450 lines
24 KiB
Plaintext
450 lines
24 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: Tue Jul 14 14:11:41 2026
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* Host name: kseng-Akoya-P5320-E-MD8875-2431
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* Process ID: 74355
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* Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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Information: The global flag for NMR shieldings has been found
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==>> will calculate the shieldings for all atoms in the system
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcSseg-3
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F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
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----- AuxJ basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxC basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxJK basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxX basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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================================================================================
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WARNINGS
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Please study these warnings very carefully!
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================================================================================
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NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
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=> Setting %eprnmr tau = Dobson
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_nmr.inp
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| 1> !TPSS pcSseg-3 autoaux tightscf NMR
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| 2>
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| 3> %PAL NPROCS 4 END
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| 4>
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| 5> *xyzfile 0 1 orca_opt.xyz
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| 6>
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| 7> ****END OF INPUT****
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================================================================================
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****************************
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* Single Point Calculation *
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****************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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O -2.910521 -0.398302 -0.222661
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C -1.515776 -0.342989 -0.146898
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C -0.739792 -1.466805 0.064326
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C 0.636372 -1.412144 0.139075
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C 1.265810 -0.169243 -0.005078
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C 2.737569 -0.072590 0.069265
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O 3.295908 1.064668 -0.063716
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C 0.521664 0.974759 -0.217344
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C -0.870747 0.877494 -0.286829
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O -1.605308 2.040474 -0.501300
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H -3.497447 0.008311 0.508838
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H -1.245858 -2.434069 0.175530
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H 1.217554 -2.319543 0.306898
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H 3.302301 -0.980895 0.236245
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H 1.035396 1.923210 -0.325342
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H -1.627126 2.707665 0.268992
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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 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768
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1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597
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2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559
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3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814
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4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596
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5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892
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6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406
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7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721
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8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028
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9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320
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10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564
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11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704
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12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953
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13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438
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14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807
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15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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O 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.397895981525 0.00000000 0.00000000
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C 2 1 0 1.381929501924 122.43634027 0.00000000
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C 3 2 1 1.379276111886 122.43282537 180.00037706
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C 4 3 2 1.400633849032 118.55294794 0.00000000
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C 5 4 3 1.476801692218 120.05007434 180.00023801
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O 6 5 4 1.273884666619 119.33879537 179.99885873
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C 5 4 3 1.381141086231 120.57795895 0.00000000
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C 2 1 3 1.387523639039 119.54910475 180.00029236
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O 9 2 1 1.392156655324 120.33519891 0.00000000
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H 1 2 3 1.022206949813 121.22210827 110.98624209
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H 3 2 1 1.097300675142 118.25336093 0.00000000
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H 4 3 2 1.090554914552 120.46993472 179.99980482
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H 6 5 4 1.082507517410 118.21342175 0.00000000
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H 8 5 4 1.084040329152 118.99122508 180.00027963
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H 10 9 2 1.019298592596 116.21098261 110.13256367
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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O 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.641640568791 0.00000000 0.00000000
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C 2 1 0 2.611468295023 122.43634027 0.00000000
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C 3 2 1 2.606454114523 122.43282537 180.00037706
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C 4 3 2 2.646814388570 118.55294794 0.00000000
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C 5 4 3 2.790750752404 120.05007434 180.00023801
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O 6 5 4 2.407293146111 119.33879537 179.99885873
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C 5 4 3 2.609978405284 120.57795895 0.00000000
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C 2 1 3 2.622039682125 119.54910475 180.00029236
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O 9 2 1 2.630794814078 120.33519891 0.00000000
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H 1 2 3 1.931691187338 121.22210827 110.98624209
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H 3 2 1 2.073597762586 118.25336093 0.00000000
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H 4 3 2 2.060850122506 120.46993472 179.99980482
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H 6 5 4 2.045642745816 118.21342175 0.00000000
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H 8 5 4 2.048539340224 118.99122508 180.00027963
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H 10 9 2 1.926195188699 116.21098261 110.13256367
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
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Atom 0O basis set group => 1
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Atom 1C basis set group => 2
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Atom 2C basis set group => 2
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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 6O basis set group => 1
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Atom 7C basis set group => 2
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Atom 8C basis set group => 2
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Atom 9O basis set group => 1
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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Atom 15H basis set group => 3
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0O basis set group => 1
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Atom 1C basis set group => 2
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Atom 2C basis set group => 2
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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 6O basis set group => 1
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Atom 7C basis set group => 2
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Atom 8C basis set group => 2
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Atom 9O basis set group => 1
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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Atom 15H basis set group => 3
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---------------------------------
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AUXILIARY/C BASIS SET INFORMATION
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---------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0O basis set group => 1
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Atom 1C basis set group => 2
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Atom 2C basis set group => 2
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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 6O basis set group => 1
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Atom 7C basis set group => 2
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Atom 8C basis set group => 2
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Atom 9O basis set group => 1
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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Atom 15H basis set group => 3
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----------------------------------
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AUXILIARY/JK BASIS SET INFORMATION
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----------------------------------
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There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
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Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6O basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6O basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
|
|
ORCA finished by error termination in Startup
|
|
Calling Command: mpirun -np 4 /home/kseng/orca_6_1_1/orca_startup_mpi orca_nmr.int.tmp orca_nmr
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|
[file orca_tools/qcmsg.cpp, line 394]:
|
|
.... aborting the run
|
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|