2478 lines
100 KiB
Plaintext
2478 lines
100 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 Apr 14 12:12:16 2026
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* Host name: kseng-Akoya-P5320-E-MD8875-2431
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* Process ID: 30721
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* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine
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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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WARNING: Old DensityContainer found on disk!
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Will remove this file -
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If you want to keep old densities, please start your calculation with a different basename.
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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> *xyzfile 0 1 orca_opt.xyz
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| 4>
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| 5> ****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 1.505777 0.619423 -0.145919
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C 1.704646 -0.754115 -0.378771
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N 0.533913 -1.514399 -0.311838
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C 0.320718 1.342814 0.139977
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C -0.801346 0.431476 0.176346
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C -0.687989 -0.942091 -0.043179
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N -2.147342 0.633908 0.409602
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C -2.750368 -0.587953 0.320747
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N -1.891594 -1.571856 0.046149
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H -3.830493 -0.718699 0.464806
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O 2.801666 -1.233915 -0.617028
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O 0.316348 2.556327 0.319089
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H -2.577580 1.538471 0.608057
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H 0.621887 -2.518562 -0.475769
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H 2.362966 1.177641 -0.194034
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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 2.845506 1.170540 -0.275747
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1 C 6.0000 0 12.011 3.221314 -1.425071 -0.715773
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2 N 7.0000 0 14.007 1.008949 -2.861799 -0.589288
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3 C 6.0000 0 12.011 0.606069 2.537551 0.264518
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4 C 6.0000 0 12.011 -1.514324 0.815371 0.333246
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5 C 6.0000 0 12.011 -1.300111 -1.780294 -0.081596
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6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036
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7 C 6.0000 0 12.011 -5.197442 -1.111070 0.606124
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8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209
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9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356
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10 O 8.0000 0 15.999 5.294381 -2.331761 -1.166014
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11 O 8.0000 0 15.999 0.597811 4.830758 0.602991
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12 H 1.0000 0 1.008 -4.870920 2.907289 1.149061
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13 H 1.0000 0 1.008 1.175196 -4.759392 -0.899073
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14 H 1.0000 0 1.008 4.465359 2.225419 -0.366671
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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 1.407258174788 0.00000000 0.00000000
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N 2 1 0 1.397543396261 113.87059979 0.00000000
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C 1 2 3 1.417531620521 130.51161998 359.90079431
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C 4 1 2 1.445990067221 109.40039245 0.05570485
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C 3 2 1 1.375775636777 121.80720145 0.12028441
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N 5 4 1 1.380975129456 131.92752835 180.03105500
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C 7 5 4 1.365459582347 106.75504633 179.94622924
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N 8 7 5 1.334526866754 112.88808346 0.00000000
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H 8 7 5 1.097505137857 122.18774420 179.99585614
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O 2 1 3 1.220830585482 122.87929939 180.01002172
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O 4 1 2 1.226667846898 122.49813237 180.03898896
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H 7 5 4 1.021138259316 124.98331827 359.93457441
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H 3 2 1 1.021252235251 117.06883108 179.84739254
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H 1 2 3 1.024058284704 113.95246747 179.96027555
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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 2.659332550072 0.00000000 0.00000000
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N 2 1 0 2.640974279204 113.87059979 0.00000000
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C 1 2 3 2.678746548959 130.51161998 359.90079431
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C 4 1 2 2.732525219418 109.40039245 0.05570485
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C 3 2 1 2.599839175230 121.80720145 0.12028441
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N 5 4 1 2.609664792428 131.92752835 180.03105500
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C 7 5 4 2.580344657573 106.75504633 179.94622924
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N 8 7 5 2.521890296526 112.88808346 0.00000000
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H 8 7 5 2.073984141121 122.18774420 179.99585614
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O 2 1 3 2.307035462476 122.87929939 180.01002172
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O 4 1 2 2.318066287924 122.49813237 180.03898896
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H 7 5 4 1.929671654975 124.98331827 359.93457441
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H 3 2 1 1.929887038280 117.06883108 179.84739254
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H 1 2 3 1.935189703263 113.95246747 179.96027555
