ( 18.0% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 28.784 sec ( 13.1% of XC)
|
|
Density eval. .... 76.228 sec ( 34.7% of XC)
|
|
XC-Functional eval. .... 1.198 sec ( 0.5% of XC)
|
|
XC-Potential eval. .... 111.743 sec ( 50.8% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 2.688 sec ( 0.2%)
|
|
Total Energy calculation .... 0.730 sec ( 0.1%)
|
|
Population analysis .... 1.158 sec ( 0.1%)
|
|
Orbital Transformation .... 3.786 sec ( 0.3%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 17.105 sec ( 1.3%)
|
|
SOSCF solution .... 14.919 sec ( 1.1%)
|
|
Finished LeanSCF after 1325.1 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 777.2 MB
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 21
|
|
Number of basis functions ... 1449
|
|
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 ( 8 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 8 nuclei)
|
|
Geometric perturbations ... NO ( 21 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( 0.4234, -0.2956, -0.0460)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec)
|
|
Calculating integrals ... Nucleus-Orbit integrals done ( 9.6 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 5.3 sec)
|
|
|
|
Property integrals calculated in 15.4 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 401.8 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -640.634654579719
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 21
|
|
Number of basis functions ... 1449
|
|
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 ... 0.423387 -0.295569 -0.046007
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 63 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 15 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 15
|
|
Total number of triplet perturbations ... 35
|
|
Total number of SOC perturbations ... 0
|
|
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 1449
|
|
Dimension of the CPSCF-problem ... 65894
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 15
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 3.0927e-17 ( 2.2 sec 15/ 15 done)
|
|
|
|
CP-SCF equations solved in 2.2 sec
|
|
Response densities calculated in 1.2 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 1449
|
|
Dimension of the CPSCF-problem ... 65894
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 35
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 6.5549e-01 ( 150.7 sec 0/ 35 done)
|
|
ITERATION 1: ||err||_max = 6.1722e-02 ( 152.8 sec 0/ 35 done)
|
|
ITERATION 2: ||err||_max = 1.2876e-02 ( 155.2 sec 0/ 35 done)
|
|
ITERATION 3: ||err||_max = 1.1369e-03 ( 151.3 sec 22/ 35 done)
|
|
ITERATION 4: ||err||_max = 1.7288e-04 ( 46.9 sec 34/ 35 done)
|
|
ITERATION 5: ||err||_max = 1.7252e-05 ( 3.7 sec 35/ 35 done)
|
|
|
|
CP-SCF equations solved in 660.8 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 1484.3 MB
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 21
|
|
Number of basis functions ... 1449
|
|
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 ... 0.423387 -0.295569 -0.046007
|
|
|
|
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 ( 8 nuclei, 10 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 : -640.6346545797186991 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -4.291496499 2.597490166 0.321165886
|
|
Nuclear contribution : 2.965785338 -2.679143973 -0.237934473
|
|
-----------------------------------------
|
|
Total Dipole Moment : -1.325711161 -0.081653806 0.083231412
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.330828649
|
|
Magnitude (Debye) : 3.382697599
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.039132 0.029323 0.016871
|
|
Rotational constants in MHz : 1173.134327 879.083532 505.767867
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 1.326331 0.109315 -0.000098
|
|
x,y,z [Debye]: 3.371267 0.277856 -0.000250
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.5 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 10
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 10
|
|
Number of nuclear pairs to calculate PSO terms: 10
|
|
Number of nuclear pairs to calculate FC terms: 10
|
|
Number of nuclear pairs to calculate SD terms: 10
|
|
Number of nuclear pairs to calculate SD/FC terms: 10
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 6.3 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 1.4 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 2.4 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8180
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.7020 -7.8804 -1.9085
|
|
-2.2572 -0.2618 1.8856
|
|
-3.3255 10.7839 -2.3781
|
|
Paramagnetic contribution to J (Hz):
|
|
3.2429 6.5527 0.8579
|
|
1.4160 1.1480 -1.0038
|
|
2.2879 -9.3653 2.4782
|
|
Fermi-contact contribution to J (Hz):
|
|
-11.8519 0.0000 0.0000
|
|
0.0000 -11.8519 0.0000
|
|
0.0000 0.0000 -11.8519
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0187 -0.3106 -0.2037
|
|
0.1667 0.6725 -0.7464
|
|
-0.5221 0.2964 0.5291
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
2.9236 0.9002 2.4670
|
|
0.9002 -1.6786 1.2453
|
|
2.4670 1.2453 -1.2458
