***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:26:39 2026 * Host name: algochem-pc1 * Process ID: 19706 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.285980 0.353763 -0.195471 C -1.688450 -1.026040 -0.286331 C -0.165875 -0.994419 -0.478295 C 0.494296 0.025829 0.458387 C 2.001284 0.027558 0.444898 C 2.806276 -0.714844 -0.335323 C -0.050515 1.443806 0.165603 C -1.546332 1.465471 -0.008244 H -3.381900 0.441800 -0.290971 H -1.948883 -1.601622 0.633331 H -2.167820 -1.588275 -1.117447 H 0.261853 -2.004529 -0.311355 H 0.069295 -0.719647 -1.530399 H 0.177477 -0.222214 1.500654 H 2.466284 0.741720 1.150914 H 2.413180 -1.441547 -1.063906 H 3.901649 -0.623576 -0.271126 H 0.246351 2.139381 0.981597 H 0.442229 1.847665 -0.750394 H -2.044418 2.449723 0.023198 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.319876 0.668515 -0.369387 1 C 6.0000 0 12.011 -3.190708 -1.938935 -0.541087 2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847 3 C 6.0000 0 12.011 0.934084 0.048810 0.866226 4 C 6.0000 0 12.011 3.781879 0.052077 0.840735 5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669 6 C 6.0000 0 12.011 -0.095460 2.728398 0.312944 7 C 6.0000 0 12.011 -2.922144 2.769339 -0.015579 8 H 1.0000 0 1.008 -6.390865 0.834881 -0.549856 9 H 1.0000 0 1.008 -3.682855 -3.026627 1.196822 10 H 1.0000 0 1.008 -4.096586 -3.001405 -2.111669 11 H 1.0000 0 1.008 0.494830 -3.788011 -0.588376 12 H 1.0000 0 1.008 0.130949 -1.359936 -2.892035 13 H 1.0000 0 1.008 0.335383 -0.419924 2.835825 14 H 1.0000 0 1.008 4.660601 1.401648 2.174912 15 H 1.0000 0 1.008 4.560249 -2.724129 -2.010491 16 H 1.0000 0 1.008 7.373048 -1.178388 -0.512354 17 H 1.0000 0 1.008 0.465536 4.042844 1.854950 18 H 1.0000 0 1.008 0.835692 3.491581 -1.418039 19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506371122702 0.00000000 0.00000000 C 2 1 0 1.534954297548 112.46649250 0.00000000 C 3 2 1 1.534309258223 111.35539143 44.44974206 C 4 3 2 1.507049360408 115.18570659 173.92783773 C 5 4 3 1.344588285874 127.10131104 3.36610197 C 4 3 2 1.546997178054 110.02478611 299.54430011 C 1 2 3 1.348342608797 123.09318233 346.37372168 H 1 2 3 1.103590236351 117.50090020 166.22749559 H 2 1 3 1.115750052860 109.28216097 122.71574100 H 2 1 3 1.112051076876 109.70587608 237.03393442 H 3 2 1 1.109568572772 110.17027370 167.22043476 H 3 2 1 1.112531980529 109.45307368 284.12240027 H 4 3 2 1.117237713246 107.45046236 54.83269770 H 5 4 3 1.106666595909 114.53152326 182.10556208 H 6 5 4 1.101569291200 122.30286360 359.01220536 H 6 5 4 1.101041830160 121.06477020 179.17447512 H 7 4 3 1.112564699520 109.89378793 167.27427801 H 7 4 3 1.115772936321 109.36682303 281.98348063 H 8 1 2 1.103553470505 119.45438459 178.42574169 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846628877953 0.00000000 0.00000000 C 2 1 0 2.900643250452 112.46649250 0.00000000 C 3 2 1 2.899424302781 111.35539143 44.44974206 C 4 3 2 2.847910561472 115.18570659 173.92783773 C 5 4 3 2.540903623180 127.10131104 3.36610197 C 4 3 2 2.923400996470 110.02478611 299.54430011 C 1 2 3 2.547998265323 123.09318233 346.37372168 H 1 2 3 2.085483310773 117.50090020 166.22749559 H 2 1 3 2.108462033813 109.28216097 122.71574100 H 2 1 3 2.101471982228 109.70587608 237.03393442 H 3 2 1 2.096780729346 110.17027370 167.22043476 H 3 2 1 2.102380758429 109.45307368 284.12240027 H 4 3 2 2.111273304523 107.45046236 54.83269770 H 5 4 3 2.091296787826 114.53152326 182.10556208 H 6 5 4 2.081664277905 122.30286360 359.01220536 H 6 5 4 2.080667520994 121.06477020 179.17447512 H 7 4 3 2.102442588360 109.89378793 167.27427801 H 7 4 3 2.108505277288 109.36682303 281.98348063 H 8 1 2 2.085413833393 119.45438459 178.42574169 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 1196 Number of shells ... 380 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 ... 6056 # of shells in Aux-J ... 1408 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6056 # of shells in Aux-JK ... 1408 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6056 # of shells in Aux-C ... 1408 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 380 => 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 ... 72390 Shell pairs after pre-screening ... 51921 Total number of primitive shell pairs ... 135744 Primitive shell pairs kept ... 77059 la=0 lb=0: 7732 shell pairs la=1 lb=0: 12391 shell pairs la=1 lb=1: 5055 shell pairs la=2 lb=0: 7622 shell pairs la=2 lb=1: 6179 shell pairs la=2 lb=2: 1911 shell pairs la=3 lb=0: 3592 shell pairs la=3 lb=1: 2893 shell pairs la=3 lb=2: 1770 shell pairs la=3 lb=3: 451 shell pairs la=4 lb=0: 888 shell pairs la=4 lb=1: 723 shell pairs la=4 lb=2: 459 shell pairs la=4 lb=3: 223 shell pairs la=4 lb=4: 32 shell pairs Checking whether 4 symmetric matrices of dimension 1196 fit in memory :Max Core in MB = 4096.00 MB in use = 70.37 MB left = 4025.63 MB needed = 21.84 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 ( 1.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093368055723 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.007e-06 Time for diagonalization ... 0.179 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.098 sec Total time needed ... 0.286 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 ... 90421 Total number of batches ... 1423 Average number of points per batch ... 63 Average number of grid points per atom ... 4521 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 141.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 6056 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 1196 Nuclear Repulsion ENuc .... 360.0933680557 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.3 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 59.992342911 EX = -44.388791228 EC = -1.955030188 EX+EC = -46.343821417 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.9 sec Maximum memory used throughout the entire GUESS-calculation: 121.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.5218334334881547 0.00e+00 7.61e-04 2.89e-02 1.51e-01 0.700 7.3 2 -311.6304683145407353 -1.09e-01 5.65e-04 1.73e-02 7.05e-02 0.700 6.3 ***Turning on AO-DIIS*** 3 -311.6678985735990182 -3.74e-02 2.37e-04 5.83e-03 2.19e-02 0.700 6.1 4 -311.6899287125140745 -2.20e-02 4.02e-04 9.52e-03 9.95e-03 0.000 5.8 5 -311.7402351193575214 -5.03e-02 1.06e-04 2.73e-03 6.62e-03 0.000 6.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -311.7408162691586995 -5.81e-04 4.05e-05 7.65e-04 1.49e-03 5.7 *** Restarting incremental Fock matrix formation *** 7 -311.7408614806320202 -4.52e-05 4.50e-05 8.50e-04 2.79e-04 5.8 8 -311.7408639573150140 -2.48e-06 1.35e-05 4.52e-04 4.51e-04 5.0 9 -311.7408653734399877 -1.42e-06 1.27e-05 2.36e-04 3.89e-04 4.6 10 -311.7408654443834166 -7.09e-08 4.13e-06 1.35e-04 2.11e-04 4.9 11 -311.7408668773725822 -1.43e-06 5.17e-06 9.04e-05 3.38e-05 4.5 12 -311.7408668695996994 7.77e-09 1.44e-06 3.80e-05 4.81e-05 4.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.74086671773921 Eh -8482.90025 eV Components: Nuclear Repulsion : 360.09336805572320 Eh 9798.63870 eV Electronic Energy : -671.83423477346241 Eh -18281.53894 eV One Electron Energy: -1132.62313301584504 Eh -30820.24232 eV Two Electron Energy: 460.78889824238263 Eh 12538.70338 eV Virial components: Potential Energy : -621.65084631853847 Eh -16915.97952 eV Kinetic Energy : 309.90997960079920 Eh 8433.07927 eV Virial Ratio : 2.00590780303138 DFT components: N(Alpha) : 30.000025532263 electrons N(Beta) : 30.000025532263 electrons N(Total) : 60.000051064526 electrons E(X) : -45.437174699857 Eh E(C) : -1.951298131665 Eh E(XC) : -47.388472831522 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7729e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7977e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4443e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4859e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.8088e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3392e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.898151 -269.3424 1 2.0000 -9.891541 -269.1625 2 2.0000 -9.891435 -269.1596 3 2.0000 -9.890076 -269.1227 4 2.0000 -9.885441 -268.9965 5 2.0000 -9.884182 -268.9623 6 2.0000 -9.883553 -268.9451 7 2.0000 -9.879654 -268.8390 8 2.0000 -0.765890 -20.8409 9 2.0000 -0.706587 -19.2272 10 2.0000 -0.672326 -18.2949 11 2.0000 -0.648202 -17.6385 12 2.0000 -0.559335 -15.2203 13 2.0000 -0.556299 -15.1377 14 2.0000 -0.486399 -13.2356 15 2.0000 -0.460247 -12.5240 16 2.0000 -0.439801 -11.9676 17 2.0000 -0.413450 -11.2506 18 2.0000 -0.392300 -10.6750 19 2.0000 -0.374834 -10.1997 20 2.0000 -0.370190 -10.0734 21 2.0000 -0.349857 -9.5201 22 2.0000 -0.341273 -9.2865 23 2.0000 -0.337864 -9.1937 24 2.0000 -0.313372 -8.5273 25 2.0000 -0.290209 -7.8970 26 2.0000 -0.276176 -7.5151 27 2.0000 -0.272666 -7.4196 28 2.0000 -0.229445 -6.2435 29 2.0000 -0.213875 -5.8198 30 0.0000 -0.030841 -0.8392 31 0.0000 -0.024149 -0.6571 32 0.0000 -0.010287 -0.2799 33 0.0000 0.001059 0.0288 34 0.0000 0.006617 0.1801 35 0.0000 0.009251 0.2517 36 0.0000 0.027201 0.7402 37 0.0000 0.030157 0.8206 38 0.0000 0.038279 1.0416 39 0.0000 0.041124 1.1190 40 0.0000 0.052446 1.4271 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.123085 1 C : -0.208912 2 C : -0.239969 3 C : 0.043126 4 C : -0.114920 5 C : -0.231262 6 C : -0.202890 7 C : -0.115403 8 H : 0.095643 9 H : 0.104279 10 H : 0.090813 11 H : 0.110417 12 H : 0.132177 13 H : 0.093239 14 H : 0.070688 15 H : 0.087030 16 H : 0.106858 17 H : 0.096497 18 H : 0.112429 19 H : 0.093247 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.160527 s : 3.160527 pz : 0.972418 p : 2.853542 px : 0.988314 py : 0.892810 dz2 : 0.006416 d : 0.100658 dxz : 0.005840 dyz : 0.026626 dx2y2 : 0.040497 dxy : 0.021279 f0 : 0.001082 f : 0.007882 f+1 : 0.000748 f-1 : 0.000789 f+2 : 0.000598 f-2 : 0.000853 f+3 : 0.001266 f-3 : 0.002546 g0 : 0.000018 g : 0.000477 g+1 : 0.000013 g-1 : 0.000039 g+2 : 0.000030 g-2 : 0.000035 g+3 : 0.000073 g-3 : 0.000010 g+4 : 0.000138 g-4 : 0.000120 1 C s : 3.261020 s : 3.261020 pz : 0.995233 p : 2.826988 px : 0.899582 py : 0.932173 dz2 : 0.014650 d : 0.113638 dxz : 0.020653 dyz : 0.027542 dx2y2 : 0.018663 dxy : 0.032130 f0 : 0.000733 f : 0.006817 f+1 : 0.000700 f-1 : 0.000871 f+2 : 0.001042 f-2 : 0.000515 f+3 : 0.000991 f-3 : 0.001964 g0 : 0.000041 g : 0.000450 g+1 : 0.000033 g-1 : 0.000066 g+2 : 0.000060 g-2 : 0.000058 g+3 : 0.000048 g-3 : 0.000009 g+4 : 0.000067 g-4 : 0.000067 2 C s : 3.270861 s : 3.270861 pz : 1.014575 p : 2.842327 px : 0.867105 py : 0.960647 dz2 : 0.032652 d : 0.119067 dxz : 0.023373 dyz : 0.011150 dx2y2 : 0.024102 dxy : 0.027790 f0 : 0.001029 f : 0.007271 f+1 : 0.000739 f-1 : 0.001064 f+2 : 0.001274 f-2 : 0.000622 f+3 : 0.001054 f-3 : 0.001489 g0 : 0.000060 g : 0.000444 g+1 : 0.000050 g-1 : 0.000066 g+2 : 0.000043 g-2 : 0.000034 g+3 : 0.000044 g-3 : 0.000020 g+4 : 0.000052 g-4 : 0.000076 3 C s : 3.104604 s : 3.104604 pz : 0.993130 p : 2.682310 px : 0.817161 py : 0.872019 dz2 : 0.040290 d : 0.160257 dxz : 0.026541 dyz : 0.024509 dx2y2 : 0.037006 dxy : 0.031912 f0 : 0.001253 f : 0.009238 f+1 : 0.000879 f-1 : 0.001132 f+2 : 0.001610 f-2 : 0.000788 f+3 : 0.001208 f-3 : 0.002367 g0 : 0.000052 g : 0.000465 g+1 : 0.000059 g-1 : 0.000058 g+2 : 0.000048 g-2 : 0.000036 g+3 : 0.000049 g-3 : 