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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 : 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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Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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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 9H basis set group => 3
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Atom 10O basis set group => 4
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Atom 11O basis set group => 4
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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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---------------------------------
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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 : 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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Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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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
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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 9H basis set group => 3
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Atom 10O basis set group => 4
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Atom 11O basis set group => 4
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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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---------------------------------
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AUXILIARY/C 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 : 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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Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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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
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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 9H basis set group => 3
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Atom 10O basis set group => 4
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Atom 11O basis set group => 4
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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
|
|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 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}
|
|
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
|
|
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 9H basis set group => 3
|
|
Atom 10O basis set group => 4
|
|
Atom 11O basis set group => 4
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 4 groups of distinct atoms
|
|
|
|
Group 1 Type N : 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}
|
|
Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
|
|
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 9H basis set group => 3
|
|
Atom 10O basis set group => 4
|
|
Atom 11O basis set group => 4
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
|
|
Checking for AutoStart:
|
|
The File: orca_nmr.gbw exists
|
|
Trying to determine its content:
|
|
... Fine, the file contains calculation information
|
|
... Fine, the calculation information was read
|
|
... Fine, the file contains a basis set
|
|
... Fine, the basis set was read
|
|
... Fine, the file contains a geometry
|
|
... Fine, the geometry was read
|
|
... Fine, the file contains a set of orbitals
|
|
... Fine, the orbitals can be read
|
|
=> possible old guess file was deleted
|
|
=> GBW file was renamed to GES file
|
|
=> GES file is set as startup file
|
|
=> Guess is set to MORead
|
|
... now leaving AutoStart
|
|
|
|
------------------------------------------------------------------------------
|
|
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 ... 15
|
|
Number of basis functions ... 924
|
|
Number of shells ... 264
|
|
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 ... 4188
|
|
# of shells in Aux-J ... 924
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 4188
|
|
# of shells in Aux-JK ... 924
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 4188
|
|
# of shells in Aux-C ... 924
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 264
|
|
=> 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 ... 34980
|
|
Shell pairs after pre-screening ... 27586
|
|
Total number of primitive shell pairs ... 88936
|
|
Primitive shell pairs kept ... 51413
|
|
la=0 lb=0: 2149 shell pairs
|
|
la=1 lb=0: 5891 shell pairs
|
|
la=1 lb=1: 4075 shell pairs
|
|
la=2 lb=0: 3047 shell pairs
|
|
la=2 lb=1: 4192 shell pairs
|
|
la=2 lb=2: 1113 shell pairs
|
|
la=3 lb=0: 1497 shell pairs
|
|
la=3 lb=1: 2041 shell pairs
|
|
la=3 lb=2: 1068 shell pairs
|
|
la=3 lb=3: 274 shell pairs
|
|
la=4 lb=0: 636 shell pairs
|
|
la=4 lb=1: 867 shell pairs
|
|
la=4 lb=2: 457 shell pairs
|
|
la=4 lb=3: 225 shell pairs
|
|
la=4 lb=4: 54 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 924 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 43.45
|
|
MB left = 4052.55
|
|
MB needed = 13.04
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.4 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994351660139 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 1.382e-05
|
|
Time for diagonalization ... 0.189 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.097 sec
|
|
Total time needed ... 0.287 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 ... 82995
|
|
Total number of batches ... 1306
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5533
|
|
Grids setup in 1.1 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 7.7 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 289.6 MB
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... TPSS
|
|
Correlation Functional Correlation .... TPSS
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 5.000000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 4188
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 78
|
|
Basis Dimension Dim .... 924
|
|
Nuclear Repulsion ENuc .... 592.9943516601 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 .... 1
|
|
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: MOREAD
|
|
---------------------
|
|
Guess MOs are being read from file: orca_nmr.ges
|
|
Input Geometry matches current geometry (good)
|
|
Input basis set matches current basis set (good)
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
MOs were renormalized
|
|
MOs were reorthogonalized (Cholesky)
|
|
------------------
|
|
INITIAL GUESS DONE ( 1.1 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 1.5 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 193.3 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 ***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