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-9.3687 -0.7381 1.2128
|
|
0.2257 -11.9719 1.3808
|
|
0.9074 2.9602 -12.4685
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,18](DSO) -6.049 7.809 -8.102 iso= -2.114
|
|
J[12,18](PSO) 4.779 -5.343 7.434 iso= 2.290
|
|
J[12,18](FC) -11.852 -11.852 -11.852 iso= -11.852
|
|
J[12,18](SD) -0.195 0.547 0.868 iso= 0.407
|
|
J[12,18](SD/FC) 4.363 -1.438 -2.926 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,18](Total) -8.954 -10.277 -14.578 iso= -11.270
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8188
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.0605 -9.2883 1.4952
|
|
-2.6492 0.3633 -1.4003
|
|
3.2339 -9.4995 -3.6635
|
|
Paramagnetic contribution to J (Hz):
|
|
2.8685 7.7384 -0.4937
|
|
1.6522 0.6343 0.6951
|
|
-2.2172 8.3228 3.3838
|
|
Fermi-contact contribution to J (Hz):
|
|
-11.7806 0.0000 0.0000
|
|
0.0000 -11.7806 0.0000
|
|
0.0000 0.0000 -11.7806
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1185 -0.3572 0.2386
|
|
0.2343 0.6453 0.7323
|
|
0.5883 -0.2474 0.4504
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
2.2249 0.8718 -2.8827
|
|
0.8718 -1.5376 -1.3991
|
|
-2.8827 -1.3991 -0.6870
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-9.6292 -1.0353 -1.6426
|
|
0.1092 -11.6753 -1.3721
|
|
-1.2776 -2.8232 -12.2968
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,19](DSO) -6.058 7.801 -8.105 iso= -2.120
|
|
J[12,19](PSO) 4.788 -5.338 7.437 iso= 2.296
|
|
J[12,19](FC) -11.781 -11.781 -11.781 iso= -11.781
|
|
J[12,19](SD) -0.196 0.544 0.866 iso= 0.405
|
|
J[12,19](SD/FC) 4.366 -1.435 -2.930 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,19](Total) -8.881 -10.208 -14.512 iso= -11.200
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5106
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0738 0.1394 -0.0468
|
|
-2.6854 -0.4803 0.1825
|
|
-0.1134 0.0011 -0.8267
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1627 -0.2596 0.0349
|
|
2.5775 0.4869 -0.1742
|
|
0.1019 0.0080 0.7773
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0037 0.0000 0.0000
|
|
0.0000 0.0037 0.0000
|
|
0.0000 0.0000 0.0037
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0078 -0.0086 0.0004
|
|
0.0054 -0.0091 -0.0009
|
|
0.0006 -0.0000 0.0156
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0225 0.0027 -0.0003
|
|
0.0027 -0.0406 -0.0015
|
|
-0.0003 -0.0015 0.0180
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.1230 -0.1261 -0.0117
|
|
-0.0998 -0.0395 0.0059
|
|
-0.0112 0.0075 -0.0120
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,16](DSO) -0.834 -1.550 1.003 iso= -0.460
|
|
J[14,16](PSO) 0.784 1.476 -0.833 iso= 0.476
|
|
J[14,16](FC) 0.004 0.004 0.004 iso= 0.004
|
|
J[14,16](SD) 0.016 -0.005 0.003 iso= 0.005
|
|
J[14,16](SD/FC) 0.018 -0.016 -0.002 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,16](Total) -0.013 -0.091 0.175 iso= 0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5879
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-3.0542 -0.6821 0.0417
|
|
7.6634 2.2514 -0.4078
|
|
0.2106 0.1338 -2.2066
|
|
Paramagnetic contribution to J (Hz):
|
|
2.6509 1.6340 -0.0195
|
|
-7.1052 -1.9141 0.3856
|
|
-0.1961 -0.1816 1.8486
|
|
Fermi-contact contribution to J (Hz):
|
|
1.1644 0.0000 0.0000
|
|
0.0000 1.1644 0.0000
|
|
0.0000 0.0000 1.1644
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0654 -0.2770 -0.0127
|
|
0.2568 0.0092 -0.0156
|
|
-0.0018 0.0190 -0.0417
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0069 -0.3000 0.0252
|
|
-0.3000 -0.5004 -0.0006
|
|
0.0252 -0.0006 0.4935
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.8335 0.3750 0.0347
|
|
0.5150 1.0106 -0.0384
|
|
0.0379 -0.0294 1.2583
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,20](DSO) -4.199 -2.196 3.385 iso= -1.003
|
|
J[14,20](PSO) 3.370 1.840 -2.624 iso= 0.862
|
|
J[14,20](FC) 1.164 1.164 1.164 iso= 1.164
|
|
J[14,20](SD) 0.051 -0.042 0.024 iso= 0.011
|
|
J[14,20](SD/FC) 0.081 0.495 -0.576 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,20](Total) 0.467 1.261 1.375 iso= 1.034
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8151
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.3302 -2.5746 -10.5319
|
|
3.1277 -7.4380 -3.9003
|
|
-2.7058 0.4231 -2.4263
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.9158 2.6714 8.7591
|
|
-2.5212 6.4423 3.8646
|
|
1.3503 -0.1098 2.5251
|
|
Fermi-contact contribution to J (Hz):
|
|
-12.1368 0.0000 0.0000
|
|
0.0000 -12.1368 0.0000
|
|
0.0000 0.0000 -12.1368
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.4979 0.0626 -0.5533
|
|
0.5425 0.2101 0.2416
|
|
0.4406 0.6274 0.5182
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.8439 -2.0022 0.5900
|
|
-2.0022 1.9958 -2.7660
|
|
0.5900 -2.7660 -1.1523
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.0684 -1.8427 -1.7361
|
|
-0.8531 -10.9266 -2.5601
|
|
-0.3249 -1.8252 -12.6721
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,16](DSO) -6.091 7.670 -8.113 iso= -2.178
|
|
J[15,16](PSO) 4.822 -5.226 7.455 iso= 2.351
|
|
J[15,16](FC) -12.137 -12.137 -12.137 iso= -12.137
|
|
J[15,16](SD) -0.201 0.557 0.871 iso= 0.409