0.000024 g+4 : 0.000069 g-4 : 0.000070 4 C s : 3.199287 s : 3.199287 pz : 0.953889 p : 2.808602 px : 0.906941 py : 0.947772 dz2 : 0.014377 d : 0.098654 dxz : 0.026620 dyz : 0.012599 dx2y2 : 0.021457 dxy : 0.023601 f0 : 0.000867 f : 0.007906 f+1 : 0.000856 f-1 : 0.000938 f+2 : 0.001792 f-2 : 0.000852 f+3 : 0.000976 f-3 : 0.001624 g0 : 0.000034 g : 0.000471 g+1 : 0.000050 g-1 : 0.000017 g+2 : 0.000035 g-2 : 0.000084 g+3 : 0.000093 g-3 : 0.000041 g+4 : 0.000064 g-4 : 0.000054 5 C s : 3.229378 s : 3.229378 pz : 0.975352 p : 2.936853 px : 0.985574 py : 0.975928 dz2 : 0.011064 d : 0.059169 dxz : 0.008923 dyz : 0.011181 dx2y2 : 0.019361 dxy : 0.008640 f0 : 0.000458 f : 0.005422 f+1 : 0.000809 f-1 : 0.000898 f+2 : 0.001032 f-2 : 0.000810 f+3 : 0.000870 f-3 : 0.000547 g0 : 0.000035 g : 0.000440 g+1 : 0.000037 g-1 : 0.000016 g+2 : 0.000043 g-2 : 0.000080 g+3 : 0.000082 g-3 : 0.000044 g+4 : 0.000066 g-4 : 0.000037 6 C s : 3.260098 s : 3.260098 pz : 1.005003 p : 2.817974 px : 0.900775 py : 0.912196 dz2 : 0.015587 d : 0.117438 dxz : 0.025555 dyz : 0.027294 dx2y2 : 0.022579 dxy : 0.026423 f0 : 0.000664 f : 0.006934 f+1 : 0.000789 f-1 : 0.000942 f+2 : 0.001054 f-2 : 0.000564 f+3 : 0.001004 f-3 : 0.001916 g0 : 0.000041 g : 0.000446 g+1 : 0.000045 g-1 : 0.000047 g+2 : 0.000066 g-2 : 0.000052 g+3 : 0.000050 g-3 : 0.000019 g+4 : 0.000062 g-4 : 0.000062 7 C s : 3.164186 s : 3.164186 pz : 0.973884 p : 2.843331 px : 0.885003 py : 0.984443 dz2 : 0.006475 d : 0.099512 dxz : 0.021035 dyz : 0.011418 dx2y2 : 0.029129 dxy : 0.031456 f0 : 0.001063 f : 0.007898 f+1 : 0.000782 f-1 : 0.000792 f+2 : 0.000858 f-2 : 0.000604 f+3 : 0.001191 f-3 : 0.002608 g0 : 0.000020 g : 0.000476 g+1 : 0.000029 g-1 : 0.000021 g+2 : 0.000027 g-2 : 0.000040 g+3 : 0.000075 g-3 : 0.000009 g+4 : 0.000119 g-4 : 0.000138 8 H s : 0.858676 s : 0.858676 pz : 0.018351 p : 0.041973 px : 0.012287 py : 0.011334 dz2 : 0.000226 d : 0.003680 dxz : 0.001439 dyz : 0.000051 dx2y2 : 0.000472 dxy : 0.001492 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000009 f-2 : 0.000000 f+3 : 0.000002 f-3 : 0.000010 9 H s : 0.849663 s : 0.849663 pz : 0.013216 p : 0.041842 px : 0.013220 py : 0.015406 dz2 : 0.001356 d : 0.004179 dxz : 0.001031 dyz : 0.000672 dx2y2 : 0.000681 dxy : 0.000438 f0 : 0.000014 f : 0.000038 f+1 : 0.000004 f-1 : 0.000004 f+2 : 0.000008 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000003 10 H s : 0.863814 s : 0.863814 pz : 0.012623 p : 0.041149 px : 0.014076 py : 0.014450 dz2 : 0.001468 d : 0.004186 dxz : 0.000675 dyz : 0.000636 dx2y2 : 0.000944 dxy : 0.000464 f0 : 0.000011 f : 0.000038 f+1 : 0.000004 f-1 : 0.000004 f+2 : 0.000009 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000004 11 H s : 0.847097 s : 0.847097 pz : 0.012980 p : 0.038378 px : 0.015241 py : 0.010157 dz2 : 0.000300 d : 0.004071 dxz : 0.000264 dyz : 0.001411 dx2y2 : 0.001149 dxy : 0.000947 f0 : 0.000005 f : 0.000036 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000013 12 H s : 0.823152 s : 0.823152 pz : 0.012153 p : 0.040597 px : 0.014666 py : 0.013777 dz2 : 0.000803 d : 0.004039 dxz : 0.001276 dyz : 0.001348 dx2y2 : 0.000422 dxy : 0.000191 f0 : 0.000008 f : 0.000035 f+1 : 0.000008 f-1 : 0.000011 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000001 13 H s : 0.853330 s : 0.853330 pz : 0.018426 p : 0.049084 px : 0.016076 py : 0.014582 dz2 : 0.000954 d : 0.004310 dxz : 0.001184 dyz : 0.001388 dx2y2 : 0.000555 dxy : 0.000230 f0 : 0.000010 f : 0.000036 f+1 : 0.000007 f-1 : 0.000009 f+2 : 0.000007 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 14 H s : 0.880924 s : 0.880924 pz : 0.015744 p : 0.044576 px : 0.012700 py : 0.016132 dz2 : 0.001133 d : 0.003783 dxz : 0.000590 dyz : 0.000566 dx2y2 : 0.000879 dxy : 0.000615 f0 : 0.000005 f : 0.000029 f+1 : 0.000003 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000004 15 H s : 0.863028 s : 0.863028 pz : 0.015656 p : 0.046040 px : 0.014525 py : 0.015859 dz2 : 0.001172 d : 0.003872 dxz : 0.000637 dyz : 0.000591 dx2y2 : 0.000844 dxy : 0.000629 f0 : 0.000006 f : 0.000029 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000004 16 H s : 0.846209 s : 0.846209 pz : 0.015040 p : 0.043156 px : 0.012962 py : 0.015155 dz2 : 0.000173 d : 0.003748 dxz : 0.001498 dyz : 0.000061 dx2y2 : 0.000532 dxy : 0.001484 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000012 17 H s : 0.858994 s : 0.858994 pz : 0.012616 p : 0.040319 px : 0.014681 py : 0.013023 dz2 : 0.001470 d : 0.004152 dxz : 0.000809 dyz : 0.000438 dx2y2 : 0.000838 dxy : 0.000597 f0 : 0.000010 f : 0.000038 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000006 f+3 : 0.000002 f-3 : 0.000004 18 H s : 0.838878 s : 0.838878 pz : 0.014531 p : 0.044374 px : 0.015023 py : 0.014819 dz2 : 0.001402 d : 0.004282 dxz : 0.000716 dyz : 0.000995 dx2y2 : 0.000768 dxy : 0.000401 f0 : 0.000013 f : 0.000037 f+1 : 0.000004 f-1 : 0.000004 f+2 : 0.000009 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000002 19 H s : 0.860260 s : 0.860260 pz : 0.018311 p : 0.042754 px : 0.011975 py : 0.012468 dz2 : 0.000213 d : 0.003710 dxz : 0.000227 dyz : 0.001276 dx2y2 : 0.001138 dxy : 0.000855 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000005 f-2 : 0.000005 f+3 : 0.000002 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.094973 1 C : 0.128295 2 C : 0.146352 3 C : -0.037491 4 C : 0.086131 5 C : 0.247173 6 C : 0.133769 7 C : 0.097323 8 H : -0.090133 9 H : -0.063505 10 H : -0.065349 11 H : -0.062486 12 H : -0.055280 13 H : -0.046662 14 H : -0.082743 15 H : -0.111950 16 H : -0.110650 17 H : -0.060494 18 H : -0.057072 19 H : -0.090204 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.605452 s : 2.605452 pz : 0.789036 p : 2.727018 px : 0.965237 py : 0.972745 dz2 : 0.040435 d : 0.522205 dxz : 0.021522 dyz : 0.117856 dx2y2 : 0.208315 dxy : 0.134077 f0 : 0.002840 f : 0.047881 f+1 : 0.002963 f-1 : 0.003774 f+2 : 0.003665 f-2 : 0.007884 f+3 : 0.008585 f-3 : 0.018170 g0 : 0.000142 g : 0.002470 g+1 : 0.000166 g-1 : 0.000416 g+2 : 0.000283 g-2 : 0.000324 g+3 : 0.000144 g-3 : 0.000093 g+4 : 0.000560 g-4 : 0.000343 1 C s : 2.540908 s : 2.540908 pz : 0.928842 p : 2.727576 px : 0.888293 py : 0.910442 dz2 : 0.069183 d : 0.548903 dxz : 0.098805 dyz : 0.120570 dx2y2 : 0.122939 dxy : 0.137406 f0 : 0.004872 f : 0.052862 f+1 : 0.006168 f-1 : 0.006329 f+2 : 0.007492 f-2 : 0.005992 f+3 : 0.008204 f-3 : 0.013806 g0 : 0.000083 g : 0.001455 g+1 : 0.000150 g-1 : 0.000122 g+2 : 0.000110 g-2 : 0.000133 g+3 : 0.000222 g-3 : 0.000040 g+4 : 0.000310 g-4 : 0.000286 2 C s : 2.532715 s : 2.532715 pz : 0.912602 p : 2.717335 px : 0.889027 py : 0.915706 dz2 : 0.138458 d : 0.549723 dxz : 0.103023 dyz : 0.060642 dx2y2 : 0.128086 dxy : 0.119514 f0 : 0.007016 f : 0.052468 f+1 : 0.006173 f-1 : 0.006651 f+2 : 0.009008 f-2 : 0.006305 f+3 : 0.007523 f-3 : 0.009791 g0 : 0.000068 g : 0.001406 g+1 : 0.000189 g-1 : 0.000138 g+2 : 0.000118 g-2 : 0.000135 g+3 : 0.000175 g-3 : 0.000196 g+4 : 0.000094 g-4 : 0.000293 3 C s : 2.539758 s : 2.539758 pz : 0.917299 p : 2.727714 px : 0.918749 py : 0.891666 dz2 : 0.148585 d : 0.699845 dxz : 0.109753 dyz : 0.117722 dx2y2 : 0.176988 dxy : 0.146797 f0 : 0.008756 f : 0.068121 f+1 : 0.007312 f-1 : 0.007961 f+2 : 0.011018 f-2 : 0.007714 f+3 : 0.009504 f-3 : 0.015856 g0 : 0.000098 g : 0.002053 g+1 : 0.000261 g-1 : 0.000215 g+2 : 0.000135 g-2 : 0.000196 g+3 : 0.000260 g-3 : 0.000235 g+4 : 0.000325 g-4 : 0.000328 4 C s : 2.609553 s : 2.609553 pz : 0.884556 p : 2.719933 px : 0.956279 py : 0.879098 dz2 : 0.071510 d : 0.534724 dxz : 0.135614 dyz : 0.071007 dx2y2 : 0.127395 dxy : 0.129199 f0 : 0.005318 f : 0.047171 f+1 : 0.005958 f-1 : 0.003703 f+2 : 0.009935 f-2 : 0.004904 f+3 : 0.006543 f-3 : 0.010809 g0 : 0.000232 g : 0.002488 g+1 : 0.000280 g-1 : 0.000222 g+2 : 0.000145 g-2 : 0.000320 g+3 : 0.000439 g-3 : 0.000220 g+4 : 0.000249 g-4 : 0.000382 5 C s : 2.619485 s : 2.619485 pz : 0.895207 p : 2.762482 px : 0.977712 py : 0.889563 dz2 : 0.055890 d : 0.337932 dxz : 0.054635 dyz : 0.071479 dx2y2 : 0.104014 dxy : 0.051914 f0 : 0.002258 f : 0.031161 f+1 : 0.005447 f-1 : 0.003434 f+2 : 0.005795 f-2 : 0.004672 f+3 : 0.005300 f-3 : 0.004255 g0 : 0.000179 g : 0.001767 g+1 : 0.000138 g-1 : 0.000233 g+2 : 0.000118 g-2 : 0.000275 g+3 : 0.000289 g-3 : 0.000254 g+4 : 0.000133 g-4 : 0.000147 6 C s : 2.538889 s : 2.538889 pz : 0.927390 p : 2.724410 px : 0.910794 py : 0.886226 dz2 : 0.071420 d : 0.548719 dxz : 0.101698 dyz : 0.119567 dx2y2 : 0.131635 dxy : 0.124400 f0 : 0.004671 f : 0.052759 f+1 : 0.006449 f-1 : 0.006576 f+2 : 0.007700 f-2 : 0.005740 f+3 : 0.008289 f-3 : 0.013335 g0 : 0.000117 g : 0.001454 g+1 : 0.000156 g-1 : 0.000070 g+2 : 0.000115 g-2 : 0.000144 g+3 : 0.000204 g-3 : 0.000067 g+4 : 0.000274 g-4 : 0.000309 7 C s : 2.604958 s : 2.604958 pz : 0.791414 p : 2.726975 px : 0.939853 py : 0.995707 dz2 : 0.041500 d : 0.520451 dxz : 0.096827 dyz : 0.041504 dx2y2 : 0.172013 dxy : 0.168606 f0 : 0.002718 f : 0.047819 f+1 : 0.003501 f-1 : 0.003415 f+2 : 0.006442 f-2 : 0.005150 f+3 : 0.008402 f-3 : 0.018192 g0 : 0.000151 g : 0.002473 g+1 : 0.000290 g-1 : 0.000277 g+2 : 0.000308 g-2 : 0.000300 g+3 : 0.000165 g-3 : 0.000084 g+4 : 0.000344 g-4 : 0.000555 8 H s : 0.799040 s : 0.799040 pz : 0.066346 p : 0.230515 px : 0.111863 py : 0.052306 dz2 : 0.004681 d : 0.058951 dxz : 0.018890 dyz : 0.000247 dx2y2 : 0.013574 dxy : 0.021560 f0 : 0.000193 f : 0.001627 f+1 : 0.000171 f-1 : 0.000038 f+2 : 0.000344 f-2 : 0.000017 f+3 : 0.000292 f-3 : 0.000572 9 H s : 0.766458 s : 0.766458 pz : 0.098791 p : 0.233790 px : 0.059214 py : 0.075785 dz2 : 0.019563 d : 0.061630 dxz : 0.014306 dyz : 0.013949 dx2y2 : 0.007934 dxy : 0.005879 f0 : 0.000465 f : 0.001626 f+1 : 0.000196 f-1 : 0.000269 f+2 : 0.000307 f-2 : 0.000268 f+3 : 0.000038 f-3 : 0.000083 10 H s : 0.770604 s : 0.770604 pz : 0.091357 p : 0.231186 px : 0.066277 py : 0.073552 dz2 : 0.019529 d : 0.061910 dxz : 0.011489 dyz : 0.012534 dx2y2 : 0.011072 dxy : 0.007287 f0 : 0.000386 f : 0.001648 f+1 : 0.000198 f-1 : 0.000227 f+2 : 0.000368 f-2 : 0.000254 f+3 : 0.000081 f-3 : 0.000136 11 H s : 0.768548 s : 0.768548 pz : 0.063240 p : 0.230254 px : 0.066755 py : 0.100259 dz2 : 0.006022 d : 0.062024 dxz : 0.002829 dyz : 0.018770 dx2y2 : 0.018129 dxy : 0.016273 f0 : 0.000178 f : 0.001660 f+1 : 0.000069 f-1 : 0.000227 f+2 : 0.000213 f-2 : 0.000156 f+3 : 0.000285 f-3 : 0.000532 12 H s : 0.762118 s : 0.762118 pz : 0.106987 p : 0.229225 px : 0.058727 py : 0.063510 dz2 : 0.018917 d : 0.062281 dxz : 0.018744 dyz : 0.019162 dx2y2 : 0.003661 dxy : 0.001796 f0 : 0.000525 f : 0.001656 f+1 : 0.000413 f-1 : 0.000420 f+2 : 0.000184 f-2 : 0.000099 f+3 : 0.000005 f-3 : 0.000011 13 H s : 0.750164 s : 0.750164 pz : 0.107611 p : 0.230501 px : 0.062909 py : 0.059980 dz2 : 0.019581 d : 0.064312 dxz : 0.017941 dyz : 0.019829 dx2y2 : 0.004919 dxy : 0.002042 f0 : 0.000525 f : 0.001685 f+1 : 0.000361 f-1 : 0.000432 f+2 : 0.000224 f-2 : 0.000118 f+3 : 0.000012 f-3 : 0.000013 14 H s : 0.792539 s : 0.792539 pz : 0.082433 p : 0.229363 px : 0.062418 py : 0.084512 dz2 : 0.014617 d : 0.059231 dxz : 0.009839 dyz : 0.012299 dx2y2 : 0.012269 dxy : 0.010206 f0 : 0.000191 f : 0.001610 f+1 : 0.000141 f-1 : 0.000323 f+2 : 0.000338 f-2 : 0.000276 f+3 : 0.000126 f-3 : 0.000216 15 H s : 0.804167 s : 0.804167 pz : 0.087612 p : 