1 -562.7922681170040278 0.00e+00 1.13e-06 5.46e-05 2.08e-05 37.0
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -562.7922685080114888 -3.91e-07 3.96e-07 2.54e-05 2.06e-05 36.3
|
|
3 -562.7922686037273934 -9.57e-08 2.07e-07 1.43e-05 7.65e-06 24.6
|
|
4 -562.7922686475857290 -4.39e-08 1.47e-07 1.17e-05 1.86e-05 23.7
|
|
5 -562.7922684585142861 1.89e-07 2.26e-07 1.81e-05 2.55e-06 23.0
|
|
6 -562.7922685743775446 -1.16e-07 1.11e-07 8.32e-06 5.58e-06 24.3
|
|
7 -562.7922684564349538 1.18e-07 2.55e-07 2.96e-05 1.02e-06 22.2
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 7 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -562.79226844387642 Eh -15314.35619 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 592.99435166013916 Eh 16136.19666 eV
|
|
Electronic Energy : -1155.78662010401558 Eh -31450.55285 eV
|
|
One Electron Energy: -1941.29397409794456 Eh -52825.29462 eV
|
|
Two Electron Energy: 785.50735399392886 Eh 21374.74177 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -1123.25581163451807 Eh -30565.34455 eV
|
|
Kinetic Energy : 560.46354319064164 Eh 15250.98836 eV
|
|
Virial Ratio : 2.00415499862842
|
|
|
|
DFT components:
|
|
N(Alpha) : 39.000045550435 electrons
|
|
N(Beta) : 39.000045550435 electrons
|
|
N(Total) : 78.000091100871 electrons
|
|
E(X) : -70.956249714556 Eh
|
|
E(C) : -2.681153190729 Eh
|
|
E(XC) : -73.637402905285 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.1794e-07 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.9620e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.5471e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 4.0095e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.0169e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.4613e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.872915 -513.5581
|
|
1 2.0000 -18.869035 -513.4525
|
|
2 2.0000 -14.195791 -386.2871
|
|
3 2.0000 -14.173647 -385.6845
|
|
4 2.0000 -14.163736 -385.4148
|
|
5 2.0000 -14.123673 -384.3247
|
|
6 2.0000 -10.139609 -275.9128
|
|
7 2.0000 -10.116893 -275.2947
|
|
8 2.0000 -10.086656 -274.4719
|
|
9 2.0000 -10.084342 -274.4089
|
|
10 2.0000 -10.048438 -273.4319
|
|
11 2.0000 -1.010845 -27.5065
|
|
12 2.0000 -0.987754 -26.8782
|
|
13 2.0000 -0.979033 -26.6408
|
|
14 2.0000 -0.913759 -24.8646
|
|
15 2.0000 -0.871979 -23.7277
|
|
16 2.0000 -0.842679 -22.9305
|
|
17 2.0000 -0.733671 -19.9642
|
|
18 2.0000 -0.639599 -17.4044
|
|
19 2.0000 -0.626040 -17.0354
|
|
20 2.0000 -0.599222 -16.3057
|
|
21 2.0000 -0.584020 -15.8920
|
|
22 2.0000 -0.533146 -14.5076
|
|
23 2.0000 -0.495951 -13.4955
|
|
24 2.0000 -0.461965 -12.5707
|
|
25 2.0000 -0.456066 -12.4102
|
|
26 2.0000 -0.441485 -12.0134
|
|
27 2.0000 -0.425015 -11.5652
|
|
28 2.0000 -0.412098 -11.2137
|
|
29 2.0000 -0.399061 -10.8590
|
|
30 2.0000 -0.387861 -10.5542
|
|
31 2.0000 -0.378223 -10.2920
|
|
32 2.0000 -0.323741 -8.8094
|
|
33 2.0000 -0.284165 -7.7325
|
|
34 2.0000 -0.276973 -7.5368
|
|
35 2.0000 -0.263096 -7.1592
|
|
36 2.0000 -0.262374 -7.1396
|
|
37 2.0000 -0.236560 -6.4371
|
|
38 2.0000 -0.216220 -5.8836
|
|
39 0.0000 -0.079849 -2.1728
|
|
40 0.0000 -0.028260 -0.7690
|
|
41 0.0000 -0.024388 -0.6636
|
|
42 0.0000 -0.020970 -0.5706
|
|
43 0.0000 -0.008107 -0.2206
|
|
44 0.0000 0.012053 0.3280
|
|
45 0.0000 0.016082 0.4376
|
|
46 0.0000 0.031899 0.8680
|
|
47 0.0000 0.035901 0.9769
|
|
48 0.0000 0.054774 1.4905
|
|
49 0.0000 0.064360 1.7513
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 N : -0.361934
|
|
1 C : 0.584198
|
|
2 N : -0.359591
|
|
3 C : 0.488138
|
|
4 C : -0.062765
|
|
5 C : 0.310199
|
|
6 N : -0.238419
|
|
7 C : 0.173806
|
|
8 N : -0.401913
|
|
9 H : 0.114969
|
|
10 O : -0.464908
|
|
11 O : -0.478191
|
|
12 H : 0.251872
|
|
13 H : 0.227588
|
|
14 H : 0.216948
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 N s : 3.499597 s : 3.499597
|
|
pz : 1.539906 p : 3.775742
|
|
px : 1.151141
|
|
py : 1.084694
|
|
dz2 : 0.008235 d : 0.079969
|
|
dxz : 0.009832
|
|
dyz : 0.013851
|
|
dx2y2 : 0.014339
|
|
dxy : 0.033712
|
|
f0 : 0.000986 f : 0.006095
|
|
f+1 : 0.000885
|
|
f-1 : 0.000987
|
|
f+2 : 0.000642
|
|
f-2 : 0.000499
|
|
f+3 : 0.001080
|
|
f-3 : 0.001016
|
|
g0 : 0.000024 g : 0.000531
|
|
g+1 : 0.000018
|
|
g-1 : 0.000030
|
|
g+2 : 0.000039
|
|
g-2 : 0.000040
|
|
g+3 : 0.000014
|
|
g-3 : 0.000079
|
|
g+4 : 0.000144
|
|
g-4 : 0.000143
|
|
|
|
1 C s : 3.005009 s : 3.005009
|
|
pz : 0.814791 p : 2.210304
|
|
px : 0.690094
|
|
py : 0.705420
|
|
dz2 : 0.017333 d : 0.184338
|
|
dxz : 0.057270
|
|
dyz : 0.035199
|
|
dx2y2 : 0.035745
|
|
dxy : 0.038792
|
|
f0 : 0.001885 f : 0.014642
|
|
f+1 : 0.001126
|
|
f-1 : 0.000876
|
|
f+2 : 0.002172
|
|
f-2 : 0.002367
|
|
f+3 : 0.004763
|
|
f-3 : 0.001451
|
|
g0 : 0.000091 g : 0.001508
|
|
g+1 : 0.000144
|
|
g-1 : 0.000091
|
|
g+2 : 0.000108
|
|
g-2 : 0.000103
|
|
g+3 : 0.000068
|
|
g-3 : 0.000204
|
|
g+4 : 0.000383
|
|
g-4 : 0.000317
|
|
|
|
2 N s : 3.476326 s : 3.476326
|
|
pz : 1.546437 p : 3.785970
|
|
px : 1.060265
|
|
py : 1.179268
|
|
dz2 : 0.008032 d : 0.090118
|
|
dxz : 0.020420
|
|
dyz : 0.007373
|
|
dx2y2 : 0.038458
|
|
dxy : 0.015835
|
|
f0 : 0.001125 f : 0.006579
|
|
f+1 : 0.001090
|
|
f-1 : 0.000862
|
|
f+2 : 0.000399
|
|
f-2 : 0.000772
|
|
f+3 : 0.001176
|
|
f-3 : 0.001154
|
|
g0 : 0.000025 g : 0.000597
|
|
g+1 : 0.000044
|
|
g-1 : 0.000021
|
|
g+2 : 0.000036
|
|
g-2 : 0.000046
|
|
g+3 : 0.000015
|
|
g-3 : 0.000089
|
|
g+4 : 0.000166
|
|
g-4 : 0.000156
|
|
|
|
3 C s : 3.070670 s : 3.070670
|
|
pz : 0.798858 p : 2.259792
|
|
px : 0.750269
|
|
py : 0.710665
|
|
dz2 : 0.014279 d : 0.166971
|
|
dxz : 0.023528
|
|
dyz : 0.052991
|
|
dx2y2 : 0.038005
|
|
dxy : 0.038168
|
|
f0 : 0.001606 f : 0.013078
|
|
f+1 : 0.000880
|
|
f-1 : 0.001194
|
|
f+2 : 0.001988
|
|
f-2 : 0.001571
|
|
f+3 : 0.004179
|
|
f-3 : 0.001660
|
|
g0 : 0.000073 g : 0.001350
|
|
g+1 : 0.000053
|
|
g-1 : 0.000144
|
|
g+2 : 0.000096
|
|
g-2 : 0.000086
|
|
g+3 : 0.000042
|
|
g-3 : 0.000197
|
|
g+4 : 0.000292
|
|
g-4 : 0.000367
|
|
|
|
4 C s : 3.307895 s : 3.307895
|
|
pz : 1.092547 p : 2.660252
|
|
px : 0.702351
|
|
py : 0.865354
|
|
dz2 : 0.008871 d : 0.080163
|
|
dxz : 0.038925
|
|
dyz : 0.019773
|
|
dx2y2 : 0.002544
|
|
dxy : 0.010050
|
|
f0 : 0.002128 f : 0.013636
|
|
f+1 : 0.001351
|
|
f-1 : 0.001112
|
|
f+2 : 0.001911
|
|
f-2 : 0.000919
|
|
f+3 : 0.002833
|
|
f-3 : 0.003383
|
|
g0 : 0.000049 g : 0.000818
|
|
g+1 : 0.000072
|
|
g-1 : 0.000046
|
|
g+2 : 0.000072
|
|
g-2 : 0.000035
|
|
g+3 : 0.000068
|
|
g-3 : 0.000095
|
|
g+4 : 0.000184
|
|
g-4 : 0.000197
|
|
|
|
5 C s : 3.107921 s : 3.107921
|
|
pz : 0.927135 p : 2.456241
|
|
px : 0.710519
|
|
py : 0.818587
|
|
dz2 : 0.007903 d : 0.110207
|
|
dxz : 0.042999
|
|
dyz : 0.026773
|
|
dx2y2 : -0.001733
|
|
dxy : 0.034265
|
|
f0 : 0.002129 f : 0.014416
|
|
f+1 : 0.001148
|
|
f-1 : 0.001063
|
|
f+2 : 0.002018
|
|
f-2 : 0.001508
|
|
f+3 : 0.005069
|
|
f-3 : 0.001481
|
|
g0 : 0.000060 g : 0.001016
|
|