|
|
J[15,16](SD/FC) 4.385 -1.462 -2.923 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,16](Total) -9.221 -10.598 -14.848 iso= -11.556
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 17
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7903
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-7.0985 1.2429 5.1912
|
|
1.0439 -7.1098 -3.6192
|
|
-3.3161 2.8280 8.2550
|
|
Paramagnetic contribution to J (Hz):
|
|
6.1619 -1.5523 -4.8019
|
|
-1.3758 6.0066 3.2998
|
|
3.3328 -2.6297 -5.6597
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.9203 0.0000 0.0000
|
|
0.0000 -13.9203 0.0000
|
|
0.0000 0.0000 -13.9203
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.5991 -0.5019 0.4144
|
|
-0.5078 0.1189 -0.1853
|
|
-0.4269 0.2212 0.6773
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.2678 2.8027 0.0506
|
|
2.8027 2.6770 -0.0770
|
|
0.0506 -0.0770 -1.4094
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-15.5255 1.9913 0.8542
|
|
1.9630 -12.2275 -0.5816
|
|
-0.3596 0.3426 -12.0571
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,17](DSO) -6.228 8.307 -8.032 iso= -1.984
|
|
J[15,17](PSO) 4.908 -5.701 7.301 iso= 2.170
|
|
J[15,17](FC) -13.920 -13.920 -13.920 iso= -13.920
|
|
J[15,17](SD) -0.183 0.677 0.901 iso= 0.465
|
|
J[15,17](SD/FC) 4.121 -1.406 -2.715 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,17](Total) -11.302 -12.043 -16.465 iso= -13.270
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9805
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.5854 1.4731 0.6591
|
|
-0.0140 0.6033 0.8576
|
|
-0.2528 -1.0945 -0.8304
|
|
Paramagnetic contribution to J (Hz):
|
|
0.5601 -1.4114 -0.6538
|
|
0.0686 -0.5336 -0.8646
|
|
0.2613 1.0924 0.7677
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0406 0.0000 0.0000
|
|
0.0000 -0.0406 0.0000
|
|
0.0000 0.0000 -0.0406
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0039 -0.0009 -0.0011
|
|
-0.0013 0.0027 0.0003
|
|
-0.0013 0.0008 0.0015
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0054 0.0057 0.0064
|
|
0.0057 0.0018 -0.0013
|
|
0.0064 -0.0013 0.0037
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0674 0.0666 0.0106
|
|
0.0590 0.0336 -0.0081
|
|
0.0136 -0.0026 -0.0981
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,18](DSO) 0.866 -0.563 -1.115 iso= -0.271
|
|
J[15,18](PSO) -0.776 0.521 1.049 iso= 0.265
|
|
J[15,18](FC) -0.041 -0.041 -0.041 iso= -0.041
|
|
J[15,18](SD) 0.002 0.002 0.004 iso= 0.003
|
|
J[15,18](SD/FC) 0.006 0.003 -0.009 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,18](Total) 0.057 -0.078 -0.111 iso= -0.044
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 16 NUCLEUS B = H 17
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8146
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
4.8114 3.4555 1.9945
|
|
-3.0448 -7.5700 -0.2760
|
|
9.5654 3.3222 -3.7616
|
|
Paramagnetic contribution to J (Hz):
|
|
-3.0445 -2.9060 -0.8115
|
|
3.0304 6.5884 -0.0805
|
|
-7.9893 -3.3941 3.4945
|
|
Fermi-contact contribution to J (Hz):
|
|
-12.1615 0.0000 0.0000
|
|
0.0000 -12.1615 0.0000
|
|
0.0000 0.0000 -12.1615
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.5143 0.5269 -0.4187
|
|
-0.0348 0.2479 -0.6399
|
|
0.5517 -0.3178 0.4653
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.9937 -1.6237 -0.6655
|
|
-1.6237 1.7518 3.1008
|
|
-0.6655 3.1008 -0.7592
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-10.8740 -0.5473 0.0988
|
|
-1.6728 -11.1433 2.1045
|
|
1.4623 2.7111 -12.7225
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[16,17](DSO) -6.100 7.770 -8.189 iso= -2.173
|
|
J[16,17](PSO) 4.828 -5.302 7.512 iso= 2.346
|
|
J[16,17](FC) -12.161 -12.161 -12.161 iso= -12.161
|
|
J[16,17](SD) -0.202 0.557 0.873 iso= 0.409
|
|
J[16,17](SD/FC) 4.385 -1.476 -2.910 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[16,17](Total) -9.250 -10.614 -14.876 iso= -11.580
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 17 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9754
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.6259 1.6362 -0.6252
|
|
-0.1245 0.5911 -0.7944
|
|
0.2277 0.9526 -0.7673
|
|
Paramagnetic contribution to J (Hz):
|
|
0.5988 -1.5736 0.6180
|
|
0.1806 -0.5218 0.7998
|
|
-0.2384 -0.9529 0.7067
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0406 0.0000 0.0000
|
|
0.0000 -0.0406 0.0000
|
|
0.0000 0.0000 -0.0406
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0042 -0.0011 0.0007
|
|
-0.0014 0.0027 0.0000
|
|
0.0010 -0.0007 0.0012
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0068 0.0064 -0.0051
|
|
0.0064 0.0017 -0.0002
|
|
-0.0051 -0.0002 0.0051
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0703 0.0678 -0.0117
|
|
0.0611 0.0331 0.0052
|
|
-0.0149 -0.0012 -0.0950
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[17,19](DSO) 0.867 -0.558 -1.111 iso= -0.267
|
|
J[17,19](PSO) -0.777 0.516 1.045 iso= 0.261
|
|
J[17,19](FC) -0.041 -0.041 -0.041 iso= -0.041
|
|
J[17,19](SD) 0.002 0.002 0.004 iso= 0.003
|
|
J[17,19](SD/FC) 0.006 0.003 -0.009 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[17,19](Total) 0.057 -0.078 -0.111 iso= -0.044