0.247622 px : 0.072460 py : 0.087549 dz2 : 0.015436 d : 0.058569 dxz : 0.009642 dyz : 0.012340 dx2y2 : 0.011538 dxy : 0.009614 f0 : 0.000214 f : 0.001593 f+1 : 0.000116 f-1 : 0.000354 f+2 : 0.000334 f-2 : 0.000273 f+3 : 0.000111 f-3 : 0.000191 16 H s : 0.812417 s : 0.812417 pz : 0.063136 p : 0.238555 px : 0.111603 py : 0.063816 dz2 : 0.004295 d : 0.058080 dxz : 0.020283 dyz : 0.000375 dx2y2 : 0.012922 dxy : 0.020204 f0 : 0.000218 f : 0.001598 f+1 : 0.000161 f-1 : 0.000036 f+2 : 0.000354 f-2 : 0.000019 f+3 : 0.000274 f-3 : 0.000535 17 H s : 0.767305 s : 0.767305 pz : 0.090411 p : 0.229698 px : 0.062671 py : 0.076616 dz2 : 0.019030 d : 0.061845 dxz : 0.011523 dyz : 0.012221 dx2y2 : 0.010509 dxy : 0.008563 f0 : 0.000354 f : 0.001647 f+1 : 0.000117 f-1 : 0.000320 f+2 : 0.000320 f-2 : 0.000302 f+3 : 0.000079 f-3 : 0.000155 18 H s : 0.760918 s : 0.760918 pz : 0.097895 p : 0.232595 px : 0.071330 py : 0.063370 dz2 : 0.019384 d : 0.061928 dxz : 0.013077 dyz : 0.015366 dx2y2 : 0.008535 dxy : 0.005566 f0 : 0.000444 f : 0.001630 f+1 : 0.000238 f-1 : 0.000247 f+2 : 0.000341 f-2 : 0.000237 f+3 : 0.000056 f-3 : 0.000066 19 H s : 0.798625 s : 0.798625 pz : 0.066224 p : 0.230906 px : 0.065012 py : 0.099670 dz2 : 0.004461 d : 0.059045 dxz : 0.003326 dyz : 0.015967 dx2y2 : 0.019073 dxy : 0.016217 f0 : 0.000205 f : 0.001628 f+1 : 0.000064 f-1 : 0.000129 f+2 : 0.000155 f-2 : 0.000204 f+3 : 0.000293 f-3 : 0.000578 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1231 6.0000 -0.1231 3.9501 3.9501 -0.0000 1 C 6.2089 6.0000 -0.2089 3.9362 3.9362 0.0000 2 C 6.2400 6.0000 -0.2400 3.8406 3.8406 0.0000 3 C 5.9569 6.0000 0.0431 3.7392 3.7392 0.0000 4 C 6.1149 6.0000 -0.1149 3.9269 3.9269 0.0000 5 C 6.2313 6.0000 -0.2313 3.9149 3.9149 -0.0000 6 C 6.2029 6.0000 -0.2029 3.9127 3.9127 0.0000 7 C 6.1154 6.0000 -0.1154 3.9422 3.9422 -0.0000 8 H 0.9044 1.0000 0.0956 1.0216 1.0216 -0.0000 9 H 0.8957 1.0000 0.1043 1.0042 1.0042 0.0000 10 H 0.9092 1.0000 0.0908 1.0122 1.0122 -0.0000 11 H 0.8896 1.0000 0.1104 0.9968 0.9968 -0.0000 12 H 0.8678 1.0000 0.1322 1.0205 1.0205 0.0000 13 H 0.9068 1.0000 0.0932 1.0509 1.0509 0.0000 14 H 0.9293 1.0000 0.0707 1.0429 1.0429 0.0000 15 H 0.9130 1.0000 0.0870 1.0450 1.0450 0.0000 16 H 0.8931 1.0000 0.1069 1.0190 1.0190 -0.0000 17 H 0.9035 1.0000 0.0965 1.0057 1.0057 0.0000 18 H 0.8876 1.0000 0.1124 1.0195 1.0195 -0.0000 19 H 0.9068 1.0000 0.0932 1.0218 1.0218 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0028 B( 0-C , 7-C ) : 1.8632 B( 0-C , 8-H ) : 0.9803 B( 1-C , 2-C ) : 0.9349 B( 1-C , 9-H ) : 0.9703 B( 1-C , 10-H ) : 0.9738 B( 2-C , 3-C ) : 0.8982 B( 2-C , 11-H ) : 0.9769 B( 2-C , 12-H ) : 0.9689 B( 3-C , 4-C ) : 0.9909 B( 3-C , 6-C ) : 0.8953 B( 3-C , 13-H ) : 0.9551 B( 4-C , 5-C ) : 1.8678 B( 4-C , 14-H ) : 0.9958 B( 5-C , 15-H ) : 0.9885 B( 5-C , 16-H ) : 0.9827 B( 6-C , 7-C ) : 1.0065 B( 6-C , 17-H ) : 0.9647 B( 6-C , 18-H ) : 0.9700 B( 7-C , 19-H ) : 0.9808 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 12 sec Total time .... 72.230 sec Sum of individual times .... 68.210 sec ( 94.4%) SCF preparation .... 0.782 sec ( 1.1%) Fock matrix formation .... 59.475 sec ( 82.3%) Startup .... 0.177 sec ( 0.3% of F) Split-RI-J .... 49.494 sec ( 83.2% of F) XC integration .... 12.935 sec ( 21.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.446 sec ( 11.2% of XC) Density eval. .... 3.623 sec ( 28.0% of XC) XC-Functional eval. .... 0.053 sec ( 0.4% of XC) XC-Potential eval. .... 6.336 sec ( 49.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.805 sec ( 1.1%) Total Energy calculation .... 0.296 sec ( 0.4%) Population analysis .... 0.268 sec ( 0.4%) Orbital Transformation .... 0.811 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.993 sec ( 5.5%) SOSCF solution .... 1.779 sec ( 2.5%) Finished LeanSCF after 72.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 155.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1196 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 12 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 12 nuclei) Geometric perturbations ... NO ( 20 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0837, 0.1117, -0.0677) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 3.3 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec) Property integrals calculated in 6.3 sec Maximum memory used throughout the entire PROPINT-calculation: 158.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.740866717739 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1196 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.083663 0.111690 -0.067673 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 60 perturbations) Nucleus-orbit perturbations ... YES ( 30 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 30 Total number of triplet perturbations ... 70 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1196 Dimension of the CPSCF-problem ... 34980 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 30 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.5203e-17 ( 1.5 sec 30/ 30 done) CP-SCF equations solved in 1.5 sec Response densities calculated in 1.0 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1196 Dimension of the CPSCF-problem ... 34980 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 70 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.9898e-01 ( 27.9 sec 0/ 70 done) ITERATION 1: ||err||_max = 8.2188e-02 ( 28.1 sec 0/ 70 done) ITERATION 2: ||err||_max = 2.1987e-02 ( 29.1 sec 0/ 70 done) ITERATION 3: ||err||_max = 2.0369e-03 ( 26.2 sec 1/ 70 done) ITERATION 4: ||err||_max = 2.7083e-04 ( 24.5 sec 62/ 70 done) ITERATION 5: ||err||_max = 2.8501e-05 ( 3.6 sec 70/ 70 done) CP-SCF equations solved in 139.4 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1665.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1196 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 ... -0.083663 0.111690 -0.067673 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 12 nuclei, 56 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 : -311.7408667177392090 Eh Basis : AO X Y Z Electronic contribution: -0.989856710 1.180502370 0.629326278 Nuclear contribution : 0.906808776 -1.210594103 -0.578079231 ----------------------------------------- Total Dipole Moment : -0.083047934 -0.030091734 0.051247047 ----------------------------------------- Magnitude (a.u.) : 0.102121161 Magnitude (Debye) : 0.259571363 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.137295 0.048628 0.038361 Rotational constants in MHz : 4115.989600 1457.821684 1150.023012 Dipole components along the rotational axes: x,y,z [a.u.] : -0.074312 -0.029652 0.063460 x,y,z [Debye]: -0.188887 -0.075370 0.161303 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 56 ---- Number of nuclear pairs to calculate DSO terms: 56 Number of nuclear pairs to calculate PSO terms: 56 Number of nuclear pairs to calculate FC terms: 56 Number of nuclear pairs to calculate SD terms: 56 Number of nuclear pairs to calculate SD/FC terms: 56 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.5 sec) Processing PSO nuclear pairs ... done ( 1.4 sec) Processing SD/FC nuclear pairs ... done ( 3.8 sec) ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6615 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4924 -0.1474 0.1939 -5.2863 0.3503 -0.9550 3.5409 -2.4130 -1.3055 Paramagnetic contribution to J (Hz): 1.4820 -0.3029 0.0529 4.7911 -0.0196 0.6928 -3.3572 2.1383 1.0302 Fermi-contact contribution to J (Hz): 2.1507 0.0000 0.0000 0.0000 2.1507 0.0000 0.0000 0.0000 2.1507 Spin-dipolar contribution to J (Hz): 0.0515 0.0670 -0.1255 -0.1024 0.0810 -0.0625 0.0298 -0.0231 -0.0189 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5045 -0.0964 0.2866 -0.0964 -0.8173 -0.0794 0.2866 -0.0794 0.3128 Total spin-spin coupling tensor J (Hz): 2.6963 -0.4797 0.4079 -0.6941 1.7451 -0.4041 0.5001 -0.3772 2.1694 Diagonalized JT*J matrix: J[8,9](DSO) -1.960 -3.022 2.535 iso= -0.816 J[8,9](PSO) 1.857 2.629 -1.993 iso= 0.831 J[8,9](FC) 2.151 2.151 2.151 iso= 2.151 J[8,9](SD) 0.031 0.049 0.033 iso= 0.038 J[8,9](SD/FC) -0.659 0.105 0.554 iso= 0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 1.420 1.911 3.280 iso= 2.204 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5056 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4031 0.3474 -0.0338 -5.3608 1.4727 0.3542 -3.5647 2.3724 -0.7736 Paramagnetic contribution to J (Hz): 1.3304 -0.8373 -0.1730 4.8151 -1.0087 -0.0402 3.3803 -2.0286 0.4611 Fermi-contact contribution to J (Hz): 5.4906 0.0000 0.0000 0.0000 5.4906 0.0000 0.0000 0.0000 5.4906 Spin-dipolar contribution to J (Hz): 0.1699 0.0244 0.1508 -0.0742 0.1882 0.0972 -0.0299 0.0603 0.0661 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3399 -0.2498 -0.3774 -0.2498 -0.4557 -0.0110 -0.3774 -0.0110 0.1157 Total spin-spin coupling tensor J (Hz): 5.9278 -0.7152 -0.4335 -0.8697 5.6870 0.4001 -0.5918 0.3930 5.3599 Diagonalized JT*J matrix: J[8,10](DSO) -2.652 -1.448 3.396 iso= -0.235 J[8,10](PSO) 2.357 1.054 -2.628 iso= 0.261 J[8,10](FC) 5.491 5.491 5.491 iso= 5.491 J[8,10](SD) 0.202 0.038 0.184 iso= 0.141 J[8,10](SD/FC) -0.402 -0.038 0.440 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 4.995 5.096 6.884 iso= 5.658 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3888 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4154 -0.9132 0.0701 -2.9698 -1.7885 -0.1230 -0.0168 -0.0762 -2.6951 Paramagnetic contribution to J (Hz): 0.5437 0.7687 -0.0719 2.7952 1.7758 0.1218 0.0105 0.0777 2.6135 Fermi-contact contribution to J (Hz): 1.0721 0.0000 0.0000 0.0000 1.0721 0.0000 0.0000 0.0000 1.0721 Spin-dipolar contribution to J (Hz): -0.0112 0.0298 -0.0016 -0.0166 -0.0071 -0.0091 0.0064 0.0060 0.0154 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2634 0.1780 0.0124 0.1780 -0.0285 -0.0012 0.0124 -0.0012 0.2919 Total spin-spin coupling tensor J (Hz): 0.9258 0.0633 0.0091 -0.0131 1.0237 -0.0115 0.0126 0.0063 1.2977 Diagonalized JT*J matrix: J[8,11](DSO) 0.334 -2.543 -2.691 iso= -1.633 J[8,11](PSO) -0.145 2.469 2.609 iso= 1.644 J[8,11](FC) 1.072 1.072 1.072 iso= 1.072 J[8,11](SD) -0.014 -0.005 0.016 iso= -0.001 J[8,11](SD/FC) -0.328 0.036 0.292 iso= -0.000 --------------- --------------- --------------- --------------- J[8,11](Total) 0.919 1.030 1.298 iso= 1.082 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8465 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6745 -0.7193 -0.1032 -0.9554 -2.3719 -0.1118 -3.0469 0.7941 -1.9776 Paramagnetic contribution to J (Hz): -0.5203 0.6634 0.0353 0.8182 2.2421 0.1570 2.9494 -0.7578 1.8685 Fermi-contact contribution to J (Hz): -0.5071 0.0000 0.0000 0.0000 -0.5071 0.0000 0.0000 0.0000 -0.5071 Spin-dipolar contribution to J (Hz): -0.0461 0.0122 0.0260 -0.0006 -0.0561 -0.0226 0.0041 0.0044 0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1146 0.1195 0.1355 0.1195 0.1573 0.0467 0.1355 0.0467 -0.0428 Total spin-spin coupling tensor J (Hz): -0.5136 0.0759 0.0936 -0.0183 -0.5357 0.0693 0.0421 0.0875 -0.6557 Diagonalized JT*J matrix: J[8,12](DSO) -2.204 0.036 -1.507 iso= -1.225 J[8,12](PSO) 2.116 0.068 1.406 iso= 1.197 J[8,12](FC) -0.507 -0.507 -0.507 iso= -0.507 J[8,12](SD) -0.031 -0.061 -0.008 iso= -0.033 J[8,12](SD/FC) 0.181 -0.089 -0.092 iso= -0.000 --------------- --------------- --------------- --------------- J[8,12](Total) -0.445 -0.553 -0.707 iso= -0.568 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0398 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2063 -0.2525 0.2917 -0.8969 -2.0772 -0.2236 3.1208 -0.4270 -1.1982 Paramagnetic contribution to J (Hz): -0.1039 0.2398 -0.2271 0.8502 1.9362 0.2090 -3.0032 0.4044 1.1283 Fermi-contact contribution to J (Hz): 0.2235 0.0000 0.0000 0.0000 0.2235 0.0000 0.0000 0.0000 0.2235 Spin-dipolar contribution to J (Hz): -0.0339 -0.0300 -0.0182 0.0417 -0.0282 0.0308 0.0010 -0.0149 0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0714 -0.0027 -0.0728 -0.0027 0.0719 -0.0100 -0.0728 -0.0100 -0.0006 Total spin-spin coupling tensor J (Hz): 0.2207 -0.0454 -0.0264 -0.0078 0.1262 0.0062 0.0458 -0.0475 0.1545 Diagonalized JT*J matrix: J[8,13](DSO) -1.873 -1.808 0.611 iso= -1.023 J[8,13](PSO) 1.757 1.708 -0.504 iso= 0.987 J[8,13](FC) 0.224 0.224 0.224 iso= 0.224 J[8,13](SD) -0.018 -0.004 -0.039 iso= -0.020 J[8,13](SD/FC) 0.024 0.039 -0.063 iso= -0.000 --------------- --------------- --------------- --------------- J[8,13](Total) 0.113 0.159 0.229 iso= 0.167 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2030 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1007 0.4820 0.3808 2.4486 -2.3256 0.3730 2.0014 0.4415 -2.1918 Paramagnetic contribution to J (Hz): 0.2107 -0.3906 -0.2831 -2.3144 2.2648 -0.3458 -1.9361 -0.4200 2.1161 Fermi-contact contribution to J (Hz): -1.6689 0.0000 0.0000 0.0000 -1.6689 0.0000 0.0000 0.0000 -1.6689 Spin-dipolar contribution to J (Hz): 0.0327 -0.0055 0.0206 -0.0279 0.0162 -0.0185 0.0189 -0.0089 -0.0083 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5542 0.0060 -0.0635 0.0060 0.5228 0.0510 -0.0635 0.0510 0.0314 Total spin-spin coupling tensor J (Hz): -2.0803 0.0919 0.0548 0.1123 -1.1907 0.0597 0.0207 0.0637 -1.7216 Diagonalized JT*J matrix: J[8,17](DSO) -1.841 -2.139 -0.638 iso= -1.539 J[8,17](PSO) 1.815 2.068 0.709 iso= 1.531 J[8,17](FC) -1.669 -1.669 -1.669 iso= -1.669 J[8,17](SD) 0.010 -0.001 0.032 iso= 0.014 J[8,17](SD/FC) 0.514 0.014 -0.528 iso= 0.000 --------------- --------------- --------------- --------------- J[8,17](Total) -1.171 -1.727 -2.094 iso= -1.664 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1002 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6230 0.5135 0.1760 2.0865 -2.5290 0.1002 -1.7692 -0.4259 -2.6204 Paramagnetic contribution to J (Hz): -0.5045 -0.4627 -0.1895 -1.9383 2.4659 -0.1180 1.7528 0.4198 2.5107 Fermi-contact contribution to J (Hz): -3.2649 0.0000 0.0000 0.0000 -3.2649 0.0000 0.0000 0.0000 -3.2649 Spin-dipolar contribution to J (Hz): 0.0406 -0.0151 -0.0102 0.0086 0.0442 0.0422 -0.0116 0.0028 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8568 0.0824 0.0061 0.0824 0.9893 0.1131 0.0061 0.1131 -0.1324 Total spin-spin coupling tensor J (Hz): -3.9626 0.1182 -0.0176 0.2392 -2.2947 0.1375 -0.0219 0.1098 -3.5126 Diagonalized JT*J matrix: J[8,18](DSO) -2.306 -2.427 0.207 iso= -1.509 J[8,18](PSO) 2.260 2.325 -0.113 iso= 1.491 J[8,18](FC) -3.265 -3.265 -3.265 iso= -3.265 J[8,18](SD) 0.047 -0.007 0.039 iso= 0.026 J[8,18](SD/FC) 1.000 -0.148 -0.852 iso= 0.000 --------------- --------------- --------------- --------------- J[8,18](Total) -2.264 -3.522 -3.984 iso= -3.257 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4330 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3611 -0.2210 -0.0419 7.2311 1.5679 0.9609 0.6250 0.2116 -1.1953 Paramagnetic contribution to J (Hz): 0.8181 1.4452 0.1374 -6.5134 -1.3081 -0.8189 -0.5605 -0.0289 0.7295 Fermi-contact contribution to J (Hz): 10.4532 0.0000 0.0000 0.0000 10.4532 0.0000 0.0000 0.0000 10.4532 Spin-dipolar contribution to J (Hz): 0.0480 -0.3419 -0.0151 0.5049 0.1182 0.0917 0.0834 -0.0084 -0.1646 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0555 -0.2550 -0.0515 -0.2550 -0.1671 -0.0818 -0.0515 -0.0818 0.1118 Total spin-spin coupling tensor J (Hz): 10.0137 0.6274 0.0289 0.9675 10.6641 0.1519 0.0965 0.0926 9.9346 Diagonalized JT*J matrix: J[8,19](DSO) -3.697 -1.272 3.981 iso= -0.329 J[8,19](PSO) 2.504 0.785 -3.049 iso= 0.080 J[8,19](FC) 10.453 10.453 10.453 iso= 10.453 J[8,19](SD) -0.005 -0.172 0.179 iso= 0.001 J[8,19](SD/FC) 0.222 0.127 -0.349 iso= 0.000 --------------- --------------- --------------- --------------- J[8,19](Total) 9.477 9.921 11.215 iso= 10.204 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7645 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0663 -1.9466 4.7393 -0.7612 -7.3474 4.5522 -1.2975 -4.5594 8.1505 Paramagnetic contribution to J (Hz): 4.9841 2.2692 -4.0696 1.1618 6.5253 -4.3423 1.5870 4.2094 -5.3937 Fermi-contact contribution to J (Hz): -19.4209 0.0000 0.0000 0.0000 -19.4209 0.0000 0.0000 0.0000 -19.4209 Spin-dipolar contribution to J (Hz): 0.0849 0.4990 0.3120 0.5751 0.5361 0.2942 -0.1500 -0.4311 0.6930 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.0997 -3.0659 -0.4809 -3.0659 -0.7672 0.3942 -0.4809 0.3942 -1.3324 Total spin-spin coupling tensor J (Hz): -18.3185 -2.2443 0.5008 -2.0901 -20.4741 0.8982 -0.3414 -0.3869 -17.3035 Diagonalized JT*J matrix: J[9,10](DSO) -5.254 8.236 -8.245 iso= -1.754 J[9,10](PSO) 3.906 -5.456 7.665 iso= 2.039 J[9,10](FC) -19.421 -19.421 -19.421 iso= -19.421 J[9,10](SD) -0.275 0.696 0.893 iso= 0.438 J[9,10](SD/FC) 4.081 -1.360 -2.721 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) -16.962 -17.304 -21.830 iso= -18.699 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8254 1.7307 -4.0066 -3.8714 -2.1409 2.7436 -0.5532 -0.2796 -0.0784 Paramagnetic contribution to J (Hz): -2.1304 -1.8712 3.5360 3.6021 1.7739 -2.6699 0.1155 0.3275 -0.1962 Fermi-contact contribution to J (Hz): 6.0982 0.0000 0.0000 0.0000 6.0982 0.0000 0.0000 0.0000 6.0982 Spin-dipolar contribution to J (Hz): 0.1956 -0.0633 -0.0534 0.0038 0.1332 -0.0034 -0.0470 -0.1559 0.0777 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1438 -0.1717 -0.3098 -0.1717 -0.2013 0.1759 -0.3098 0.1759 0.0576 Total spin-spin coupling tensor J (Hz): 7.1327 -0.3755 -0.8338 -0.4371 5.6631 0.2462 -0.7945 0.0678 5.9589 Diagonalized JT*J matrix: J[9,11](DSO) -1.196 -2.617 4.418 iso= 0.202 J[9,11](PSO) 0.757 2.213 -3.524 iso= -0.184 J[9,11](FC) 6.098 6.098 6.098 iso= 6.098 J[9,11](SD) 0.014 0.188 0.205 iso= 0.136 J[9,11](SD/FC) -0.165 -0.282 0.446 iso= 0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 5.509 5.602 7.644 iso= 6.252 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0875 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8083 1.9438 -3.0113 0.7217 -4.1366 -0.9930 -3.7650 -2.6326 -0.3376 Paramagnetic contribution to J (Hz): 2.9751 -1.7547 2.5488 -0.5244 3.8688 0.8039 3.2983 2.4936 0.4095 Fermi-contact contribution to J (Hz): 12.3387 0.0000 0.0000 0.0000 12.3387 0.0000 0.0000 0.0000 12.3387 Spin-dipolar contribution to J (Hz): -0.0298 -0.0115 0.0403 -0.0184 0.0421 -0.0079 0.0334 0.0345 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7860 -0.0198 0.1852 -0.0198 0.2666 -0.1860 0.1852 -0.1860 0.5194 Total spin-spin coupling tensor J (Hz): 11.6897 0.1578 -0.2371 0.1592 12.3796 -0.3830 -0.2481 -0.2904 12.9369 Diagonalized JT*J matrix: J[9,12](DSO) -4.044 -4.862 1.624 iso= -2.428 J[9,12](PSO) 4.021 4.528 -1.296 iso= 2.418 J[9,12](FC) 12.339 12.339 12.339 iso= 12.339 J[9,12](SD) -0.013 0.046 -0.013 iso= 0.006 J[9,12](SD/FC) -0.671 0.173 0.498 iso= 0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 11.631 12.224 13.152 iso= 12.335 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6789 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1878 1.6719 -1.4053 0.5384 1.6875 -0.6856 3.3114 2.8366 0.1983 Paramagnetic contribution to J (Hz): -1.9238 -1.2852 1.6053 -0.1859 -1.7678 0.8027 -3.0339 -2.6545 -0.4264 Fermi-contact contribution to J (Hz): -0.2994 0.0000 0.0000 0.0000 -0.2994 0.0000 0.0000 0.0000 -0.2994 Spin-dipolar contribution to J (Hz): 0.0346 0.0317 0.0612 0.0412 0.0249 0.0150 -0.0297 -0.0374 0.0410 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2331 0.3247 0.2067 0.3247 0.0609 0.2127 0.2067 0.2127 -0.2941 Total spin-spin coupling tensor J (Hz): 0.2325 0.7430 0.4680 0.7183 -0.2939 0.3448 0.4546 0.3574 -0.7806 Diagonalized JT*J matrix: J[9,13](DSO) 0.837 3.640 -0.403 iso= 1.358 J[9,13](PSO) -1.132 -3.065 0.080 iso= -1.373 J[9,13](FC) -0.299 -0.299 -0.299 iso= -0.299 J[9,13](SD) -0.010 0.066 0.044 iso= 0.034 J[9,13](SD/FC) -0.181 0.579 -0.399 iso= -0.000 --------------- --------------- --------------- --------------- J[9,13](Total) -0.785 0.921 -0.978 iso= -0.281 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6834 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2181 0.9558 -1.1955 -0.8519 -1.1937 0.2659 -1.0637 -0.4326 -0.3358 Paramagnetic contribution to J (Hz): -0.1023 -0.9631 1.1314 0.8595 1.1148 -0.2685 0.9888 0.4390 0.2977 Fermi-contact contribution to J (Hz): 0.0181 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 0.0000 0.0181 Spin-dipolar contribution to J (Hz): 0.0144 0.0042 0.0044 -0.0049 0.0114 0.0091 -0.0125 0.0037 0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0437 0.0332 -0.0521 0.0332 -0.0059 0.0025 -0.0521 0.0025 0.0495 Total spin-spin coupling tensor J (Hz): 0.1046 0.0301 -0.1118 0.0359 -0.0552 0.0089 -0.1396 0.0125 0.0330 Diagonalized JT*J matrix: J[9,15](DSO) -1.224 -1.153 1.066 iso= -0.437 J[9,15](PSO) 1.155 1.084 -0.929 iso= 0.437 J[9,15](FC) 0.018 0.018 0.018 iso= 0.018 J[9,15](SD) 0.013 0.002 0.015 iso= 0.010 J[9,15](SD/FC) 0.008 -0.035 0.028 iso= -0.000 --------------- --------------- --------------- --------------- J[9,15](Total) -0.030 -0.084 0.197 iso= 0.027 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3515 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3743 1.2849 -0.6261 1.5916 0.4982 -1.0321 0.7853 1.3244 -2.1108 Paramagnetic contribution to J (Hz): 1.3375 -1.1604 0.6450 -1.4817 -0.4030 1.0584 -0.7724 -1.3177 2.0137 Fermi-contact contribution to J (Hz): 3.7216 0.0000 0.0000 0.0000 3.7216 0.0000 0.0000 0.0000 3.7216 Spin-dipolar contribution to J (Hz): -0.0221 0.0003 -0.0144 -0.0059 -0.0201 -0.0117 -0.0004 0.0133 0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0657 -0.0680 -0.0774 -0.0680 -0.0192 0.0314 -0.0774 0.0314 0.0849 Total spin-spin coupling tensor J (Hz): 3.5969 0.0567 -0.0730 0.0360 3.7775 0.0460 -0.0649 0.0514 3.7143 Diagonalized JT*J matrix: J[9,17](DSO) -2.011 -1.208 0.232 iso= -0.996 J[9,17](PSO) 1.927 1.171 -0.150 iso= 0.983 J[9,17](FC) 3.722 3.722 3.722 iso= 3.722 J[9,17](SD) -0.021 -0.001 -0.015 iso= -0.012 J[9,17](SD/FC) -0.068 0.052 0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[9,17](Total) 3.548 3.737 3.804 iso= 3.696 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4192 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9172 1.6472 -0.9891 1.5060 -0.6531 -1.3520 -0.9826 -1.4245 -1.9687 Paramagnetic contribution to J (Hz): 1.8947 -1.5115 0.9478 -1.3667 0.7333 1.2975 0.9449 1.3621 1.8815 Fermi-contact contribution to J (Hz): 6.5913 0.0000 0.0000 0.0000 6.5913 0.0000 0.0000 0.0000 6.5913 Spin-dipolar contribution to J (Hz): -0.0249 0.0050 0.0080 -0.0052 -0.0246 0.0124 0.0073 0.0118 0.0080 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0644 -0.0662 0.0491 -0.0662 -0.1098 0.0916 0.0491 0.0916 0.1743 Total spin-spin