g+1 : 0.000104
|
|
g-1 : 0.000062
|
|
g+2 : 0.000079
|
|
g-2 : 0.000058
|
|
g+3 : 0.000030
|
|
g-3 : 0.000153
|
|
g+4 : 0.000264
|
|
g-4 : 0.000207
|
|
|
|
6 N s : 3.428427 s : 3.428427
|
|
pz : 1.459735 p : 3.714019
|
|
px : 1.107637
|
|
py : 1.146647
|
|
dz2 : 0.006580 d : 0.087351
|
|
dxz : 0.026882
|
|
dyz : 0.010743
|
|
dx2y2 : 0.022386
|
|
dxy : 0.020761
|
|
f0 : 0.001153 f : 0.007960
|
|
f+1 : 0.001062
|
|
f-1 : 0.001045
|
|
f+2 : 0.001019
|
|
f-2 : 0.000622
|
|
f+3 : 0.001281
|
|
f-3 : 0.001779
|
|
g0 : 0.000028 g : 0.000662
|
|
g+1 : 0.000047
|
|
g-1 : 0.000040
|
|
g+2 : 0.000051
|
|
g-2 : 0.000038
|
|
g+3 : 0.000093
|
|
g-3 : 0.000014
|
|
g+4 : 0.000153
|
|
g-4 : 0.000198
|
|
|
|
7 C s : 3.095145 s : 3.095145
|
|
pz : 0.927397 p : 2.593610
|
|
px : 0.957321
|
|
py : 0.708892
|
|
dz2 : 0.006979 d : 0.125632
|
|
dxz : 0.014470
|
|
dyz : 0.037887
|
|
dx2y2 : 0.053655
|
|
dxy : 0.012642
|
|
f0 : 0.001619 f : 0.010929
|
|
f+1 : 0.001276
|
|
f-1 : 0.000463
|
|
f+2 : 0.000782
|
|
f-2 : 0.002064
|
|
f+3 : 0.001465
|
|
f-3 : 0.003258
|
|
g0 : 0.000047 g : 0.000877
|
|
g+1 : 0.000047
|
|
g-1 : 0.000091
|
|
g+2 : 0.000048
|
|
g-2 : 0.000076
|
|
g+3 : 0.000112
|
|
g-3 : 0.000041
|
|
g+4 : 0.000204
|
|
g-4 : 0.000211
|
|
|
|
8 N s : 3.627340 s : 3.627340
|
|
pz : 1.205419 p : 3.695117
|
|
px : 1.039094
|
|
py : 1.450604
|
|
dz2 : 0.009186 d : 0.070927
|
|
dxz : 0.014863
|
|
dyz : 0.013848
|
|
dx2y2 : 0.011586
|
|
dxy : 0.021444
|
|
f0 : 0.000981 f : 0.007955
|
|
f+1 : 0.000989
|
|
f-1 : 0.000710
|
|
f+2 : 0.000359
|
|
f-2 : 0.001307
|
|
f+3 : 0.001714
|
|
f-3 : 0.001894
|
|
g0 : 0.000041 g : 0.000574
|
|
g+1 : 0.000041
|
|
g-1 : 0.000049
|
|
g+2 : 0.000019
|
|
g-2 : 0.000071
|
|
g+3 : 0.000041
|
|
g-3 : 0.000062
|
|
g+4 : 0.000122
|
|
g-4 : 0.000128
|
|
|
|
9 H s : 0.838740 s : 0.838740
|
|
pz : 0.015769 p : 0.041773
|
|
px : 0.019482
|
|
py : 0.006522
|
|
dz2 : 0.000594 d : 0.004439
|
|
dxz : 0.001189
|
|
dyz : 0.000080
|
|
dx2y2 : 0.001358
|
|
dxy : 0.001217
|
|
f0 : 0.000002 f : 0.000078
|
|
f+1 : 0.000027
|
|
f-1 : 0.000001
|
|
f+2 : 0.000002
|
|
f-2 : 0.000000
|
|
f+3 : 0.000045
|
|
f-3 : 0.000001
|
|
|
|
10 O s : 3.769003 s : 3.769003
|
|
pz : 1.471564 p : 4.646969
|
|
px : 1.450975
|
|
py : 1.724429
|
|
dz2 : 0.005711 d : 0.044201
|
|
dxz : 0.012663
|
|
dyz : 0.002954
|
|
dx2y2 : 0.011020
|
|
dxy : 0.011854
|
|
f0 : 0.000435 f : 0.004358
|
|
f+1 : 0.000690
|
|
f-1 : 0.000166
|
|
f+2 : 0.000467
|
|
f-2 : 0.000510
|
|
f+3 : 0.000830
|
|
f-3 : 0.001259
|
|
g0 : 0.000031 g : 0.000377
|
|
g+1 : 0.000053
|
|
g-1 : 0.000011
|
|
g+2 : 0.000030
|
|
g-2 : 0.000035
|
|
g+3 : 0.000017
|
|
g-3 : 0.000054
|
|
g+4 : 0.000055
|
|
g-4 : 0.000092
|
|
|
|
11 O s : 3.786825 s : 3.786825
|
|
pz : 1.452206 p : 4.642570
|
|
px : 1.805580
|
|
py : 1.384784
|
|
dz2 : 0.005678 d : 0.044207
|
|
dxz : 0.000545
|
|
dyz : 0.014568
|
|
dx2y2 : 0.014695
|
|
dxy : 0.008721
|
|
f0 : 0.000411 f : 0.004224
|
|
f+1 : 0.000043
|
|
f-1 : 0.000781
|
|
f+2 : 0.000814
|
|
f-2 : 0.000068
|
|
f+3 : 0.000801
|
|
f-3 : 0.001307
|
|
g0 : 0.000028 g : 0.000364
|
|
g+1 : 0.000001
|
|
g-1 : 0.000061
|
|
g+2 : 0.000056
|
|
g-2 : 0.000007
|
|
g+3 : 0.000006
|
|
g-3 : 0.000055
|
|
g+4 : 0.000093
|
|
g-4 : 0.000057
|
|
|
|
12 H s : 0.682470 s : 0.682470
|
|
pz : 0.025865 p : 0.059782
|
|
px : 0.013915
|
|
py : 0.020002
|
|
dz2 : 0.000661 d : 0.005723
|
|
dxz : 0.000463
|
|
dyz : 0.001853
|
|
dx2y2 : 0.001461
|
|
dxy : 0.001285
|
|
f0 : 0.000018 f : 0.000153
|
|
f+1 : 0.000008
|
|
f-1 : 0.000036
|
|
f+2 : 0.000010
|
|
f-2 : 0.000015
|
|
f+3 : 0.000068
|
|
f-3 : -0.000003
|
|
|
|
13 H s : 0.703124 s : 0.703124
|
|
pz : 0.026373 p : 0.062786
|
|
px : 0.011873
|
|
py : 0.024540
|
|
dz2 : 0.000622 d : 0.006340
|
|
dxz : 0.000145
|
|
dyz : 0.002509
|
|
dx2y2 : 0.001268
|
|
dxy : 0.001796
|
|
f0 : 0.000017 f : 0.000163
|
|
f+1 : 0.000001
|
|
f-1 : 0.000049
|
|
f+2 : 0.000023
|
|
f-2 : 0.000001
|
|
f+3 : 0.000005
|
|
f-3 : 0.000068
|
|
|
|
14 H s : 0.715846 s : 0.715846
|
|
pz : 0.024933 p : 0.060510
|
|
px : 0.020663
|
|
py : 0.014913
|
|
dz2 : 0.000439 d : 0.006528
|
|
dxz : 0.001908
|
|
dyz : 0.000892
|
|
dx2y2 : 0.001875
|
|
dxy : 0.001413
|
|
f0 : 0.000010 f : 0.000168
|
|
f+1 : 0.000040
|
|
f-1 : 0.000017
|
|
f+2 : 0.000003
|
|
f-2 : 0.000012
|
|
f+3 : 0.000007
|
|
f-3 : 0.000078
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 N : 0.439302
|
|
1 C : -0.580118
|
|
2 N : 0.441316
|
|
3 C : -0.513637
|
|
4 C : -0.127814
|
|
5 C : -0.286677
|
|
6 N : 0.442770
|
|
7 C : -0.079634
|
|
8 N : 0.231154
|
|
9 H : -0.064913
|
|
10 O : 0.241402
|
|
11 O : 0.233304
|
|
12 H : -0.119659
|
|
13 H : -0.124650
|
|
14 H : -0.132148
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 N s : 2.690625 s : 2.690625
|
|
pz : 1.211390 p : 3.426782
|
|
px : 1.109834
|
|
py : 1.105557
|
|
dz2 : 0.046457 d : 0.405494
|
|
dxz : 0.037452
|
|
dyz : 0.059456
|
|
dx2y2 : 0.120339
|
|
dxy : 0.141790
|
|
f0 : 0.002754 f : 0.035418
|
|
f+1 : 0.003313
|
|
f-1 : 0.003622
|
|
f+2 : 0.004172
|
|
f-2 : 0.003512
|
|
f+3 : 0.010848
|
|
f-3 : 0.007197
|
|
g0 : 0.000191 g : 0.002380
|
|
g+1 : 0.000161
|
|
g-1 : 0.000235
|
|
g+2 : 0.000247
|
|
g-2 : 0.000356
|
|
g+3 : 0.000164
|
|
g-3 : 0.000238
|
|
g+4 : 0.000376
|
|
g-4 : 0.000411
|
|
|
|
1 C s : 2.537224 s : 2.537224
|
|
pz : 0.744422 p : 2.599687
|
|
px : 0.973478
|
|
py : 0.881788
|
|
dz2 : 0.108271 d : 1.238536
|
|
dxz : 0.220826
|
|
dyz : 0.165997
|
|
dx2y2 : 0.377444
|
|
dxy : 0.365997
|
|
f0 : 0.010454 f : 0.189883
|
|
f+1 : 0.015721
|
|
f-1 : 0.010329
|
|
f+2 : 0.025011
|
|
f-2 : 0.027586
|
|
f+3 : 0.064387
|
|
f-3 : 0.036394
|
|
g0 : 0.001261 g : 0.014788
|
|
g+1 : 0.002057
|
|
g-1 : 0.001170
|
|
g+2 : 0.001534
|
|
g-2 : 0.001587
|
|
g+3 : 0.000760
|
|
g-3 : 0.001240
|
|
g+4 : 0.002900
|
|
g-4 : 0.002277
|
|
|
|
2 N s : 2.671786 s : 2.671786
|
|
pz : 1.213521 p : 3.420505
|
|
px : 1.105749
|
|
py : 1.101235
|
|
dz2 : 0.041491 d : 0.424967
|
|
dxz : 0.084514
|
|
dyz : 0.026875
|
|
dx2y2 : 0.149614
|
|
dxy : 0.122473
|
|
f0 : 0.003408 f : 0.038827
|
|
f+1 : 0.004064
|
|
f-1 : 0.003048
|
|
f+2 : 0.002948
|
|
f-2 : 0.006014
|
|
f+3 : 0.012090
|
|
f-3 : 0.007253
|
|
g0 : 0.000172 g : 0.002599
|
|
g+1 : 0.000330
|
|
g-1 : 0.000187
|
|
g+2 : 0.000350
|
|
g-2 : 0.000292
|
|
g+3 : 0.000103
|
|
g-3 : 0.000322
|
|
g+4 : 0.000551
|
|
g-4 : 0.000292
|
|
|
|
3 C s : 2.552870 s : 2.552870
|
|
pz : 0.732350 p : 2.632827
|
|
px : 0.890571
|
|
py : 1.009906
|
|
dz2 : 0.097246 d : 1.151648
|
|
dxz : 0.122162
|
|
dyz : 0.227518
|
|
dx2y2 : 0.287335
|
|
dxy : 0.417387
|
|
f0 : 0.009310 f : 0.163060
|
|
f+1 : 0.007618
|
|
f-1 : 0.015876
|
|
f+2 : 0.025176
|
|
f-2 : 0.016824
|
|
f+3 : 0.057741
|
|
f-3 : 0.030516
|
|
g0 : 0.000976 g : 0.013232
|
|
g+1 : 0.000635
|
|
g-1 : 0.002159
|
|
g+2 : 0.001374
|
|
g-2 : 0.001289
|
|
g+3 : 0.000496
|
|
g-3 : 0.001204
|
|
g+4 : 0.002104
|
|
g-4 : 0.002996
|
|
|
|