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 18 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7886
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-8.1095 0.2499 6.2454
|
|
0.3509 -6.0031 -1.8003
|
|
-4.0810 0.9834 8.3569
|
|
Paramagnetic contribution to J (Hz):
|
|
7.4102 -0.4331 -5.7072
|
|
-0.5149 4.6972 1.7143
|
|
3.9635 -1.0887 -5.7493
|
|
Fermi-contact contribution to J (Hz):
|
|
-14.6414 0.0000 0.0000
|
|
0.0000 -14.6414 0.0000
|
|
0.0000 0.0000 -14.6414
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.7716 -0.3665 0.4004
|
|
-0.3711 -0.0726 -0.2098
|
|
-0.4328 0.2168 0.6763
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.4523 2.5959 0.0722
|
|
2.5959 2.9105 -0.0498
|
|
0.0722 -0.0498 -1.4596
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-16.0214 2.0462 1.0108
|
|
2.0608 -13.1094 -0.3457
|
|
-0.4781 0.0617 -12.8170
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[18,19](DSO) -6.201 8.427 -7.982 iso= -1.919
|
|
J[18,19](PSO) 4.881 -5.805 7.282 iso= 2.119
|
|
J[18,19](FC) -14.641 -14.641 -14.641 iso= -14.641
|
|
J[18,19](SD) -0.196 0.675 0.896 iso= 0.458
|
|
J[18,19](SD/FC) 4.109 -1.454 -2.656 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[18,19](Total) -12.048 -12.798 -17.101 iso= -13.983
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
12 H 14 H 15 H 16 H 17 H 18 H
|
|
12 H 0.000 0.000 0.000 0.000 0.000 -11.270
|
|
14 H 0.000 0.000 0.000 0.024 0.000 0.000
|
|
15 H 0.000 0.000 0.000 -11.556 -13.270 -0.044
|
|
16 H 0.000 0.024 -11.556 0.000 -11.580 0.000
|
|
17 H 0.000 0.000 -13.270 -11.580 0.000 0.000
|
|
18 H -11.270 0.000 -0.044 0.000 0.000 0.000
|
|
19 H -11.200 0.000 0.000 0.000 -0.044 -13.983
|
|
20 H 0.000 1.034 0.000 0.000 0.000 0.000
|
|
19 H 20 H
|
|
12 H -11.200 0.000
|
|
14 H 0.000 1.034
|
|
15 H 0.000 0.000
|
|
16 H 0.000 0.000
|
|
17 H -0.044 0.000
|
|
18 H -13.983 0.000
|
|
19 H 0.000 0.000
|
|
20 H 0.000 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 10.2 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 407.5 MB
|
|
|
|
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SUGGESTED CITATIONS FOR THIS RUN
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Below you find a list of papers that are relevant to this ORCA run
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We neither can nor want to force you to cite these papers, but we appreciate if you do
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You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
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The only thing we kindly ask in return is that you cite our papers,
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We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
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Please note that relegating all ORCA citations to the supporting information does *not* help us.
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SI sections are not indexed - citations you put there will not count into any citation statistics
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But we need these citations in order to attract the funding resources that allow us to do what we are doing
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Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
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In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
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You can import this file easily into all common literature databanks and citation aid programs
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It goes without saying that in many instances, there are alternative algorithms to achieve similar
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results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
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ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
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fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
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that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
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meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
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own literature research and citing the relevant literature in a scientifically appropriate manner.
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List of essential papers. We consider these as the minimum necessary citations
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1. Neese, F.
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Software update: the ORCA program system, version 6.0
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WIRES Comput. Molec. Sci. 2025 15(1), e70019
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doi.org/10.1002/wcms.70019
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List of papers to cite with high priority. The work reported in these papers was absolutely