coupling tensor J (Hz): 6.4794 0.0745 0.0159 0.0680 6.5370 0.0494 0.0187 0.0411 6.6864 Diagonalized JT*J matrix: J[9,18](DSO) -2.983 1.249 -2.805 iso= -1.513 J[9,18](PSO) 2.865 -1.061 2.705 iso= 1.503 J[9,18](FC) 6.591 6.591 6.591 iso= 6.591 J[9,18](SD) -0.025 -0.030 0.013 iso= -0.014 J[9,18](SD/FC) -0.018 -0.183 0.201 iso= 0.000 --------------- --------------- --------------- --------------- J[9,18](Total) 6.431 6.567 6.705 iso= 6.568 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0678 -0.9892 0.2711 0.6865 1.0234 -1.8528 -0.0253 0.0128 -2.5933 Paramagnetic contribution to J (Hz): 2.9592 0.9536 -0.2680 -0.6299 -0.8604 1.8325 0.0157 -0.0464 2.4836 Fermi-contact contribution to J (Hz): -3.2546 0.0000 0.0000 0.0000 -3.2546 0.0000 0.0000 0.0000 -3.2546 Spin-dipolar contribution to J (Hz): 0.0429 -0.0148 0.0110 0.0120 0.0407 -0.0105 0.0439 0.0029 -0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6557 0.7017 0.1203 0.7017 -0.5288 0.1060 0.1203 0.1060 -0.1270 Total spin-spin coupling tensor J (Hz): -2.6646 0.6513 0.1344 0.7704 -3.5797 0.0753 0.1547 0.0753 -3.4945 Diagonalized JT*J matrix: J[9,19](DSO) -2.321 -2.484 0.168 iso= -1.546 J[9,19](PSO) 2.280 2.381 -0.079 iso= 1.527 J[9,19](FC) -3.255 -3.255 -3.255 iso= -3.255 J[9,19](SD) 0.046 -0.008 0.042 iso= 0.027 J[9,19](SD/FC) 0.994 -0.150 -0.844 iso= -0.000 --------------- --------------- --------------- --------------- J[9,19](Total) -2.256 -3.516 -3.967 iso= -3.246 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5935 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4764 1.6905 3.2629 -4.0599 -2.9292 -2.1796 0.9865 0.1182 -1.0657 Paramagnetic contribution to J (Hz): -1.8071 -1.8269 -2.9460 3.8663 2.5255 2.1363 -0.6858 -0.1830 0.7373 Fermi-contact contribution to J (Hz): 1.4413 0.0000 0.0000 0.0000 1.4413 0.0000 0.0000 0.0000 1.4413 Spin-dipolar contribution to J (Hz): 0.0933 0.0083 0.0260 -0.0256 0.0603 -0.0246 0.0135 0.1202 -0.0362 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1502 -0.1013 0.2312 -0.1013 -0.0819 -0.1678 0.2312 -0.1678 0.2322 Total spin-spin coupling tensor J (Hz): 2.0536 -0.2295 0.5740 -0.3205 1.0160 -0.2356 0.5454 -0.1123 1.3089 Diagonalized JT*J matrix: J[10,11](DSO) -3.394 -1.921 3.796 iso= -0.506 J[10,11](PSO) 2.962 1.569 -3.075 iso= 0.485 J[10,11](FC) 1.441 1.441 1.441 iso= 1.441 J[10,11](SD) 0.080 -0.035 0.073 iso= 0.039 J[10,11](SD/FC) -0.154 -0.038 0.192 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 0.935 1.016 2.427 iso= 1.459 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4351 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0240 2.7477 2.1691 1.5520 -0.0983 0.3950 -4.4570 -2.3984 -2.2700 Paramagnetic contribution to J (Hz): -2.2967 -2.2971 -2.3082 -1.1453 -0.2130 -0.4351 4.2109 2.3336 1.8838 Fermi-contact contribution to J (Hz): 5.6651 0.0000 0.0000 0.0000 5.6651 0.0000 0.0000 0.0000 5.6651 Spin-dipolar contribution to J (Hz): 0.1987 0.0274 -0.0333 0.0735 0.0215 0.1017 0.0044 -0.0543 0.1847 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1495 0.3558 -0.0967 0.3558 0.0895 -0.1264 -0.0967 -0.1264 -0.2389 Total spin-spin coupling tensor J (Hz): 6.7405 0.8339 -0.2692 0.8360 5.4647 -0.0648 -0.3384 -0.2456 5.2246 Diagonalized JT*J matrix: J[10,12](DSO) -1.229 -2.538 4.423 iso= 0.219 J[10,12](PSO) 0.783 2.121 -3.529 iso= -0.209 J[10,12](FC) 5.665 5.665 5.665 iso= 5.665 J[10,12](SD) 0.018 0.182 0.204 iso= 0.135 J[10,12](SD/FC) -0.186 -0.264 0.449 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 5.052 5.166 7.212 iso= 5.810 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7711 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9174 1.1116 1.3314 0.3714 -2.4887 0.4449 2.7616 2.1042 0.0225 Paramagnetic contribution to J (Hz): 1.9549 -0.9925 -1.1011 -0.2570 2.4032 -0.3243 -2.5513 -1.9947 0.0366 Fermi-contact contribution to J (Hz): -0.1074 0.0000 0.0000 0.0000 -0.1074 0.0000 0.0000 0.0000 -0.1074 Spin-dipolar contribution to J (Hz): -0.0144 0.0103 -0.0089 -0.0285 0.0134 -0.0184 -0.0309 -0.0006 -0.0119 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0653 -0.0943 -0.0944 -0.0943 0.2084 -0.0658 -0.0944 -0.0658 -0.1432 Total spin-spin coupling tensor J (Hz): -0.1496 0.0351 0.1271 -0.0084 0.0290 0.0364 0.0850 0.0431 -0.2035 Diagonalized JT*J matrix: J[10,13](DSO) 0.195 -2.065 -2.513 iso= -1.461 J[10,13](PSO) 0.025 2.010 2.360 iso= 1.465 J[10,13](FC) -0.107 -0.107 -0.107 iso= -0.107 J[10,13](SD) -0.019 0.000 0.006 iso= -0.004 J[10,13](SD/FC) -0.072 0.103 -0.031 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.021 -0.059 -0.286 iso= -0.108 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5837 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8997 0.9127 1.0228 -0.8147 -0.7165 -0.2441 -0.8644 -0.2844 -0.6673 Paramagnetic contribution to J (Hz): -0.7513 -0.9232 -1.0428 0.8235 0.6449 0.2294 0.8705 0.2710 0.5896 Fermi-contact contribution to J (Hz): 0.1112 0.0000 0.0000 0.0000 0.1112 0.0000 0.0000 0.0000 0.1112 Spin-dipolar contribution to J (Hz): 0.0201 -0.0010 -0.0009 0.0044 0.0120 0.0010 0.0029 0.0048 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0300 0.0268 0.0309 0.0268 -0.0198 -0.0159 0.0309 -0.0159 -0.0102 Total spin-spin coupling tensor J (Hz): 0.3098 0.0153 0.0099 0.0400 0.0320 -0.0297 0.0399 -0.0246 0.0329 Diagonalized JT*J matrix: J[10,15](DSO) -0.961 -0.426 0.903 iso= -0.161 J[10,15](PSO) 0.875 0.365 -0.756 iso= 0.161 J[10,15](FC) 0.111 0.111 0.111 iso= 0.111 J[10,15](SD) 0.014 0.008 0.020 iso= 0.014 J[10,15](SD/FC) -0.036 0.001 0.035 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.002 0.059 0.313 iso= 0.125 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9122 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1605 1.0817 0.7348 1.4758 -0.9020 1.3469 0.8829 1.2328 -1.7843 Paramagnetic contribution to J (Hz): 2.1316 -0.9848 -0.6915 -1.3918 0.9542 -1.2909 -0.8482 -1.1691 1.7404 Fermi-contact contribution to J (Hz): 0.9200 0.0000 0.0000 0.0000 0.9200 0.0000 0.0000 0.0000 0.9200 Spin-dipolar contribution to J (Hz): -0.0146 -0.0103 -0.0126 0.0059 -0.0179 -0.0096 -0.0047 -0.0139 0.0066 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0474 -0.0824 -0.0722 -0.0824 -0.1316 -0.1023 -0.0722 -0.1023 0.1790 Total spin-spin coupling tensor J (Hz): 0.8291 0.0042 -0.0414 0.0075 0.8228 -0.0559 -0.0422 -0.0524 1.0617 Diagonalized JT*J matrix: J[10,17](DSO) 0.253 -2.660 -2.440 iso= -1.616 J[10,17](PSO) -0.137 2.593 2.370 iso= 1.609 J[10,17](FC) 0.920 0.920 0.920 iso= 0.920 J[10,17](SD) -0.024 -0.015 0.012 iso= -0.009 J[10,17](SD/FC) -0.202 -0.016 0.218 iso= -0.000 --------------- --------------- --------------- --------------- J[10,17](Total) 0.810 0.823 1.080 iso= 0.905 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3304 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8401 1.5956 0.9426 1.6801 0.0304 1.2490 -0.7541 -0.9965 -2.0847 Paramagnetic contribution to J (Hz): 0.8367 -1.4563 -0.9385 -1.5552 0.0325 -1.2344 0.7735 1.0304 1.9854 Fermi-contact contribution to J (Hz): 3.6501 0.0000 0.0000 0.0000 3.6501 0.0000 0.0000 0.0000 3.6501 Spin-dipolar contribution to J (Hz): -0.0198 0.0048 0.0116 -0.0049 -0.0241 0.0055 -0.0061 -0.0155 0.0052 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0045 -0.0224 0.0530 -0.0224 -0.1071 -0.0582 0.0530 -0.0582 0.1025 Total spin-spin coupling tensor J (Hz): 3.6314 0.1217 0.0687 0.0976 3.5818 -0.0382 0.0663 -0.0399 3.6586 Diagonalized JT*J matrix: J[10,18](DSO) -1.963 -1.213 0.281 iso= -0.965 J[10,18](PSO) 1.873 1.167 -0.186 iso= 0.951 J[10,18](FC) 3.650 3.650 3.650 iso= 3.650 J[10,18](SD) -0.022 -0.001 -0.015 iso= -0.013 J[10,18](SD/FC) -0.071 0.068 0.003 iso= -0.000 --------------- --------------- --------------- --------------- J[10,18](Total) 3.466 3.671 3.734 iso= 3.624 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1978 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0689 -0.7868 -0.3691 1.0666 0.6961 1.9858 0.1044 0.3471 -2.3349 Paramagnetic contribution to J (Hz): 2.9547 0.7805 0.3611 -1.0292 -0.5236 -1.9262 -0.1194 -0.2554 2.2511 Fermi-contact contribution to J (Hz): -1.7098 0.0000 0.0000 0.0000 -1.7098 0.0000 0.0000 0.0000 -1.7098 Spin-dipolar contribution to J (Hz): 0.0319 -0.0084 -0.0133 -0.0289 0.0197 0.0107 -0.0225 0.0103 -0.0123 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3722 0.4021 0.0758 0.4021 -0.4003 0.0044 0.0758 0.0044 0.0281 Total spin-spin coupling tensor J (Hz): -1.4198 0.3873 0.0545 0.4106 -1.9179 0.0747 0.0383 0.1064 -1.7778 Diagonalized JT*J matrix: J[10,19](DSO) -1.903 -2.163 -0.642 iso= -1.569 J[10,19](PSO) 1.878 2.092 0.712 iso= 1.561 J[10,19](FC) -1.710 -1.710 -1.710 iso= -1.710 J[10,19](SD) 0.009 -0.002 0.032 iso= 0.013 J[10,19](SD/FC) 0.538 0.001 -0.539 iso= 0.000 --------------- --------------- --------------- --------------- J[10,19](Total) -1.186 -1.781 -2.148 iso= -1.705 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7816 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0089 1.0852 -0.3513 -1.8747 1.0610 -3.1596 3.8890 -12.7154 0.3075 Paramagnetic contribution to J (Hz): 4.9199 -1.5156 0.2181 1.2110 -0.0059 1.7561 -3.7127 10.6737 0.6368 Fermi-contact contribution to J (Hz): -13.2605 0.0000 0.0000 0.0000 -13.2605 0.0000 0.0000 0.0000 -13.2605 Spin-dipolar contribution to J (Hz): 0.0189 -0.2413 -0.5224 -0.5475 0.5550 0.3718 -0.1162 -0.4507 0.6613 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.4024 2.4190 1.9336 2.4190 -0.8856 0.0609 1.9336 0.0609 -1.5166 Total spin-spin coupling tensor J (Hz): -11.9283 1.7474 1.2780 1.2079 -12.5360 -0.9708 1.9937 -2.4314 -13.1715 Diagonalized JT*J matrix: J[11,12](DSO) -5.541 8.744 -7.844 iso= -1.547 J[11,12](PSO) 4.205 -5.991 7.337 iso= 1.850 J[11,12](FC) -13.261 -13.261 -13.261 iso= -13.261 J[11,12](SD) -0.284 0.650 0.869 iso= 0.412 J[11,12](SD/FC) 4.210 -1.285 -2.925 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -10.670 -11.142 -15.824 iso= -12.545 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5431 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1555 -0.5262 -0.5527 -0.7369 0.5720 0.2473 -1.0909 7.0907 1.2050 Paramagnetic contribution to J (Hz): 1.7501 0.5381 0.5360 0.7112 -0.3833 0.3177 1.0993 -6.4633 -0.9872 Fermi-contact contribution to J (Hz): 2.3475 0.0000 0.0000 0.0000 2.3475 0.0000 0.0000 0.0000 2.3475 Spin-dipolar contribution to J (Hz): -0.0083 -0.0254 0.0763 0.0482 0.1265 0.0036 -0.0224 0.0621 0.1245 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0466 -0.2895 -0.2687 -0.2895 0.0259 0.1802 -0.2687 0.1802 0.0207 Total spin-spin coupling tensor J (Hz): 1.8872 -0.3030 -0.2090 -0.2670 2.6886 0.7488 -0.2827 0.8696 2.7104 Diagonalized JT*J matrix: J[11,13](DSO) -2.284 -2.764 4.669 iso= -0.126 J[11,13](PSO) 1.925 2.379 -3.924 iso= 0.127 J[11,13](FC) 2.347 2.347 2.347 iso= 2.347 J[11,13](SD) 0.012 0.092 0.139 iso= 0.081 J[11,13](SD/FC) -0.205 -0.155 0.359 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 1.795 1.900 3.591 iso= 2.429 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8131 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2212 2.7218 0.5608 1.0359 -0.0564 0.5117 0.9525 2.1180 -1.9252 Paramagnetic contribution to J (Hz): 2.1602 -2.5848 -0.5026 -0.8601 0.0373 -0.4523 -0.8431 -2.0102 1.8549 Fermi-contact contribution to J (Hz): -0.4673 0.0000 0.0000 0.0000 -0.4673 0.0000 0.0000 0.0000 -0.4673 Spin-dipolar contribution to J (Hz): -0.0571 -0.0016 -0.0008 -0.0345 -0.0299 -0.0266 0.0023 -0.0249 -0.0100 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0297 -0.1134 -0.1071 -0.1134 -0.1398 -0.0931 -0.1071 -0.0931 0.1697 Total spin-spin coupling tensor J (Hz): -0.6149 0.0220 -0.0497 0.0279 -0.6561 -0.0604 0.0045 -0.0103 -0.3779 Diagonalized JT*J matrix: J[11,14](DSO) -2.404 -0.261 -1.537 iso= -1.401 J[11,14](PSO) 2.295 0.348 1.410 iso= 1.351 J[11,14](FC) -0.467 -0.467 -0.467 iso= -0.467 J[11,14](SD) -0.004 -0.067 -0.026 iso= -0.032 J[11,14](SD/FC) 0.210 -0.160 -0.050 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) -0.371 -0.608 -0.670 iso= -0.550 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3477 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3686 3.1862 -0.6667 -1.3543 1.4777 -0.0536 -1.9906 -1.9884 2.9213 Paramagnetic contribution to J (Hz): -1.6422 -2.8805 0.2951 1.5612 -1.8877 -0.0357 1.5996 1.8935 -3.2706 Fermi-contact contribution to J (Hz): -0.3461 0.0000 0.0000 0.0000 -0.3461 0.0000 0.0000 0.0000 -0.3461 Spin-dipolar contribution to J (Hz): 0.0233 -0.0694 -0.0974 0.1249 -0.0138 -0.0325 -0.0329 0.0296 -0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2998 0.3580 -0.5740 0.3580 -0.2990 -0.2174 -0.5740 -0.2174 -0.0010 Total spin-spin coupling tensor J (Hz): 0.7034 0.5943 -1.0429 0.6898 -1.0688 -0.3392 -0.9979 -0.2827 -0.7015 Diagonalized JT*J matrix: J[11,15](DSO) 1.176 1.891 3.700 iso= 2.256 J[11,15](PSO) -1.523 -2.349 -2.929 iso= -2.267 J[11,15](FC) -0.346 -0.346 -0.346 iso= -0.346 J[11,15](SD) -0.028 -0.041 0.074 iso= 0.001 J[11,15](SD/FC) -0.383 -0.345 0.728 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -1.104 -1.190 1.227 iso= -0.356 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8932 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4276 2.8116 0.0591 0.1710 -1.3893 -0.1101 -0.0092 -0.1068 -1.6214 Paramagnetic contribution to J (Hz): -0.2352 -2.6782 -0.0509 -0.0854 1.2782 0.0868 0.0023 0.0906 1.4912 Fermi-contact contribution to J (Hz): -0.0014 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0000 -0.0014 Spin-dipolar contribution to J (Hz): -0.0411 -0.0370 -0.0231 0.0045 -0.0198 -0.0249 0.0179 -0.0125 -0.0145 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1967 -0.0805 0.0512 -0.0805 0.0539 0.0103 0.0512 0.0103 0.1427 Total spin-spin coupling tensor J (Hz): -0.0468 0.0160 0.0364 0.0097 -0.0785 -0.0379 0.0622 -0.0184 -0.0036 Diagonalized JT*J matrix: J[11,16](DSO) -1.635 1.158 -2.106 iso= -0.861 J[11,16](PSO) 1.517 -0.972 1.989 iso= 0.845 J[11,16](FC) -0.001 -0.001 -0.001 iso= -0.001 J[11,16](SD) 0.000 -0.052 -0.023 iso= -0.025 J[11,16](SD/FC) 0.133 -0.169 0.036 iso= -0.000 --------------- --------------- --------------- --------------- J[11,16](Total) 0.014 -0.037 -0.106 iso= -0.043 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3104 0.4708 -0.0043 -0.4635 0.7835 0.4790 -0.3013 1.9382 -2.5121 Paramagnetic contribution to J (Hz): 3.1900 -0.4732 -0.0080 0.4809 -0.5738 -0.3707 0.2912 -1.8494 2.4456 Fermi-contact contribution to J (Hz): 1.8819 0.0000 0.0000 0.0000 1.8819 0.0000 0.0000 0.0000 1.8819 Spin-dipolar contribution to J (Hz): 0.0261 0.0076 0.0155 -0.0153 0.0078 -0.0183 -0.0054 0.0105 0.0178 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1128 0.0752 -0.1504 0.0752 -0.2252 -0.1056 -0.1504 -0.1056 0.1123 Total spin-spin coupling tensor J (Hz): 1.9004 0.0805 -0.1472 0.0773 1.8742 -0.0157 -0.1658 -0.0063 1.9456 Diagonalized JT*J matrix: J[11,17](DSO) -3.082 0.980 -2.937 iso= -1.680 J[11,17](PSO) 2.973 -0.754 2.842 iso= 1.687 J[11,17](FC) 1.882 1.882 1.882 iso= 1.882 J[11,17](SD) 0.029 0.007 0.016 iso= 0.017 J[11,17](SD/FC) -0.060 -0.234 0.294 iso= -0.000 --------------- --------------- --------------- --------------- J[11,17](Total) 1.742 1.880 2.098 iso= 1.907 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8813 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0826 1.0464 -0.0480 -0.5741 1.5440 -0.0418 0.0469 -1.9592 -2.5539 Paramagnetic contribution to J (Hz): 2.9257 -1.0304 0.0599 0.6185 -1.2610 -0.0152 -0.0538 1.9301 2.4146 Fermi-contact contribution to J (Hz): -0.4925 0.0000 0.0000 0.0000 -0.4925 0.0000 0.0000 0.0000 -0.4925 Spin-dipolar contribution to J (Hz): 0.0176 0.0066 -0.0027 -0.0250 -0.0127 0.0011 -0.0130 0.0061 -0.0071 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1425 -0.0483 0.0502 -0.0483 -0.1943 0.0470 0.0502 0.0470 0.0517 Total spin-spin coupling tensor J (Hz): -0.4892 -0.0257 0.0594 -0.0288 -0.4165 -0.0089 0.0303 0.0239 -0.5872 Diagonalized JT*J matrix: J[11,18](DSO) 0.927 -2.652 -2.368 iso= -1.364 J[11,18](PSO) -0.710 2.549 2.240 iso= 1.360 J[11,18](FC) -0.492 -0.492 -0.492 iso= -0.492 J[11,18](SD) -0.004 0.002 -0.000 iso= -0.001 J[11,18](SD/FC) -0.128 0.113 0.015 iso= -0.000 --------------- --------------- --------------- --------------- J[11,18](Total) -0.407 -0.480 -0.606 iso= -0.498 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0735 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.4287 -0.2354 -0.2588 -0.2598 -5.1077 0.2571 -0.2859 0.8175 3.2031 Paramagnetic contribution to J (Hz): 5.0898 0.2487 0.3433 0.2619 4.8343 -0.0555 0.3897 -0.5856 -2.5950 Fermi-contact contribution to J (Hz): 12.2528 0.0000 0.0000 0.0000 12.2528 0.0000 0.0000 0.0000 12.2528 Spin-dipolar contribution to J (Hz): 0.0673 -0.0116 -0.0171 -0.0016 0.0298 -0.0335 -0.0261 -0.0296 -0.0277 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0316 -0.3045 -0.4762 -0.3045 -0.1493 -0.7061 -0.4762 -0.7061 0.1174 Total spin-spin coupling tensor J (Hz): 12.0128 -0.3027 -0.4089 -0.3040 11.8599 -0.5380 -0.3986 -0.5038 12.9507 Diagonalized JT*J matrix: J[12,13](DSO) -4.033 -5.067 1.766 iso= -2.444 J[12,13](PSO) 4.033 4.745 -1.449 iso= 2.443 J[12,13](FC) 12.253 12.253 12.253 iso= 12.253 J[12,13](SD) 0.001 0.060 0.009 iso= 0.023 J[12,13](SD/FC) -0.903 0.258 0.644 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 11.352 12.249 13.222 iso= 12.274 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8821 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0130 0.7412 2.7023 1.0932 -2.1516 1.8756 1.1701 0.5477 -0.1157 Paramagnetic contribution to J (Hz): 1.9830 -0.6812 -2.5744 -0.9831 2.0835 -1.7779 -1.0001 -0.4968 0.0921 Fermi-contact contribution to J (Hz): -0.5573 0.0000 0.0000 0.0000 -0.5573 0.0000 0.0000 0.0000 -0.5573 Spin-dipolar contribution to J (Hz): -0.0542 -0.0086 -0.0028 0.0043 -0.0051 -0.0219 -0.0227 -0.0224 -0.0243 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0280 -0.1362 -0.1241 -0.1362 0.1651 -0.0457 -0.1241 -0.0457 -0.1370 Total spin-spin coupling tensor J (Hz): -0.6694 -0.0848 0.0010 -0.0218 -0.4654 0.0301 0.0233 -0.0172 -0.7421 Diagonalized JT*J matrix: J[12,14](DSO) -2.623 -0.621 -1.036 iso= -1.427 J[12,14](PSO) 2.514 0.695 0.950 iso= 1.386 J[12,14](FC) -0.557 -0.557 -0.557 iso= -0.557 J[12,14](SD) -0.007 -0.058 -0.019 iso= -0.028 J[12,14](SD/FC) 0.221 -0.139 -0.082 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -0.453 -0.679 -0.745 iso= -0.626 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4965 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3679 -0.7091 3.1414 -1.9157 2.2974 -1.6803 -1.3983 -0.0420 1.0866 Paramagnetic contribution to J (Hz): -1.7138 0.4217 -2.9512 1.6123 -2.6066 1.6283 1.5110 -0.0152 -1.4614 Fermi-contact contribution to J (Hz): -0.1200 0.0000 0.0000 0.0000 -0.1200 0.0000 0.0000 0.0000 -0.1200 Spin-dipolar contribution to J (Hz): 0.0457 -0.0749 -0.0596 -0.0395 -0.0135 0.0269 0.0916 -0.0116 0.0112 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2563 -0.4335 0.2565 -0.4335 0.0046 -0.1258 0.2565 -0.1258 -0.2610 Total spin-spin coupling tensor J (Hz): 0.8361 -0.7957 0.3871 -0.7763 -0.4380 -0.1510 0.4608 -0.1946 -0.7447 Diagonalized JT*J matrix: J[12,15](DSO) 0.908 1.190 3.654 iso= 1.917 J[12,15](PSO) -1.281 -1.570 -2.931 iso= -1.927 J[12,15](FC) -0.120 -0.120 -0.120 iso= -0.120 J[12,15](SD) -0.019 -0.018 0.081 iso= 0.014 J[12,15](SD/FC) -0.279 -0.332 0.610 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.791 -0.850 1.295 iso= -0.116 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0351 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5189 0.1070 2.6118 0.0425 -1.6906 -0.0740 0.1094 -0.1155 -1.4389 Paramagnetic contribution to J (Hz): -0.3438 -0.0974 -2.5094 -0.0427 1.5743 0.0626 -0.0527 0.0958 1.3252 Fermi-contact contribution to J (Hz): 0.0338 0.0000 0.0000 0.0000 0.0338 0.0000 0.0000 0.0000 0.0338 Spin-dipolar contribution to J (Hz): -0.0368 -0.0222 -0.0313 0.0166 -0.0140 -0.0097 0.0101 -0.0202 -0.0165 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1830 0.0308 -0.0598 0.0308 0.1241 0.0101 -0.0598 0.0101 0.0587 Total spin-spin coupling tensor J (Hz): -0.0109 0.0183 0.0114 0.0473 0.0276 -0.0110 0.0070 -0.0298 -0.0376 Diagonalized JT*J matrix: J[12,16](DSO) -0.178 -2.030 -0.403 iso= -0.870 J[12,16](PSO) 0.190 1.888 0.478 iso= 0.852 J[12,16](FC) 0.034 0.034 0.034 iso= 0.034 J[12,16](SD) -0.014 -0.026 -0.027 iso= -0.022 J[12,16](SD/FC) -0.038 0.091 -0.053 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.006 -0.043 0.029 iso= -0.007 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8099 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2234 0.5675 0.5236 -0.1765 -1.0197 3.3925 -0.2438 1.5580 -0.2688 Paramagnetic contribution to J (Hz): 3.0665 -0.5549 -0.5209 0.1929 1.1475 -3.1660 0.2513 -1.3117 0.3090 Fermi-contact contribution to J (Hz): 0.0038 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.0038 Spin-dipolar contribution to J (Hz): 0.0200 0.0211 0.0139 -0.0109 -0.0177 -0.0219 -0.0114 -0.0151 -0.0100 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2406 0.0246 0.0043 0.0246 -0.1141 -0.1502 0.0043 -0.1502 -0.1265 Total spin-spin coupling tensor J (Hz): 0.1076 0.0584 0.0209 0.0302 -0.0002 0.0544 0.0004 0.0810 -0.0925 Diagonalized JT*J matrix: J[12,17](DSO) 0.169 -1.746 -2.935 iso= -1.504 J[12,17](PSO) 0.015 1.676 2.832 iso= 1.508 J[12,17](FC) 0.004 0.004 0.004 iso= 0.004 J[12,17](SD) -0.023 0.006 0.009 iso= -0.003 J[12,17](SD/FC) -0.151 0.055 0.096 iso= 0.000 --------------- --------------- --------------- --------------- J[12,17](Total) 0.014 -0.005 0.006 iso= 0.005 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7090 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5701 1.2398 1.1406 -0.1535 3.3027 3.9964 -0.1041 -1.6586 0.0719 Paramagnetic contribution to J (Hz): -0.8567 -1.1135 -1.0901 0.2547 -2.8074 -3.7049 0.1383 1.8523 -0.3032 Fermi-contact contribution to J (Hz): -0.2980 0.0000 0.0000 0.0000 -0.2980 0.0000 0.0000 0.0000 -0.2980 Spin-dipolar contribution to J (Hz): 0.0011 0.0115 -0.0205 0.0261 0.0692 -0.0322 -0.0096 0.0669 0.0350 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1265 0.1137 0.1057 0.1137 0.3988 0.2193 0.1057 0.2193 -0.2723 Total spin-spin coupling tensor J (Hz): -0.7100 0.2515 0.1357 0.2410 0.6653 0.4786 0.1303 0.4799 -0.7665 Diagonalized JT*J matrix: J[12,18](DSO) 0.572 3.792 -0.419 iso= 1.315 J[12,18](PSO) -0.871 -3.207 0.111 iso= -1.322 J[12,18](FC) -0.298 -0.298 -0.298 iso= -0.298 J[12,18](SD) -0.010 0.078 0.037 iso= 0.035 J[12,18](SD/FC) -0.129 0.490 -0.360 iso= 0.000 --------------- --------------- --------------- --------------- J[12,18](Total) -0.737 