4 C s : 2.528359 s : 2.528359
|
|
pz : 0.882798 p : 2.750643
|
|
px : 0.891063
|
|
py : 0.976782
|
|
dz2 : 0.078881 d : 0.740463
|
|
dxz : 0.132027
|
|
dyz : 0.088993
|
|
dx2y2 : 0.230448
|
|
dxy : 0.210114
|
|
f0 : 0.007151 f : 0.102364
|
|
f+1 : 0.010021
|
|
f-1 : 0.005880
|
|
f+2 : 0.019710
|
|
f-2 : 0.006948
|
|
f+3 : 0.029145
|
|
f-3 : 0.023509
|
|
g0 : 0.000456 g : 0.005985
|
|
g+1 : 0.000776
|
|
g-1 : 0.000385
|
|
g+2 : 0.000750
|
|
g-2 : 0.000400
|
|
g+3 : 0.000536
|
|
g-3 : 0.000334
|
|
g+4 : 0.001077
|
|
g-4 : 0.001271
|
|
|
|
5 C s : 2.520838 s : 2.520838
|
|
pz : 0.792543 p : 2.669121
|
|
px : 0.913452
|
|
py : 0.963126
|
|
dz2 : 0.091598 d : 0.954750
|
|
dxz : 0.178278
|
|
dyz : 0.129591
|
|
dx2y2 : 0.268558
|
|
dxy : 0.286726
|
|
f0 : 0.007814 f : 0.133893
|
|
f+1 : 0.012498
|
|
f-1 : 0.007360
|
|
f+2 : 0.019855
|
|
f-2 : 0.016943
|
|
f+3 : 0.046325
|
|
f-3 : 0.023097
|
|
g0 : 0.000614 g : 0.008075
|
|
g+1 : 0.001158
|
|
g-1 : 0.000608
|
|
g+2 : 0.000882
|
|
g-2 : 0.000853
|
|
g+3 : 0.000324
|
|
g-3 : 0.000646
|
|
g+4 : 0.001668
|
|
g-4 : 0.001322
|
|
|
|
6 N s : 2.667971 s : 2.667971
|
|
pz : 1.152719 p : 3.360044
|
|
px : 1.090982
|
|
py : 1.116343
|
|
dz2 : 0.039064 d : 0.479578
|
|
dxz : 0.100152
|
|
dyz : 0.048457
|
|
dx2y2 : 0.138624
|
|
dxy : 0.153282
|
|
f0 : 0.002803 f : 0.046686
|
|
f+1 : 0.003847
|
|
f-1 : 0.003374
|
|
f+2 : 0.008314
|
|
f-2 : 0.004977
|
|
f+3 : 0.007548
|
|
f-3 : 0.015824
|
|
g0 : 0.000138 g : 0.002952
|
|
g+1 : 0.000373
|
|
g-1 : 0.000311
|
|
g+2 : 0.000409
|
|
g-2 : 0.000289
|
|
g+3 : 0.000220
|
|
g-3 : 0.000167
|
|
g+4 : 0.000536
|
|
g-4 : 0.000508
|
|
|
|
7 C s : 2.549993 s : 2.549993
|
|
pz : 0.778377 p : 2.641707
|
|
px : 0.969231
|
|
py : 0.894098
|
|
dz2 : 0.070392 d : 0.765231
|
|
dxz : 0.052638
|
|
dyz : 0.160164
|
|
dx2y2 : 0.288100
|
|
dxy : 0.193937
|
|
f0 : 0.006641 f : 0.115469
|
|
f+1 : 0.008177
|
|
f-1 : 0.008481
|
|
f+2 : 0.007405
|
|
f-2 : 0.023063
|
|
f+3 : 0.028704
|
|
f-3 : 0.032998
|
|
g0 : 0.000545 g : 0.007233
|
|
g+1 : 0.000450
|
|
g-1 : 0.001129
|
|
g+2 : 0.000660
|
|
g-2 : 0.000951
|
|
g+3 : 0.000592
|
|
g-3 : 0.000306
|
|
g+4 : 0.001211
|
|
g-4 : 0.001388
|
|
|
|
8 N s : 2.880817 s : 2.880817
|
|
pz : 1.047333 p : 3.479437
|
|
px : 1.094015
|
|
py : 1.338089
|
|
dz2 : 0.037122 d : 0.359237
|
|
dxz : 0.078981
|
|
dyz : 0.027805
|
|
dx2y2 : 0.100188
|
|
dxy : 0.115141
|
|
f0 : 0.002793 f : 0.046727
|
|
f+1 : 0.003341
|
|
f-1 : 0.003033
|
|
f+2 : 0.002492
|
|
f-2 : 0.009482
|
|
f+3 : 0.013850
|
|
f-3 : 0.011736
|
|
g0 : 0.000184 g : 0.002628
|
|
g+1 : 0.000348
|
|
g-1 : 0.000134
|
|
g+2 : 0.000134
|
|
g-2 : 0.000320
|
|
g+3 : 0.000202
|
|
g-3 : 0.000216
|
|
g+4 : 0.000542
|
|
g-4 : 0.000549
|
|
|
|
9 H s : 0.787717 s : 0.787717
|
|
pz : 0.063952 p : 0.215822
|
|
px : 0.112393
|
|
py : 0.039477
|
|
dz2 : 0.005921 d : 0.059709
|
|
dxz : 0.019208
|
|
dyz : 0.000782
|
|
dx2y2 : 0.016996
|
|
dxy : 0.016802
|
|
f0 : 0.000192 f : 0.001664
|
|
f+1 : 0.000239
|
|
f-1 : 0.000028
|
|
f+2 : 0.000337
|
|
f-2 : 0.000052
|
|
f+3 : 0.000397
|
|
f-3 : 0.000419
|
|
|
|
10 O s : 3.244562 s : 3.244562
|
|
pz : 1.344688 p : 4.348620
|
|
px : 1.475078
|
|
py : 1.528853
|
|
dz2 : 0.016710 d : 0.144677
|
|
dxz : 0.032743
|
|
dyz : 0.008140
|
|
dx2y2 : 0.043664
|
|
dxy : 0.043420
|
|
f0 : 0.001670 f : 0.018851
|
|
f+1 : 0.002566
|
|
f-1 : 0.000680
|
|
f+2 : 0.001877
|
|
f-2 : 0.002099
|
|
f+3 : 0.005319
|
|
f-3 : 0.004641
|
|
g0 : 0.000125 g : 0.001889
|
|
g+1 : 0.000209
|
|
g-1 : 0.000050
|
|
g+2 : 0.000134
|
|
g-2 : 0.000148
|
|
g+3 : 0.000115
|
|
g-3 : 0.000241
|
|
g+4 : 0.000471
|
|
g-4 : 0.000396
|
|
|
|
11 O s : 3.249383 s : 3.249383
|
|
pz : 1.322733 p : 4.349856
|
|
px : 1.558231
|
|
py : 1.468893
|
|
dz2 : 0.016261 d : 0.147021
|
|
dxz : 0.001609
|
|
dyz : 0.035782
|
|
dx2y2 : 0.044549
|
|
dxy : 0.048819
|
|
f0 : 0.001595 f : 0.018613
|
|
f+1 : 0.000316
|
|
f-1 : 0.002776
|
|
f+2 : 0.002984
|
|
f-2 : 0.000439
|
|
f+3 : 0.006003
|
|
f-3 : 0.004500
|
|
g0 : 0.000107 g : 0.001824
|
|
g+1 : 0.000009
|
|
g-1 : 0.000239
|
|
g+2 : 0.000215
|
|
g-2 : 0.000058
|
|
g+3 : 0.000064
|
|
g-3 : 0.000223
|
|
g+4 : 0.000381
|
|
g-4 : 0.000527
|
|
|
|
12 H s : 0.677203 s : 0.677203
|
|
pz : 0.105418 p : 0.323125
|
|
px : 0.077985
|
|
py : 0.139722
|
|
dz2 : 0.011930 d : 0.114257
|
|
dxz : 0.008207
|
|
dyz : 0.033905
|
|
dx2y2 : 0.030334
|
|
dxy : 0.029880
|
|
f0 : 0.000587 f : 0.005073
|
|
f+1 : 0.000214
|
|
f-1 : 0.000730
|
|
f+2 : 0.000560
|
|
f-2 : 0.000728
|
|
f+3 : 0.001003
|
|
f-3 : 0.001250
|
|
|
|
13 H s : 0.673092 s : 0.673092
|
|
pz : 0.107313 p : 0.327557
|
|
px : 0.059971
|
|
py : 0.160273
|
|
dz2 : 0.011494 d : 0.118799
|
|
dxz : 0.001280
|
|
dyz : 0.043613
|
|
dx2y2 : 0.029821
|
|
dxy : 0.032590
|
|
f0 : 0.000667 f : 0.005201
|
|
f+1 : 0.000073
|
|
f-1 : 0.000823
|
|
f+2 : 0.001223
|
|
f-2 : 0.000123
|
|
f+3 : 0.001257
|
|
f-3 : 0.001034
|
|
|
|
14 H s : 0.674350 s : 0.674350
|
|
pz : 0.101070 p : 0.331848
|
|
px : 0.137247
|
|
py : 0.093531
|
|
dz2 : 0.009863 d : 0.120777
|
|
dxz : 0.031185
|
|
dyz : 0.013570
|
|
dx2y2 : 0.034576
|
|
dxy : 0.031582
|
|
f0 : 0.000744 f : 0.005172
|
|
f+1 : 0.000474
|
|
f-1 : 0.000244
|
|
f+2 : 0.000211
|
|
f-2 : 0.001072
|
|
f+3 : 0.001355
|
|
f-3 : 0.001073
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 7.3619 7.0000 -0.3619 3.1375 3.1375 -0.0000
|
|
1 C 5.4158 6.0000 0.5842 4.1192 4.1192 0.0000
|
|
2 N 7.3596 7.0000 -0.3596 3.1901 3.1901 0.0000
|
|
3 C 5.5119 6.0000 0.4881 4.0233 4.0233 0.0000
|
|
4 C 6.0628 6.0000 -0.0628 3.6113 3.6113 0.0000
|
|
5 C 5.6898 6.0000 0.3102 3.8932 3.8932 0.0000
|
|
6 N 7.2384 7.0000 -0.2384 3.2794 3.2794 -0.0000
|
|
7 C 5.8262 6.0000 0.1738 4.0286 4.0286 -0.0000
|
|
8 N 7.4019 7.0000 -0.4019 2.9973 2.9973 0.0000
|
|
9 H 0.8850 1.0000 0.1150 1.0239 1.0239 -0.0000
|
|
10 O 8.4649 8.0000 -0.4649 2.0796 2.0796 0.0000
|
|
11 O 8.4782 8.0000 -0.4782 2.0742 2.0742 -0.0000
|
|
12 H 0.7481 1.0000 0.2519 0.9867 0.9867 -0.0000
|
|
13 H 0.7724 1.0000 0.2276 1.0296 1.0296 0.0000
|
|
14 H 0.7831 1.0000 0.2169 1.0343 1.0343 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-N , 1-C ) : 1.0656 B( 0-N , 3-C ) : 1.0230 B( 0-N , 14-H ) : 0.9583
|
|
B( 1-C , 2-N ) : 1.1034 B( 1-C , 10-O ) : 1.9043 B( 2-N , 5-C ) : 1.0566
|
|
B( 2-N , 13-H ) : 0.9554 B( 3-C , 4-C ) : 1.1018 B( 3-C , 11-O ) : 1.8703
|
|
B( 4-C , 5-C ) : 1.3973 B( 4-C , 6-N ) : 1.0333 B( 5-C , 8-N ) : 1.3406
|
|
B( 6-N , 7-C ) : 1.2711 B( 6-N , 12-H ) : 0.9232 B( 7-C , 8-N ) : 1.5497
|
|
B( 7-C , 9-H ) : 0.9952
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 3 min 34 sec
|
|
|
|
Total time .... 214.220 sec
|
|
Sum of individual times .... 192.003 sec ( 89.6%)
|
|
|
|
SCF preparation .... 0.245 sec ( 0.1%)
|
|
Fock matrix formation .... 188.530 sec ( 88.0%)
|
|
Startup .... 0.024 sec ( 0.0% of F)
|
|
Split-RI-J .... 134.695 sec ( 71.4% of F)
|
|
