***************** * 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 14:22:21 2026 * Host name: algochem-pc1 * Process ID: 77383 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17} *********************************** *************************************** 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 -2.282562 0.600196 -0.708633 C -0.940355 1.280292 -0.686940 C -0.093078 0.900571 0.543037 C 1.380574 1.380150 0.432748 C 2.362883 0.246297 0.077942 C 1.752132 -0.728866 -0.934656 C 0.480008 -1.409251 -0.371740 C -0.163326 -0.622975 0.794548 C -1.613627 -1.065583 1.049531 C -2.588257 -0.451575 0.078385 H -3.040882 0.991649 -1.408477 H -0.390005 1.043928 -1.628109 H -1.075092 2.384674 -0.717035 H -0.564458 1.398982 1.418332 H 1.698816 1.856751 1.383236 H 1.444062 2.177869 -0.339351 H 3.309247 0.674649 -0.313026 H 2.642644 -0.313899 0.996948 H 2.497938 -1.493807 -1.234282 H 1.508934 -0.168109 -1.863499 H -0.268063 -1.544842 -1.181245 H 0.720529 -2.431136 -0.008703 H 0.423599 -0.834332 1.714574 H -1.918329 -0.802286 2.089477 H -1.685486 -2.175562 1.004213 H -3.597849 -0.893783 0.022215 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122 1 C 6.0000 0 12.011 -1.777013 2.419401 -1.298128 2 C 6.0000 0 12.011 -0.175892 1.701833 1.026191 3 C 6.0000 0 12.011 2.608907 2.608106 0.817775 4 C 6.0000 0 12.011 4.465202 0.465434 0.147289 5 C 6.0000 0 12.011 3.311050 -1.377357 -1.766244 6 C 6.0000 0 12.011 0.907084 -2.663098 -0.702487 7 C 6.0000 0 12.011 -0.308641 -1.177252 1.501478 8 C 6.0000 0 12.011 -3.049313 -2.013660 1.983326 9 C 6.0000 0 12.011 -4.891097 -0.853353 0.148126 10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636 11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076680 12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000 13 H 1.0000 0 1.008 -1.066671 2.643693 2.680259 14 H 1.0000 0 1.008 3.210297 3.508751 2.613937 15 H 1.0000 0 1.008 2.728882 4.115576 -0.641280 16 H 1.0000 0 1.008 6.253571 1.274902 -0.591533 17 H 1.0000 0 1.008 4.993873 -0.593183 1.883959 18 H 1.0000 0 1.008 4.720419 -2.822886 -2.332455 19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521503 20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230 21 H 1.0000 0 1.008 1.361602 -4.594181 -0.016446 22 H 1.0000 0 1.008 0.800486 -1.576659 3.240075 23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539 24 H 1.0000 0 1.008 -3.185107 -4.111216 1.897688 25 H 1.0000 0 1.008 -6.798949 -1.689005 0.041980 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504832477824 0.00000000 0.00000000 C 2 1 0 1.541074226992 112.98732976 0.00000000 C 3 2 1 1.553644070521 112.87818773 169.02680839 C 4 3 2 1.541570917839 113.18514374 256.70163171 C 5 4 3 1.532747327570 111.47492647 38.27180864 C 6 5 4 1.548579233574 111.51321751 298.88599209 C 3 2 1 1.545763558485 110.34892845 44.13891784 C 8 3 2 1.537625169719 110.70527420 299.97898852 C 1 2 3 1.348728661292 123.10552869 345.49368560 H 1 2 3 1.103660408797 117.49592865 165.60288335 H 2 1 3 1.115594975588 109.39601939 123.52597967 H 2 1 3 1.112977704232 109.88199187 237.47657632 H 3 2 1 1.112094405321 106.54167032 288.18096701 H 4 3 2 1.109889148478 110.10424682 134.06377394 H 4 3 2 1.111990645152 