0.855 -0.929 iso= -0.270 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1142 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4005 -1.0513 -1.5281 -1.6734 -0.3506 2.4802 -0.2556 0.1150 -1.5259 Paramagnetic contribution to J (Hz): 1.3257 0.9565 1.4714 1.5468 0.4034 -2.4008 0.2224 -0.0671 1.4442 Fermi-contact contribution to J (Hz): 0.1297 0.0000 0.0000 0.0000 0.1297 0.0000 0.0000 0.0000 0.1297 Spin-dipolar contribution to J (Hz): -0.0315 -0.0281 -0.0146 0.0393 -0.0260 -0.0004 0.0273 -0.0065 0.0039 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0477 0.0679 0.0228 0.0679 -0.0697 -0.0656 0.0228 -0.0656 0.0221 Total spin-spin coupling tensor J (Hz): 0.0711 -0.0549 -0.0485 -0.0194 0.0867 0.0135 0.0168 -0.0242 0.0739 Diagonalized JT*J matrix: J[12,19](DSO) -2.335 -2.303 1.362 iso= -1.092 J[12,19](PSO) 2.196 2.197 -1.219 iso= 1.058 J[12,19](FC) 0.130 0.130 0.130 iso= 0.130 J[12,19](SD) -0.023 0.002 -0.033 iso= -0.018 J[12,19](SD/FC) 0.071 0.055 -0.125 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) 0.038 0.080 0.114 iso= 0.077 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5080 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5356 2.0249 -4.3070 3.1020 -0.2082 -2.2589 2.0268 0.5731 -2.5995 Paramagnetic contribution to J (Hz): -1.8509 -1.5839 4.1310 -2.6759 -0.0195 2.2371 -2.1461 -0.6464 2.2065 Fermi-contact contribution to J (Hz): 3.9233 0.0000 0.0000 0.0000 3.9233 0.0000 0.0000 0.0000 3.9233 Spin-dipolar contribution to J (Hz): 0.1894 0.0062 -0.0728 0.0905 0.0047 -0.0486 0.0156 0.1216 0.1572 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3230 0.5060 0.1672 0.5060 0.5800 -0.0493 0.1672 -0.0493 -0.2571 Total spin-spin coupling tensor J (Hz): 4.4744 0.9532 -0.0817 1.0226 4.2803 -0.1197 0.0635 -0.0009 3.4305 Diagonalized JT*J matrix: J[13,14](DSO) -1.730 -2.490 3.948 iso= -0.091 J[13,14](PSO) 1.484 2.083 -3.232 iso= 0.112 J[13,14](FC) 3.923 3.923 3.923 iso= 3.923 J[13,14](SD) 0.105 0.091 0.155 iso= 0.117 J[13,14](SD/FC) -0.421 -0.156 0.577 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 3.363 3.452 5.371 iso= 4.062 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6142 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8621 0.1187 -2.1120 -1.5848 -2.0607 2.1726 -1.8741 0.0888 0.5887 Paramagnetic contribution to J (Hz): 1.8443 -0.2521 1.8854 1.4724 1.9671 -2.0628 1.6989 0.0469 -0.5319 Fermi-contact contribution to J (Hz): -2.4125 0.0000 0.0000 0.0000 -2.4125 0.0000 0.0000 0.0000 -2.4125 Spin-dipolar contribution to J (Hz): -0.0547 0.0350 -0.0010 -0.0525 -0.0114 0.0026 0.0342 -0.0444 -0.0247 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2959 -0.1953 -0.2821 -0.1953 -0.2908 -0.1404 -0.2821 -0.1404 -0.0050 Total spin-spin coupling tensor J (Hz): -2.1891 -0.2937 -0.5097 -0.3602 -2.8083 -0.0280 -0.4231 -0.0491 -2.3854 Diagonalized JT*J matrix: J[13,15](DSO) 1.253 -2.317 -2.271 iso= -1.111 J[13,15](PSO) -0.995 2.155 2.119 iso= 1.093 J[13,15](FC) -2.412 -2.412 -2.412 iso= -2.412 J[13,15](SD) -0.060 0.007 -0.038 iso= -0.030 J[13,15](SD/FC) 0.456 -0.011 -0.445 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -1.758 -2.578 -3.047 iso= -2.461 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1436 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0990 0.1698 -2.9449 -0.2235 -2.5495 0.3091 -0.4957 -0.1420 -1.8056 Paramagnetic contribution to J (Hz): 0.0221 -0.2252 2.8152 0.2185 2.4555 -0.2861 0.4185 0.1724 1.7491 Fermi-contact contribution to J (Hz): -2.2390 0.0000 0.0000 0.0000 -2.2390 0.0000 0.0000 0.0000 -2.2390 Spin-dipolar contribution to J (Hz): 0.0341 0.0266 -0.0003 0.0053 0.0304 0.0385 -0.0104 0.0024 -0.0102 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5857 -0.0740 -0.0371 -0.0740 0.2998 0.3873 -0.0371 0.3873 0.2860 Total spin-spin coupling tensor J (Hz): -2.6696 -0.1028 -0.1670 -0.0737 -2.0027 0.4488 -0.1246 0.4201 -2.0197 Diagonalized JT*J matrix: J[13,16](DSO) -1.678 -1.842 -0.736 iso= -1.419 J[13,16](PSO) 1.662 1.761 0.804 iso= 1.409 J[13,16](FC) -2.239 -2.239 -2.239 iso= -2.239 J[13,16](SD) 0.029 -0.004 0.029 iso= 0.018 J[13,16](SD/FC) 0.675 -0.115 -0.559 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -1.552 -2.439 -2.701 iso= -2.231 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4189 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2287 0.9240 -0.4416 0.8788 4.3887 -5.4433 -0.2154 1.9730 -2.0250 Paramagnetic contribution to J (Hz): 0.7672 -0.9123 0.4553 -0.8799 -3.5377 5.1066 0.2019 -2.2031 1.6800 Fermi-contact contribution to J (Hz): 4.8685 0.0000 0.0000 0.0000 4.8685 0.0000 0.0000 0.0000 4.8685 Spin-dipolar contribution to J (Hz): 0.0066 -0.0263 -0.0698 -0.0074 0.2255 -0.0060 0.0869 -0.0261 0.1729 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2066 0.3093 -0.0903 0.3093 0.5036 -0.0728 -0.0903 -0.0728 -0.2970 Total spin-spin coupling tensor J (Hz): 4.2070 0.2948 -0.1463 0.3009 6.4485 -0.4155 -0.0169 -0.3291 4.3994 Diagonalized JT*J matrix: J[13,17](DSO) -1.426 -2.376 4.937 iso= 0.378 J[13,17](PSO) 0.989 1.966 -4.046 iso= -0.364 J[13,17](FC) 4.868 4.868 4.868 iso= 4.868 J[13,17](SD) 0.021 0.163 0.221 iso= 0.135 J[13,17](SD/FC) -0.290 -0.283 0.574 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 4.162 4.339 6.554 iso= 5.018 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0695 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.0964 1.2274 -1.2404 0.7206 -2.2335 -4.4982 -0.5126 -3.1168 0.1344 Paramagnetic contribution to J (Hz): 4.7380 -1.2020 1.2450 -0.6788 2.4099 4.0024 0.4788 2.6392 0.0181 Fermi-contact contribution to J (Hz): 11.8897 0.0000 0.0000 0.0000 11.8897 0.0000 0.0000 0.0000 11.8897 Spin-dipolar contribution to J (Hz): 0.0685 0.0081 0.0072 0.0040 -0.0125 0.0282 -0.0232 0.0360 0.0212 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1909 0.3774 -0.3194 0.3774 -0.6982 0.1551 -0.3194 0.1551 0.5072 Total spin-spin coupling tensor J (Hz): 11.7907 0.4108 -0.3076 0.4232 11.3554 -0.3125 -0.3764 -0.2865 12.5705 Diagonalized JT*J matrix: J[13,18](DSO) -4.101 -4.934 1.839 iso= -2.399 J[13,18](PSO) 4.068 4.603 -1.505 iso= 2.389 J[13,18](FC) 11.890 11.890 11.890 iso= 11.890 J[13,18](SD) 0.006 0.054 0.017 iso= 0.026 J[13,18](SD/FC) -0.765 0.177 0.589 iso= -0.000 --------------- --------------- --------------- --------------- J[13,18](Total) 11.098 11.790 12.829 iso= 11.906 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7761 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5965 -1.5548 2.0751 -1.5111 -0.2038 -2.7687 -0.0073 -0.2937 -1.6399 Paramagnetic contribution to J (Hz): 1.5598 1.4259 -1.9896 1.3092 0.2447 2.6693 0.0875 0.2389 1.5454 Fermi-contact contribution to J (Hz): -0.5660 0.0000 0.0000 0.0000 -0.5660 0.0000 0.0000 0.0000 -0.5660 Spin-dipolar contribution to J (Hz): -0.0612 0.0065 -0.0022 -0.0095 -0.0455 0.0075 -0.0352 0.0168 -0.0004 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0500 0.1380 0.0096 0.1380 0.0264 0.1540 0.0096 0.1540 -0.0763 Total spin-spin coupling tensor J (Hz): -0.6139 0.0156 0.0928 -0.0733 -0.5442 0.0620 0.0547 0.1160 -0.7371 Diagonalized JT*J matrix: J[13,19](DSO) -1.597 -0.198 -1.645 iso= -1.147 J[13,19](PSO) 1.553 0.275 1.522 iso= 1.117 J[13,19](FC) -0.566 -0.566 -0.566 iso= -0.566 J[13,19](SD) -0.031 -0.066 -0.010 iso= -0.036 J[13,19](SD/FC) 0.132 -0.025 -0.107 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.510 -0.581 -0.805 iso= -0.632 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1105 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0029 0.2420 0.1866 1.0097 -1.5870 3.5425 0.9644 3.5019 -1.4410 Paramagnetic contribution to J (Hz): 5.3957 -0.6658 -0.6082 -1.2819 1.3536 -3.4671 -1.2327 -3.4188 1.2322 Fermi-contact contribution to J (Hz): 18.5911 0.0000 0.0000 0.0000 18.5911 0.0000 0.0000 0.0000 18.5911 Spin-dipolar contribution to J (Hz): 0.4561 -0.0140 -0.0293 -0.0542 0.0854 0.1455 -0.0704 0.1429 0.0892 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5701 0.7553 0.8013 0.7553 0.3089 -0.1470 0.8013 -0.1470 0.2611 Total spin-spin coupling tensor J (Hz): 17.8700 0.3174 0.3503 0.4289 18.7520 0.0740 0.4626 0.0790 18.7326 Diagonalized JT*J matrix: J[14,15](DSO) -5.240 -5.039 1.249 iso= -3.010 J[14,15](PSO) 5.088 4.739 -1.845 iso= 2.661 J[14,15](FC) 18.591 18.591 18.591 iso= 18.591 J[14,15](SD) 0.462 -0.057 0.226 iso= 0.210 J[14,15](SD/FC) -1.284 0.433 0.851 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 17.616 18.666 19.072 iso= 18.452 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4385 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3318 -4.9233 -5.0908 0.1754 -0.1200 1.3973 0.1104 1.5015 0.0783 Paramagnetic contribution to J (Hz): 0.8247 4.4031 4.5629 -1.0962 -0.0353 -1.0307 -1.0384 -1.1445 -0.1877 Fermi-contact contribution to J (Hz): 11.4109 0.0000 0.0000 0.0000 11.4109 0.0000 0.0000 0.0000 11.4109 Spin-dipolar contribution to J (Hz): 0.0559 -0.3608 -0.3760 0.2500 -0.0327 0.1351 0.2409 0.1577 -0.0232 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0331 0.1938 0.2023 0.1938 -0.0043 -0.1317 0.2023 -0.1317 -0.0290 Total spin-spin coupling tensor J (Hz): 10.9927 -0.6872 -0.7016 -0.4769 11.2186 0.3700 -0.4847 0.3829 11.2494 Diagonalized JT*J matrix: J[14,16](DSO) -3.657 -1.473 3.757 iso= -0.458 J[14,16](PSO) 2.430 0.978 -2.807 iso= 0.201 J[14,16](FC) 11.411 11.411 11.411 iso= 11.411 J[14,16](SD) -0.005 -0.175 0.180 iso= -0.000 J[14,16](SD/FC) 0.236 0.115 -0.352 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 10.415 10.857 12.188 iso= 11.154 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4004 0.8334 1.1059 -3.6559 0.8937 -1.9038 -1.9110 0.3380 0.5980 Paramagnetic contribution to J (Hz): -2.0199 -1.2674 -1.0213 3.1958 -0.9863 1.8430 1.9590 -0.3841 -0.9235 Fermi-contact contribution to J (Hz): -0.1593 0.0000 0.0000 0.0000 -0.1593 0.0000 0.0000 0.0000 -0.1593 Spin-dipolar contribution to J (Hz): 0.0645 -0.1183 -0.0108 0.0415 0.0374 0.0584 0.0553 0.0037 0.0239 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2766 -0.2782 -0.0413 -0.2782 -0.1130 -0.1392 -0.0413 -0.1392 -0.1636 Total spin-spin coupling tensor J (Hz): 0.5624 -0.8305 0.0325 -0.6968 -0.3275 -0.1416 0.0620 -0.1817 -0.6244 Diagonalized JT*J matrix: J[14,17](DSO) 1.233 -0.274 2.933 iso= 1.297 J[14,17](PSO) -1.563 0.014 -2.380 iso= -1.310 J[14,17](FC) -0.159 -0.159 -0.159 iso= -0.159 J[14,17](SD) -0.013 0.050 0.089 iso= 0.042 J[14,17](SD/FC) -0.062 -0.267 0.329 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -0.564 -0.636 0.811 iso= -0.130 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9891 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3687 1.0596 1.0222 -2.3680 -1.3267 -2.0360 3.0547 0.0732 1.7505 Paramagnetic contribution to J (Hz): 0.4863 -1.2433 -0.6979 2.1558 1.1954 1.8788 -2.7255 -0.2042 -1.7352 Fermi-contact contribution to J (Hz): -0.1700 0.0000 0.0000 0.0000 -0.1700 0.0000 0.0000 0.0000 -0.1700 Spin-dipolar contribution to J (Hz): 0.0059 0.0211 0.0581 0.0014 0.0198 -0.0228 0.0248 0.0224 0.0172 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1580 0.0773 0.0413 0.0773 -0.1185 0.0544 0.0413 0.0544 0.2765 Total spin-spin coupling tensor J (Hz): -0.2044 -0.0852 0.4237 -0.1335 -0.3999 -0.1257 0.3954 -0.0542 0.1390 Diagonalized JT*J matrix: J[14,18](DSO) 0.288 1.388 -1.621 iso= 0.018 J[14,18](PSO) -0.064 -1.396 