XC integration .... 75.770 sec ( 40.2% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 6.201 sec ( 8.2% of XC)
|
|
Density eval. .... 32.127 sec ( 42.4% of XC)
|
|
XC-Functional eval. .... 0.734 sec ( 1.0% of XC)
|
|
XC-Potential eval. .... 36.304 sec ( 47.9% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.115 sec ( 0.1%)
|
|
Total Energy calculation .... 0.041 sec ( 0.0%)
|
|
Population analysis .... 0.251 sec ( 0.1%)
|
|
Orbital Transformation .... 0.407 sec ( 0.2%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.466 sec ( 0.2%)
|
|
SOSCF solution .... 1.949 sec ( 0.9%)
|
|
Finished LeanSCF after 214.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 317.6 MB
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 924
|
|
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 ... YES
|
|
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 ... NO ( 0 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... NO ( 0 nuclei)
|
|
Geometric perturbations ... NO ( 15 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.1014, -0.1387, -0.0224)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
|
|
|
|
Calculating integrals ... GIAO Right Hand Sides
|
|
-> RI used in SCF. Same chosen for GIAO calculation.
|
|
One-electron GIAO integrals (SHARK) ... done ( 0.5 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (214.4 sec)
|
|
DFT XC-terms ... done (263.2 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 39 NV= 885
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.2 sec)
|
|
Recalculating density on grid ... done ( 5.7 sec)
|
|
Calculating the xc-kernel ... done ( 0.2 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 55.8 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done (540.6 sec)
|
|
|
|
|
|
Property integrals calculated in 540.8 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 402.7 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -562.792268443876
|
|
------------------------- --------------------
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 924
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... YES
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.101440 -0.138715 -0.022421
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 45 perturbations)
|
|
Nucleus-orbit perturbations ... NO ( 0 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 3
|
|
Total number of triplet perturbations ... 0
|
|
Total number of SOC perturbations ... 0
|
|
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 924
|
|
Dimension of the CPSCF-problem ... 34515
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 3
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 1.0100e-01 ( 12.9 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 7.7687e-04 ( 11.6 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 1.1818e-05 ( 12.6 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 37.1 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 223.3 MB
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 924
|
|
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 ... -0.101440 -0.138715 -0.022421
|
|
|
|
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 ... YES ( 15 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... NO ( 0 nuclei, 0 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 : -562.7922684438764236 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 1.347438228 0.204622811 -0.172474070
|
|
Nuclear contribution : -2.972266322 -0.200210072 0.418859993
|
|
-----------------------------------------
|
|
Total Dipole Moment : -1.624828095 0.004412739 0.246385923
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.643408602
|
|
Magnitude (Debye) : 4.177212697
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.063168 0.036930 0.023305
|
|
Rotational constants in MHz : 1893.715292 1107.138332 698.669583
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 1.640457 -0.098452 -0.000715
|
|
x,y,z [Debye]: 4.169710 -0.250246 -0.001816
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 19.2 sec)
|
|
-------------------
|
|
CHEMICAL SHIELDINGS (ppm)
|
|
-------------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Basis : AO
|
|
--------------
|
|
Nucleus 0N :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
328.689 -3.046 -4.784
|
|
-4.632 332.976 5.454
|
|
-4.985 5.177 302.089
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-275.254 -39.425 6.693
|
|
-48.070 -269.282 -3.824
|
|
5.367 -5.141 -195.001
|
|
|
|
Total shielding tensor (ppm):
|
|
53.435 -42.472 1.909
|
|
-52.702 63.695 1.630
|
|
0.382 0.036 107.088
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 326.948 336.240 300.567 iso= 321.252
|
|
sPSO -316.076 -230.032 -193.429 iso= -246.512
|
|
--------------- --------------- ---------------
|
|
Total 10.872 106.208 107.138 iso= 74.739
|
|
|
|
Orientation:
|
|
X -0.7142272 0.6855342 -0.1411467
|
|
Y -0.6998944 -0.7010407 0.1367105
|
|
Z 0.0052298 -0.1964301 -0.9805039
|
|
|
|
--------------
|
|
Nucleus 1C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
261.663 -1.380 -7.558
|
|
-2.099 253.268 6.164
|
|
-7.563 5.996 215.828
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-210.105 -48.757 3.165
|
|
-39.481 -289.065 -15.577
|
|
4.447 -14.160 -145.490
|
|
|
|
Total shielding tensor (ppm):
|
|
51.558 -50.138 -4.393
|
|
-41.580 -35.798 -9.412
|
|
-3.116 -8.164 70.338
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 254.749 213.831 262.179 iso= 243.586
|
|
sPSO -302.285 -142.771 -199.604 iso= -214.887
|
|
--------------- --------------- ---------------
|
|
Total -47.536 71.060 62.575 iso= 28.699
|
|
|
|
Orientation:
|
|
X -0.6156279 -0.1233425 0.7783244
|
|
Y -0.7876992 0.1252334 -0.6031970
|
|
Z -0.0230724 -0.9844304 -0.1742539
|
|
|
|
--------------
|
|
Nucleus 2N :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
339.174 -1.772 -4.660
|
|
-3.172 325.212 2.712
|
|
-4.826 2.695 311.359
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-210.542 35.436 11.918
|
|
30.659 -256.610 -18.029
|
|
11.183 -18.937 -171.161
|
|
|
|
Total shielding tensor (ppm):
|
|
128.632 33.664 7.258
|
|
27.487 68.603 -15.317
|
|
6.357 -16.242 140.197
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 330.289 335.232 310.225 iso= 325.248
|
|
sPSO -277.857 -193.806 -166.650 iso= -212.771
|
|
--------------- --------------- ---------------
|
|
Total 52.432 141.426 143.574 iso= 112.477
|
|
|
|
Orientation:
|
|
X 0.3948917 0.9068465 0.1472753
|
|
Y -0.8981516 0.4147917 -0.1458479
|
|
Z -0.1933503 -0.0746814 0.9782834
|
|
|
|
--------------
|
|
Nucleus 3C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
253.805 -0.217 -4.732
|
|
-0.341 263.265 5.973
|
|
-4.732 5.950 224.445
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-315.597 8.565 27.588
|
|
12.423 -205.739 -11.206
|
|
28.126 -10.622 -147.895
|
|
|
|
Total shielding tensor (ppm):
|
|
-61.791 8.348 22.856
|
|
12.081 57.526 -5.233
|
|
23.395 -4.672 76.550