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necessary for this run to complete.
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Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
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Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
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Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
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1. Neese, F.
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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
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J. Comp. Chem. 2003 24(14), 1740-1747
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doi.org/10.1002/jcc.10318
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2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
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Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
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Angew. Chem., Int. Ed. 2017 56 , 14763-14769
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doi.org/10.1002/anie.201708266
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3. Stoychev, G.L.; Auer, A.A.; Neese, F.
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Automatic Generation of Auxiliary Basis Sets
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J. Theo. Comp. Chem. 2017 13 , 554-562
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doi.org/10.1021/acs.jctc.6b01041
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4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
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J. Chem. Theory Comput. 2018 14(2), 619-637
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doi.org/10.1021/acs.jctc.7b01006
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5. Neese, F.
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The SHARK Integral Generation and Digestion System
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J. Comp. Chem. 2022 44(3), 381
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doi.org/10.1002/jcc.26942
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List of suggested additional citations. These are papers that are important in the 'surrounding' of
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of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
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1. Neese, F.
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The ORCA program system
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WIRES Comput. Molec. Sci. 2012 2(1), 73-78
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doi.org/10.1002/wcms.81
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2. Neese, F.
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Software update: the ORCA program system, version 4.0
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WIRES Comput. Molec. Sci. 2018 8(1), 1-6
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doi.org/10.1002/wcms.1327
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3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
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The ORCA quantum chemistry program package
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J. Chem. Phys. 2020 152(22), 224108
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doi.org/10.1063/5.0004608
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4. Neese, F.
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Software update: The ORCA program system—Version 5.0
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WIRES Comput. Molec. Sci. 2022 12(1), e1606
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doi.org/10.1002/wcms.1606
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List of optional additional citations
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1. Neese, F.
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Approximate second-order SCF convergence for spin unrestricted wavefunctions
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Chem. Phys. Lett. 2000 325(1-3), 93-98
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doi.org/10.1016/s0009-2614(00)00662-x
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Timings for individual modules:
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Sum of individual times ... 2077.909 sec (= 34.632 min)
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Startup calculation ... 33.239 sec (= 0.554 min) 1.6 %
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SCF iterations ... 1341.830 sec (= 22.364 min) 64.6 %
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Property integrals ... 17.507 sec (= 0.292 min) 0.8 %
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SCF Response ... 672.341 sec (= 11.206 min) 32.4 %
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Property calculations ... 12.991 sec (= 0.217 min) 0.6 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 34 minutes 38 seconds 388 msec
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