108.95857142 18.59809640 H 5 4 3 1.109930733615 109.90888494 161.32637808 H 5 4 3 1.112051169494 109.91451007 277.28843702 H 6 5 4 1.109566159809 110.43702650 175.83316122 H 6 5 4 1.111909618135 108.55224967 60.49278442 H 7 6 5 1.110537475886 110.00066987 143.44229574 H 7 6 5 1.110808339920 110.18895520 259.67262473 H 8 3 2 1.111575718406 107.34258192 182.54111242 H 9 8 3 1.115193392165 110.14450134 282.51642479 H 9 8 3 1.113225411786 109.94670462 167.49782819 H 10 1 2 1.103620854564 119.34783629 179.09805525 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843721260518 0.00000000 0.00000000 C 2 1 0 2.912208241059 112.98732976 0.00000000 C 3 2 1 2.935961802876 112.87818773 169.02680839 C 4 3 2 2.913146850733 113.18514374 256.70163171 C 5 4 3 2.896472681608 111.47492647 38.27180864 C 6 5 4 2.926390648133 111.51321751 298.88599209 C 3 2 1 2.921069793333 110.34892845 44.13891784 C 8 3 2 2.905690467393 110.70527420 299.97898852 C 1 2 3 2.548727798812 123.10552869 345.49368560 H 1 2 3 2.085615917477 117.49592865 165.60288335 H 2 1 3 2.108168980240 109.39601939 123.52597967 H 2 1 3 2.103223054159 109.88199187 237.47657632 H 3 2 1 2.101553861122 106.54167032 288.18096701 H 4 3 2 2.097386529634 110.10424682 134.06377394 H 4 3 2 2.101357782820 108.95857142 18.59809640 H 5 4 3 2.097465114155 109.90888494 161.32637808 H 5 4 3 2.101472157251 109.91451007 277.28843702 H 6 5 4 2.096776169505 110.43702650 175.83316122 H 6 5 4 2.101204663949 108.55224967 60.49278442 H 7 6 5 2.098611690881 110.00066987 143.44229574 H 7 6 5 2.099123549724 110.18895520 259.67262473 H 8 3 2 2.100573684904 107.34258192 182.54111242 H 9 8 3 2.107410097551 110.14450134 282.51642479 H 9 8 3 2.103691153597 109.94670462 167.49782819 H 10 1 2 2.085541170810 119.34783629 179.09805525 --------------------- 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 1538 Number of shells ... 490 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 ... 7778 # of shells in Aux-J ... 1814 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7778 # of shells in Aux-JK ... 1814 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7778 # of shells in Aux-C ... 1814 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 490 => 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 ... 120295 Shell pairs after pre-screening ... 84094 Total number of primitive shell pairs ... 225149 Primitive shell pairs kept ... 123262 la=0 lb=0: 12682 shell pairs la=1 lb=0: 20305 shell pairs la=1 lb=1: 8245 shell pairs la=2 lb=0: 12364 shell pairs la=2 lb=1: 9974 shell pairs la=2 lb=2: 3048 shell pairs la=3 lb=0: 5724 shell pairs la=3 lb=1: 4628 shell pairs la=3 lb=2: 2783 shell pairs la=3 lb=3: 697 shell pairs la=4 lb=0: 1396 shell pairs la=4 lb=1: 1137 shell pairs la=4 lb=2: 714 shell pairs la=4 lb=3: 349 shell pairs la=4 lb=4: 48 shell pairs Checking whether 4 symmetric matrices of dimension 1538 fit in memory :Max Core in MB = 4096.00 MB in use = 108.34 MB left = 3987.66 MB needed = 36.12 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 3.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173212987654 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.469e-06 Time for diagonalization ... 