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 264.256 254.405 222.855 iso= 247.172
|
|
sPSO -211.702 -315.457 -142.071 iso= -223.077
|
|
--------------- --------------- ---------------
|
|
Total 52.554 -61.052 80.783 iso= 24.095
|
|
|
|
Orientation:
|
|
X -0.0994627 0.9839395 0.1482236
|
|
Y 0.9822892 0.1208645 -0.1431768
|
|
Z 0.1587923 -0.1313577 0.9785347
|
|
|
|
--------------
|
|
Nucleus 4C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
267.149 2.591 -3.195
|
|
4.302 258.548 1.603
|
|
-2.921 1.772 244.392
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-239.010 -0.317 19.114
|
|
-3.703 -211.961 -14.115
|
|
18.589 -14.593 -117.631
|
|
|
|
Total shielding tensor (ppm):
|
|
28.139 2.274 15.918
|
|
0.599 46.587 -12.513
|
|
15.667 -12.821 126.760
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 266.352 260.060 243.675 iso= 256.696
|
|
sPSO -241.247 -214.700 -112.656 iso= -189.534
|
|
--------------- --------------- ---------------
|
|
Total 25.106 45.360 131.020 iso= 67.162
|
|
|
|
Orientation:
|
|
X 0.9732839 0.1754034 0.1481622
|
|
Y -0.1541680 0.9774344 -0.1444099
|
|
Z -0.1701488 0.1177099 0.9783628
|
|
|
|
--------------
|
|
Nucleus 5C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
265.785 -0.521 -4.388
|
|
-2.533 253.928 2.782
|
|
-4.751 2.540 238.123
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-294.914 26.687 28.317
|
|
-2.777 -242.306 -15.521
|
|
24.062 -20.108 -140.039
|
|
|
|
Total shielding tensor (ppm):
|
|
-29.129 26.166 23.929
|
|
-5.309 11.621 -12.739
|
|
19.311 -17.568 98.084
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 257.982 262.805 237.048 iso= 252.612
|
|
sPSO -255.124 -288.678 -133.457 iso= -225.753
|
|
--------------- --------------- ---------------
|
|
Total 2.858 -25.873 103.592 iso= 26.859
|
|
|
|
Orientation:
|
|
X 0.6864629 -0.7118931 0.1482464
|
|
Y 0.7271559 0.6710286 -0.1447926
|
|
Z 0.0035992 0.2071930 0.9782935
|
|
|
|
--------------
|
|
Nucleus 6N :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
332.507 0.494 -1.529
|
|
2.673 329.841 0.784
|
|
-1.208 1.189 322.363
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-278.111 55.392 27.606
|
|
56.320 -282.438 -28.099
|
|
27.757 -27.943 -158.091
|
|
|
|
Total shielding tensor (ppm):
|
|
54.395 55.886 26.076
|
|
58.993 47.404 -27.315
|
|
26.549 -26.754 164.272
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 329.837 332.876 321.999 iso= 328.237
|
|
sPSO -344.402 -224.472 -149.766 iso= -239.547
|
|
--------------- --------------- ---------------
|
|
Total -14.565 108.404 172.232 iso= 88.690
|
|
|
|
Orientation:
|
|
X -0.6589107 0.7374226 0.1484741
|
|
Y 0.7234687 0.6753074 -0.1433629
|
|
Z 0.2059847 -0.0129530 0.9784695
|
|
|
|
--------------
|
|
Nucleus 7C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
258.420 -0.425 -2.435
|
|
1.465 266.015 3.216
|
|
-2.097 3.517 243.526
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-268.225 -37.656 14.515
|
|
-14.954 -236.769 -12.651
|
|
17.785 -9.214 -139.593
|
|
|
|
Total shielding tensor (ppm):
|
|
-9.804 -38.082 12.081
|
|
-13.489 29.247 -9.434
|
|
15.688 -5.698 103.932
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 258.774 266.496 242.691 iso= 255.987
|
|
sPSO -267.690 -241.350 -135.547 iso= -214.862
|
|
--------------- --------------- ---------------
|
|
Total -8.916 25.146 107.145 iso= 41.125
|
|
|
|
Orientation:
|
|
X -0.9866010 0.0689593 0.1478617
|
|
Y 0.0475156 0.9884448 -0.1439415
|
|
Z 0.1560792 0.1349871 0.9784773
|
|
|
|
--------------
|
|
Nucleus 8N :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
348.485 -3.566 -2.619
|
|
-9.217 323.249 -0.332
|
|
-3.530 -1.156 334.795
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-527.119 3.097 62.119
|
|
30.960 -374.267 -42.225
|
|
66.396 -37.926 -134.426
|
|
|
|
Total shielding tensor (ppm):
|
|
-178.634 -0.470 59.500
|
|
21.743 -51.018 -42.557
|
|
62.866 -39.082 200.369
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 322.172 349.910 334.447 iso= 335.509
|
|
sPSO -377.008 -539.980 -118.824 iso= -345.271
|
|
--------------- --------------- ---------------
|
|
Total -54.836 -190.070 215.623 iso= -9.761
|
|
|
|
Orientation:
|
|
X -0.0991037 0.9837662 -0.1496081
|
|
Y -0.9865880 -0.0775444 0.1436350
|
|
Z -0.1297020 -0.1618363 -0.9782568
|
|
|
|
--------------
|
|
Nucleus 9H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
42.114 2.531 -3.929
|
|
2.794 25.241 1.344
|
|
-3.932 1.378 14.115
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-16.053 -0.687 3.288
|
|
-2.464 -0.135 -0.651
|
|
3.074 -0.909 6.144
|
|
|
|
Total shielding tensor (ppm):
|
|
26.061 1.844 -0.641
|
|
0.330 25.106 0.693
|
|
-0.857 0.468 20.259
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 13.324 28.401 39.746 iso= 27.157
|
|
sPSO 6.736 -3.820 -12.960 iso= -3.348
|
|
--------------- --------------- ---------------
|
|
Total 20.059 24.581 26.786 iso= 23.809
|
|
|
|
Orientation:
|
|
X 0.1483494 -0.5242136 -0.8385658
|
|
Y -0.1444621 0.8273652 -0.5427684
|
|
Z 0.9783267 0.2016603 0.0470101
|
|
|
|
--------------
|
|
Nucleus 10O :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
416.979 -9.103 -8.185
|
|
-9.433 399.334 5.392
|
|
-8.135 5.357 374.849
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-545.996 12.130 69.677
|
|
29.569 -499.789 -63.097
|
|
72.583 -60.772 -122.156
|
|
|
|
Total shielding tensor (ppm):
|
|
-129.017 3.026 61.491
|
|
20.136 -100.455 -57.705
|
|
64.448 -55.414 252.693
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 395.487 422.879 372.796 iso= 397.054
|
|
sPSO -493.875 -571.960 -102.106 iso= -389.314
|
|
--------------- --------------- ---------------
|
|
Total -98.388 -149.081 270.690 iso= 7.740
|
|
|
|
Orientation:
|
|
X 0.4275798 -0.8911532 0.1517283
|
|
Y 0.9014275 0.4077262 -0.1455606
|
|
Z 0.0678532 0.1990108 0.9776455
|
|
|
|
--------------
|
|
Nucleus 11O :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
394.874 -1.489 -1.959
|
|
1.917 420.826 5.128
|
|
-1.503 5.743 384.332
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-536.914 44.020 78.499
|
|
8.577 -721.735 -98.166
|
|
73.319 -103.620 -88.237
|
|
|
|
Total shielding tensor (ppm):
|
|
-142.040 42.532 76.540
|
|
10.495 -300.908 -93.038
|
|
71.815 -97.876 296.095
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 395.974 383.279 420.780 iso= 400.011
|
|
sPSO -540.495 -61.916 -744.474 iso= -448.962
|
|
--------------- --------------- ---------------
|
|
Total -144.521 321.362 -323.694 iso= -48.951
|
|
|
|
Orientation:
|
|
X 0.9729508 0.1490237 -0.1765184
|
|
Y 0.1983796 -0.1474406 0.9689720
|
|
Z -0.1183738 0.9777797 0.1730157
|
|
|
|
--------------
|
|
Nucleus 12H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
29.496 -7.889 -2.321
|
|
-7.009 39.077 3.600
|
|
-2.243 3.771 22.533
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-6.611 6.878 1.295
|
|
6.011 -12.482 -2.046
|
|
1.228 -2.211 -5.051