1.406 iso= -0.018 J[14,18](FC) -0.170 -0.170 -0.170 iso= -0.170 J[14,18](SD) 0.013 0.028 0.002 iso= 0.014 J[14,18](SD/FC) -0.195 0.283 -0.088 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.127 0.133 -0.471 iso= -0.155 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9533 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3064 0.2788 0.9303 -1.6741 -1.4143 -0.7529 0.1365 0.0359 -1.1900 Paramagnetic contribution to J (Hz): -0.2019 -0.3373 -0.8983 1.6108 1.3828 0.7409 -0.0926 -0.0499 1.1503 Fermi-contact contribution to J (Hz): 0.0225 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 0.0000 0.0225 Spin-dipolar contribution to J (Hz): 0.0059 0.0119 0.0024 -0.0125 -0.0005 0.0001 -0.0036 0.0079 0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0765 0.0120 -0.0149 0.0120 0.0157 -0.0161 -0.0149 -0.0161 0.0608 Total spin-spin coupling tensor J (Hz): 0.0565 -0.0346 0.0195 -0.0637 0.0062 -0.0279 0.0254 -0.0222 0.0527 Diagonalized JT*J matrix: J[14,19](DSO) -1.722 -1.225 0.649 iso= -0.766 J[14,19](PSO) 1.670 1.191 -0.529 iso= 0.777 J[14,19](FC) 0.023 0.023 0.023 iso= 0.023 J[14,19](SD) 0.003 0.007 0.004 iso= 0.005 J[14,19](SD/FC) 0.010 0.034 -0.044 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.017 0.029 0.102 iso= 0.038 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8743 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2338 8.7422 8.6815 2.0592 -4.8461 1.6343 1.8962 1.4650 -5.0380 Paramagnetic contribution to J (Hz): 1.3435 -7.3191 -7.3076 -1.5186 4.6826 -0.5600 -1.4238 -0.4151 4.8603 Fermi-contact contribution to J (Hz): 2.4678 0.0000 0.0000 0.0000 2.4678 0.0000 0.0000 0.0000 2.4678 Spin-dipolar contribution to J (Hz): 0.5791 0.6359 0.6265 -0.7814 0.2297 0.4320 -0.8146 0.3946 0.2470 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.7142 0.2596 0.4055 0.2596 0.9104 -2.7228 0.4055 -2.7228 0.8038 Total spin-spin coupling tensor J (Hz): 2.9099 2.3186 2.4059 0.0187 3.4444 -1.2165 0.0632 -1.2784 3.3409 Diagonalized JT*J matrix: J[15,16](DSO) -8.035 -6.492 4.878 iso= -3.217 J[15,16](PSO) 8.127 5.259 -2.499 iso= 3.629 J[15,16](FC) 2.468 2.468 2.468 iso= 2.468 J[15,16](SD) 0.714 -0.175 0.517 iso= 0.352 J[15,16](SD/FC) -2.207 3.582 -1.375 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 1.066 4.641 3.988 iso= 3.232 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6586 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2166 -0.4858 -0.5752 -1.0253 -0.0759 1.4252 -0.7098 1.1383 -1.1114 Paramagnetic contribution to J (Hz): 2.1843 0.4006 0.5352 0.9516 0.1326 -1.3502 0.6728 -1.0607 1.0877 Fermi-contact contribution to J (Hz): 0.0909 0.0000 0.0000 0.0000 0.0909 0.0000 0.0000 0.0000 0.0909 Spin-dipolar contribution to J (Hz): -0.0119 0.0566 0.0205 -0.0108 -0.0029 -0.0010 -0.0041 0.0101 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1399 0.0944 0.0209 0.0944 0.0548 0.0362 0.0209 0.0362 0.0851 Total spin-spin coupling tensor J (Hz): -0.0933 0.0657 0.0014 0.0099 0.1994 0.1103 -0.0202 0.1239 0.1466 Diagonalized JT*J matrix: J[15,17](DSO) -1.972 -2.358 0.927 iso= -1.135 J[15,17](PSO) 1.897 2.320 -0.812 iso= 1.135 J[15,17](FC) 0.091 0.091 0.091 iso= 0.091 J[15,17](SD) -0.004 -0.013 -0.003 iso= -0.007 J[15,17](SD/FC) 0.041 -0.125 0.084 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 0.053 -0.086 0.286 iso= 0.084 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8473 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0067 -0.5458 -0.6543 -1.0257 1.6635 1.4110 0.8105 -1.1097 -0.9514 Paramagnetic contribution to J (Hz): 0.9828 0.4240 0.6221 0.8694 -1.5380 -1.3811 -0.8207 1.1554 0.8260 Fermi-contact contribution to J (Hz): 0.1163 0.0000 0.0000 0.0000 0.1163 0.0000 0.0000 0.0000 0.1163 Spin-dipolar contribution to J (Hz): 0.0141 -0.0245 -0.0479 -0.0128 -0.0069 -0.0021 0.0025 -0.0356 0.0070 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1102 0.0132 0.0175 0.0132 0.1360 -0.0337 0.0175 -0.0337 -0.0257 Total spin-spin coupling tensor J (Hz): -0.0037 -0.1332 -0.0625 -0.1560 0.3709 -0.0058 0.0098 -0.0236 -0.0279 Diagonalized JT*J matrix: J[15,18](DSO) -1.218 -0.932 1.855 iso= -0.098 J[15,18](PSO) 1.114 0.811 -1.654 iso= 0.090 J[15,18](FC) 0.116 0.116 0.116 iso= 0.116 J[15,18](SD) 0.029 -0.022 0.007 iso= 0.005 J[15,18](SD/FC) -0.055 -0.039 0.094 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) -0.014 -0.066 0.419 iso= 0.113 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7502 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4228 -0.0787 -0.1262 -2.1107 -0.7445 0.3007 -1.2021 0.4175 -1.1458 Paramagnetic contribution to J (Hz): 0.4892 -0.0114 0.1067 2.0261 0.7418 -0.2696 1.1628 -0.3881 1.0987 Fermi-contact contribution to J (Hz): 0.0566 0.0000 0.0000 0.0000 0.0566 0.0000 0.0000 0.0000 0.0566 Spin-dipolar contribution to J (Hz): -0.0192 -0.0045 0.0068 0.0137 -0.0432 -0.0075 0.0168 -0.0297 -0.0079 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0062 0.0118 -0.0114 0.0118 -0.0184 -0.0042 -0.0114 -0.0042 0.0246 Total spin-spin coupling tensor J (Hz): 0.0976 -0.0827 -0.0241 -0.0591 -0.0078 0.0194 -0.0339 -0.0044 0.0262 Diagonalized JT*J matrix: J[16,17](DSO) -1.523 -1.515 0.725 iso= -0.771 J[16,17](PSO) 1.472 1.448 -0.591 iso= 0.777 J[16,17](FC) 0.057 0.057 0.057 iso= 0.057 J[16,17](SD) -0.009 -0.024 -0.038 iso= -0.023 J[16,17](SD/FC) 0.011 0.003 -0.014 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 0.007 -0.031 0.139 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2784 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0440 -0.0032 -0.0289 -2.2238 -0.4964 0.0825 1.2931 -0.5543 -1.0561 Paramagnetic contribution to J (Hz): 0.0419 -0.0800 0.0438 2.0942 0.5027 -0.0938 -1.2774 0.5601 0.9610 Fermi-contact contribution to J (Hz): 0.2803 0.0000 0.0000 0.0000 0.2803 0.0000 0.0000 0.0000 0.2803 Spin-dipolar contribution to J (Hz): -0.0119 -0.0226 -0.0019 -0.0096 0.0289 0.0367 -0.0015 0.0180 0.0425 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0369 0.0111 0.0439 0.0111 -0.0570 -0.0467 0.0439 -0.0467 0.0201 Total spin-spin coupling tensor J (Hz): 0.3912 -0.0947 0.0568 -0.1281 0.2586 -0.0213 0.0581 -0.0229 0.2478 Diagonalized JT*J matrix: J[16,18](DSO) -1.377 -1.182 1.051 iso= -0.503 J[16,18](PSO) 1.307 1.103 -0.905 iso= 0.502 J[16,18](FC) 0.280 0.280 0.280 iso= 0.280 J[16,18](SD) -0.004 0.058 0.005 iso= 0.020 J[16,18](SD/FC) -0.013 -0.026 0.039 iso= -0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 0.193 0.233 0.471 iso= 0.299 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7673 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0206 -2.4034 -4.3864 -0.3836 -6.7949 -2.1860 1.5390 6.8494 8.1269 Paramagnetic contribution to J (Hz): 4.9737 2.6353 3.6972 0.7550 6.0572 2.5396 -1.8252 -5.9632 -5.4751 Fermi-contact contribution to J (Hz): -19.0060 0.0000 0.0000 0.0000 -19.0060 0.0000 0.0000 0.0000 -19.0060 Spin-dipolar contribution to J (Hz): 0.1279 0.4599 -0.4179 0.6079 0.5233 -0.2460 0.1034 0.4307 0.6796 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.6708 -3.1323 0.8745 -3.1323 -0.4663 -0.5068 0.8745 -0.5068 -1.2046 Total spin-spin coupling tensor J (Hz): -18.2542 -2.4405 -0.2325 -2.1530 -19.6867 -0.3991 0.6917 0.8101 -16.8793 Diagonalized JT*J matrix: J[17,18](DSO) -5.426 8.653 -7.915 iso= -1.563 J[17,18](PSO) 4.057 -5.845 7.345 iso= 1.852 J[17,18](FC) -19.006 -19.006 -19.006 iso= -19.006 J[17,18](SD) -0.278 0.713 0.896 iso= 0.444 J[17,18](SD/FC) 4.101 -1.388 -2.713 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) -16.552 -16.874 -21.395 iso= -18.273 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5025 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.6383 2.3085 3.6371 -3.4342 -2.7445 -2.4912 0.6480 0.3164 -0.3515 Paramagnetic contribution to J (Hz): -1.9258 -2.4385 -3.1872 3.2460 2.3830 2.4466 -0.2193 -0.3859 0.0859 Fermi-contact contribution to J (Hz): 5.7374 0.0000 0.0000 0.0000 5.7374 0.0000 0.0000 0.0000 5.7374 Spin-dipolar contribution to J (Hz): 0.2006 0.0284 0.0753 -0.0563 0.1657 -0.0075 0.0440 0.1727 0.0657 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1721 -0.4227 0.1407 -0.4227 0.0098 -0.3586 0.1407 -0.3586 0.1623 Total spin-spin coupling tensor J (Hz): 6.4785 -0.5242 0.6658 -0.6671 5.5515 -0.4107 0.6134 -0.2554 5.7000 Diagonalized JT*J matrix: J[17,19](DSO) -2.465 -1.495 3.502 iso= -0.153 J[17,19](PSO) 2.170 1.088 -2.715 iso= 0.181 J[17,19](FC) 5.737 5.737 5.737 iso= 5.737 J[17,19](SD) 0.191 0.050 0.190 iso= 0.144 J[17,19](SD/FC) -0.377 -0.040 0.417 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 5.257 5.341 7.132 iso= 5.910 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6729 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1826 1.1505 -3.4793 -3.9687 -2.9501 2.2426 -0.6134 -0.0439 -1.5645 Paramagnetic contribution to J (Hz): -1.5464 -1.3672 3.2161 3.7106 2.6715 -2.1897 0.3398 0.1561 1.2510 Fermi-contact contribution to J (Hz): 2.1590 0.0000 0.0000 0.0000 2.1590 0.0000 0.0000 0.0000 2.1590 Spin-dipolar contribution to J (Hz): 0.0845 0.0887 -0.0309 -0.0881 0.0343 0.0097 -0.0011 -0.1334 -0.0194 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5659 -0.5446 -0.2097 -0.5446 0.2767 0.1909 -0.2097 0.1909 0.2892 Total spin-spin coupling tensor J (Hz): 2.3138 -0.6727 -0.5039 -0.8909 2.1913 0.2535 -0.4844 0.1697 2.1153 Diagonalized JT*J matrix: J[18,19](DSO) -2.028 -3.041 2.736 iso= -0.777 J[18,19](PSO) 1.894 2.653 -2.171 iso= 0.792 J[18,19](FC) 2.159 2.159 2.159 iso= 2.159 J[18,19](SD) 0.022 0.047 0.030 iso= 0.033 J[18,19](SD/FC) -0.637 0.130 0.508 iso= -0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 1.410 1.948 3.263 iso= 2.207 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 8 H 9 H 10 H 11 H 12 H 13 H 8 H 0.000 2.204 5.658 1.082 -0.568 0.167 9 H 2.204 0.000 -18.699 6.252 12.335 -0.281 10 H 5.658 -18.699 0.000 1.459 5.810 -0.108 11 H 1.082 6.252 1.459 0.000 -12.545 2.429 12 H -0.568 12.335 5.810 -12.545 0.000 12.274 13 H 0.167 -0.281 -0.108 2.429 12.274 0.000 14 H 0.000 0.000 0.000 -0.550 -0.626 4.062 15 H 0.000 0.027 0.125 -0.356 -0.116 -2.461 16 H 0.000 0.000 0.000 -0.043 -0.007 -2.231 17 H -1.664 3.696 0.905 1.907 0.005 5.018 18 H -3.257 6.568 3.624 -0.498 -0.270 11.906 19 H 10.204 -3.246 -1.705 0.000 0.077 -0.632 14 H 15 H 16 H 17 H 18 H 19 H 8 H 0.000 0.000 0.000 -1.664 -3.257 10.204 9 H 0.000 0.027 0.000 3.696 6.568 -3.246 10 H 0.000 0.125 0.000 0.905 3.624 -1.705 11 H -0.550 -0.356 -0.043 1.907 -0.498 0.000 12 H -0.626 -0.116 -0.007 0.005 -0.270 0.077 13 H 4.062 -2.461 -2.231 5.018 11.906 -0.632 14 H 0.000 18.452 11.154 -0.130 -0.155 0.038 15 H 18.452 0.000 3.232 0.084 0.113 0.000 16 H 11.154 3.232 0.000 0.039 0.299 0.000 17 H -0.130 0.084 0.039 0.000 -18.273 5.910 18 H -0.155 0.113 0.299 -18.273 0.000 2.207 19 H 0.038 0.000 0.000 5.910 2.207 0.000 NMR spin-spin coupling calculation done in 6.0 sec Maximum memory used throughout the entire PROP-calculation: 159.4 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 241.750 sec (= 4.029 min) Startup calculation ... 7.267 sec (= 0.121 min) 3.0 % SCF iterations ... 74.645 sec (= 1.244 min) 30.9 % Property integrals ... 7.212 sec (= 0.120 min) 3.0 % SCF Response ... 145.444 sec (= 2.424 min) 60.2 % Property calculations ... 7.182 sec (= 0.120 min) 3.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 2 seconds 698 msec