|
|
|
|
Total shielding tensor (ppm):
|
|
22.885 -1.011 -1.026
|
|
-0.997 26.596 1.554
|
|
-1.015 1.560 17.483
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 21.647 26.380 43.080 iso= 30.369
|
|
sPSO -4.549 -3.688 -15.908 iso= -8.048
|
|
--------------- --------------- ---------------
|
|
Total 17.098 22.693 27.172 iso= 22.321
|
|
|
|
Orientation:
|
|
X 0.1475286 -0.9530036 0.2646120
|
|
Y -0.1447444 -0.2854621 -0.9473966
|
|
Z 0.9784091 0.1014670 -0.1800558
|
|
|
|
--------------
|
|
Nucleus 13H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
28.103 -1.832 -1.170
|
|
-2.069 42.686 3.401
|
|
-1.202 3.364 22.962
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-3.947 2.432 0.525
|
|
1.723 -14.311 -1.997
|
|
0.417 -2.091 -3.354
|
|
|
|
Total shielding tensor (ppm):
|
|
24.157 0.600 -0.645
|
|
-0.346 28.375 1.404
|
|
-0.785 1.273 19.609
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 22.270 28.219 43.263 iso= 31.250
|
|
sPSO -2.970 -3.953 -14.688 iso= -7.204
|
|
--------------- --------------- ---------------
|
|
Total 19.300 24.266 28.575 iso= 24.047
|
|
|
|
Orientation:
|
|
X 0.1478563 -0.9889990 0.0044265
|
|
Y -0.1462195 -0.0262860 -0.9889029
|
|
Z 0.9781403 0.1455682 -0.1484975
|
|
|
|
--------------
|
|
Nucleus 14H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
38.592 6.791 -1.274
|
|
6.816 32.316 0.184
|
|
-1.238 0.203 24.142
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-12.267 -5.648 0.621
|
|
-6.514 -7.318 0.372
|
|
0.459 0.227 -3.039
|
|
|
|
Total shielding tensor (ppm):
|
|
26.325 1.143 -0.653
|
|
0.302 24.998 0.555
|
|
-0.779 0.430 21.103
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 23.920 28.605 42.525 iso= 31.683
|
|
sPSO -2.999 -3.782 -15.843 iso= -7.541
|
|
--------------- --------------- ---------------
|
|
Total 20.921 24.823 26.682 iso= 24.142
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Orientation:
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X 0.1488967 -0.3589018 -0.9214224
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Y -0.1445645 0.9138975 -0.3793316
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Z 0.9782284 0.1896862 0.0841918
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--------------------------------
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CHEMICAL SHIELDING SUMMARY (ppm)
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--------------------------------
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Nucleus Element Isotropic Anisotropy
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------- ------- ------------ ------------
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0 N 74.739 48.598
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1 C 28.699 50.813
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2 N 112.477 46.645
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3 C 24.095 85.033
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4 C 67.162 95.787
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5 C 26.859 115.100
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6 N 88.690 125.313
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7 C 41.125 99.030
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|
8 N -9.761 338.076
|
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9 H 23.809 4.466
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|
10 O 7.740 394.425
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11 O -48.951 -412.115
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12 H 22.321 7.277
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13 H 24.047 6.792
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14 H 24.142 3.810
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NMR shielding tensor and spin rotation calculation done in 19.3 sec
|
|
|
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Maximum memory used throughout the entire PROP-calculation: 190.9 MB
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--------------------------------
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SUGGESTED CITATIONS FOR THIS RUN
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--------------------------------
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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
|
|
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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|
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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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|
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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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|
|
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In addition to the list printed below, the program has created the file orca_nmr.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
|
|
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
|
|
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
|
|
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
|
|
own literature research and citing the relevant literature in a scientifically appropriate manner.
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|
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List of essential papers. We consider these as the minimum necessary citations
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|
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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
|
|
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
|
|
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
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
|
|
doi.org/10.1002/jcc.10318
|
|
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
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|
4. Neese, F.
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|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
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
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
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|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
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List of optional additional citations
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|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
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|
|
|
Sum of individual times ... 823.103 sec (= 13.718 min)
|
|
Startup calculation ... 7.767 sec (= 0.129 min) 0.9 %
|
|
SCF iterations ... 215.818 sec (= 3.597 min) 26.2 %
|
|
Property integrals ... 541.095 sec (= 9.018 min) 65.7 %
|
|
SCF Response ... 38.848 sec (= 0.647 min) 4.7 %
|
|
Property calculations ... 19.575 sec (= 0.326 min) 2.4 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 13 minutes 43 seconds 395 msec
|