0.279 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.192 sec Total time needed ... 0.486 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 ... 115056 Total number of batches ... 1812 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 13.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 224.8 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 .... 7778 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 1538 Nuclear Repulsion ENuc .... 560.1732129877 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 ( 0.6 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.7 sec) promolecular density results # of electrons = 75.994861385 EX = -55.847460612 EC = -2.514631645 EX+EC = -58.362092257 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.3 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 3.3 sec Maximum memory used throughout the entire GUESS-calculation: 191.6 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 -390.0321208989934121 0.00e+00 7.55e-04 2.64e-02 1.50e-01 0.700 11.5 2 -390.1719842707564112 -1.40e-01 5.78e-04 1.92e-02 6.66e-02 0.700 13.8 ***Turning on AO-DIIS*** 3 -390.2169180716184655 -4.49e-02 2.44e-04 6.50e-03 1.84e-02 0.700 12.9 4 -390.2446042064608491 -2.77e-02 4.26e-04 1.20e-02 1.24e-02 0.000 8.0 5 -390.3091231604416862 -6.45e-02 1.22e-04 5.64e-03 6.77e-03 0.000 6.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -390.3098890870961668 -7.66e-04 4.16e-05 8.94e-04 1.60e-03 6.8 *** Restarting incremental Fock matrix formation *** 7 -390.3099486297408021 -5.95e-05 5.47e-05 1.05e-03 2.73e-04 9.0 8 -390.3099495771605234 -9.47e-07 1.67e-05 3.64e-04 4.63e-04 8.5 9 -390.3099543990267648 -4.82e-06 1.66e-05 3.22e-04 3.04e-04 7.9 10 -390.3099539349791485 4.64e-07 4.13e-06 1.50e-04 2.70e-04 7.8 11 -390.3099559511896359 -2.02e-06 7.70e-06 1.50e-04 5.90e-05 8.2 12 -390.3099562456970943 -2.95e-07 2.93e-06 6.32e-05 2.45e-05 7.2 13 -390.3099558596744600 3.86e-07 3.17e-06 9.07e-05 4.99e-06 7.4 14 -390.3099557576603047 1.02e-07 1.22e-06 3.56e-05 4.95e-06 7.2 15 -390.3099561971934008 -4.40e-07 3.50e-06 1.65e-04 6.98e-07 6.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -390.30995586993674 Eh -10620.87385 eV Components: Nuclear Repulsion : 560.17321298765364 Eh 15243.08807 eV Electronic Energy : -950.48316885759039 Eh -25863.96192 eV One Electron Energy: -1636.82521853496451 Eh -44540.27858 eV Two Electron Energy: 686.34204967737412 Eh 18676.31666 eV Virial components: Potential Energy : -778.33047527018311 Eh -21179.44897 eV Kinetic Energy : 388.02051940024637 Eh 10558.57512 eV Virial Ratio : 2.00590029742043 DFT components: N(Alpha) : 38.000096133665 electrons N(Beta) : 38.000096133665 electrons N(Total) : 76.000192267330 electrons E(X) : -57.205279282726 Eh E(C) : -2.498818875358 Eh E(XC) : -59.704098158085 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.3953e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6465e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5033e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6042e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.9779e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3108e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.886657 -269.0296 1 2.0000 -9.886149 -269.0158 2 2.0000 -9.884743 -268.9775 3 2.0000 -9.883905 -268.9547 4 2.0000 -9.880120 -268.8517 5 2.0000 -9.880048 -268.8498 6 2.0000 -9.879821 -268.8436 7 2.0000 -9.879482 -268.8344 8 2.0000 -9.879428 -268.8329 9 2.0000 -9.877459 -268.7793 10 2.0000 -0.771551 -20.9950 11 2.0000 -0.718739 -19.5579 12 2.0000 -0.684611 -18.6292 13 2.0000 -0.658750 -17.9255 14 2.0000 -0.640180 -17.4202 15 2.0000 -0.566261 -15.4088 16 2.0000 -0.540661 -14.7121 17 2.0000 -0.535498 -14.5716 18 2.0000 -0.477280 -12.9874 19 2.0000 -0.448057 -12.1922 20 2.0000 -0.441577 -12.0159 21 2.0000 -0.410550 -11.1716 22 2.0000 -0.400688 -10.9033 23 2.0000 -0.382154 -10.3989 24 2.0000 -0.375596 -10.2205 25 2.0000 -0.363879 -9.9016 26 2.0000 -0.347561 -9.4576 27 2.0000 -0.340706 -9.2711 28 2.0000 -0.330570 -8.9953 29 2.0000 -0.318171 -8.6579 30 2.0000 -0.308469 -8.3939 31 2.0000 -0.300914 -8.1883 32 2.0000 -0.295753 -8.0478 33 2.0000 -0.287295 -7.8177 34 2.0000 -0.255001 -6.9389 35 2.0000 -0.249633 -6.7929 36 2.0000 -0.246911 -6.7188 37 2.0000 -0.209352 -5.6968 38 0.0000 -0.023138 -0.6296 39 0.0000 -0.013494 -0.3672 40 0.0000 -0.004022 -0.1095 41 0.0000 0.000501 0.0136 42 0.0000 0.004888 0.1330 43 0.0000 0.022215 0.6045 44 0.0000 0.024915 0.6780 45 0.0000 0.028415 0.7732 46 0.0000 0.033074 0.9000 47 0.0000 0.035476 0.9653 48 0.0000 0.049022 1.3340 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.139479 1 C : -0.193076 2 C : -0.040214 3 C : -0.267331 4 C : -0.227371 5 C : -0.233249 6 C : -0.245726 7 C : 0.058650 8 C : -0.237613 9 C : -0.135571 10 H : 0.089021 11 H : 0.106628 12 H : 0.081369 13 H : 0.136078 14 H : 0.094315 15 H : 0.108274 16 H : 0.085504 17 H : 0.124744 18 H : 0.088552 19 H : 0.120060 20 H : 0.132738 21 H : 0.078389 22 H : 0.141073 23 H : 0.089043 24 H : 0.091294 25 H : 0.093896 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.168257 s : 3.168257 pz : 0.966541 p : 2.863431 px : 0.942239 py : 0.954651 dz2 : 0.013465 d : 0.099411 dxz : 0.025183 dyz : 0.011434 dx2y2 : 0.024443 dxy : 0.024886 f0 : 0.000918 f : 0.007903 f+1 : 0.000423 f-1 : 0.001355 f+2 : 0.001127 f-2 : 0.001498 f+3 : 0.001643 f-3 : 0.000940 g0 : 0.000034 g : 0.000478 g+1 : 0.000023 g-1 : 0.000045 g+2 : 0.000058 g-2 : 0.000060 g+3 : 0.000042 g-3 : 0.000094 g+4 : 0.000057 g-4 : 0.000064 1 C s : 3.270910 s : 3.270910 pz : 0.939543 p : 2.797129 px : 0.890717 py : 0.966869 dz2 : 0.027957 d : 0.117629 dxz : 0.031696 dyz : 0.011448 dx2y2 : 0.031422 dxy : 0.015106 f0 : 0.001186 f : 0.006963 f+1 : 0.001005 f-1 : 0.000796 f+2 : 0.000867 f-2 : 0.001023 f+3 : 0.001158 f-3 : 0.000928 g0 : 0.000041 g : 0.000445 g+1 : 0.000087 g-1 : 0.000020 g+2 : 0.000072 g-2 : 0.000052 g+3 : 0.000012 g-3 : 0.000036 g+4 : 0.000070 g-4 : 0.000054 2 C s : 3.165908 s : 3.165908 pz : 0.929294 p : 2.706498 px : 0.875553 py : 0.901651 dz2 : 0.025685 d : 0.157990 dxz : 0.033562 dyz : 0.032170 dx2y2 : 0.031160 dxy : 0.035414 f0 : 0.001497 f : 0.009373 f+1 : 0.000980 f-1 : 0.000984 f+2 : 0.001558 f-2 : 0.001317 f+3 : 0.001830 f-3 : 0.001208 g0 : 0.000041 g : 0.000444 g+1 : 0.000059 g-1 : 0.000040 g+2 : 0.000063 g-2 : 0.000055 g+3 : 0.000025 g-3 : 0.000044 g+4 : 0.000057 g-4 : 0.000061 3 C s : 3.287159 s : 3.287159 pz : 1.032006 p : 2.866315 px : 0.883421 py : 0.950888 dz2 : 0.013961 d : 0.106566 dxz : 0.021435 dyz : 0.023554 dx2y2 : 0.026808 dxy : 0.020810 f0 : 0.000762 f : 0.006864 f+1 : 0.000650 f-1 : 0.000896 f+2 : 0.000998 f-2 : 0.000793 f+3 : 0.001432 f-3 : 0.001334 g0 : 0.000039 g : 0.000426 g+1 : 0.000032 g-1 : 0.000062 g+2 : 0.000049 g-2 : 0.000057 g+3 : 0.000031 g-3 : 0.000038 g+4 : 0.000061 g-4 : 0.000056 4 C s : 3.261736 s : 3.261736 pz : 0.972243 p : 2.842643 px : 0.946557 py : 0.923843 dz2 : 0.020571 d : 0.115380 dxz : 0.016531 dyz : 0.033064 dx2y2 : 0.023675 dxy : 0.021539 f0 : 0.000767 f : 0.007170 f+1 : 0.000689 f-1 : 0.001283 f+2 : 0.000992 f-2 : 0.001244 f+3 : 0.000874 f-3 : 0.001322 g0 : 0.000028 g : 0.000441 g+1 : 0.000033 g-1 : 0.000063 g+2 : 0.000027 g-2 : 0.000082 g+3 : 0.000058 g-3 : 0.000063 g+4 : 0.000035 g-4 : 0.000052 5 C s : 3.261945 s : 3.261945 pz : 0.958050 p : 2.850261 px : 0.926284 py : 0.965927 dz2 : 0.021461 d : 0.113584 dxz : 0.021452 dyz : 0.023319 dx2y2 : 0.015738 dxy : 0.031614 f0 : 0.000706 f : 0.007028 f+1 : 0.001051 f-1 : 0.001083 f+2 : 0.001100 f-2 : 0.001067 f+3 : 0.001109 f-3 : 0.000912 g0 : 0.000025 g : 0.000432 g+1 : 0.000028 g-1 : 0.000066 g+2 : 0.000032 g-2 : 0.000077 g+3 : 0.000060 g-3 : 0.000064 g+4 : 0.000047 g-4 : 0.000032 6 C s : 3.270024 s : 3.270024 pz : 0.949739 p : 2.858266 px : 0.951497 py : 0.957030 dz2 : 0.019422 d : 0.110049 dxz : 0.033846 dyz : 0.015698 dx2y2 : 0.026127 dxy : 0.014956 f0 : 0.001013 f : 0.006962 f+1 : 0.001085 f-1 : 0.000719 f+2 : 0.001425 f-2 : 0.000916 f+3 : 0.001035 f-3 : 0.000769 g0 : 0.000029 g : 0.000425 g+1 : 0.000042 g-1 : 0.000035 g+2 : 0.000061 g-2 : 0.000056 g+3 : 0.000062 g-3 : 0.000073 g+4 : 0.000032 g-4 : 0.000034 7 C s : 3.113101 s : 3.113101 pz : 0.935326 p : 2.656265 px : 0.847205 py : 0.873734 dz2 : 0.031722 d : 0.161942 dxz : 0.038358 dyz : 0.026566 dx2y2 : 0.034211 dxy : 0.031086 f0 : 0.001182 f : 0.009586 f+1 : 0.001349 f-1 : 0.001060 f+2 : 0.001917 f-2 : 0.000787 f+3 : 0.002009 f-3 : 0.001283 g0 : 0.000037 g : 0.000455 g+1 : 0.000061 g-1 : 0.000043 g+2 : 0.000075 g-2 : 0.000044 g+3 : 0.000032 g-3 : 0.000047 g+4 : 0.000058 g-4 : 0.000059 8 C s : 3.296536 s : 3.296536 pz : 0.960773 p : 2.820559 px : 0.879867 py : 0.979919 dz2 : 0.028203 d : 0.113191 dxz : 0.028411 dyz : 0.010063 dx2y2 : 0.031243 dxy : 0.015271 f0 : 0.000919 f : 0.006879 f+1 : 0.000987 f-1 : 0.000839 f+2 : 0.001131 f-2 : 0.000766 f+3 : 0.001122 f-3 : 0.001117 g0 : 0.000055 g : 0.000448 g+1 : 0.000073 g-1 : 0.000041 g+2 : 0.000058 g-2 : 0.000033 g+3 : 0.000026 g-3 : 0.000036 g+4 : 0.000073 g-4 : 0.000052 9 C s : 3.178097 s : 3.178097 pz : 0.929501 p : 2.846871 px : 0.971119 py : 0.946251 dz2 : 0.027970 d : 0.102185 dxz : 0.013771 dyz : 0.017163 dx2y2 : 0.022384 dxy : 0.020896 f0 : 0.000822 f : 0.007940 f+1 : 0.000891 f-1 : 0.001471 f+2 : 0.001376 f-2 : 0.001294 f+3 : 0.001060 f-3 : 0.001026 g0 : 0.000034 g : 0.000477 g+1 : 0.000028 g-1 : 0.000052 g+2 : 0.000056 g-2 : 0.000064 g+3 : 0.000057 g-3 : 0.000076 g+4 : 0.000039 g-4 : 0.000070 10 H s : 0.864322 s : 0.864322 pz : 0.014634 p : 0.042914 px : 0.013502 py : 0.014778 dz2 : 0.001160 d : 0.003714 dxz : 0.000477 dyz : 0.000613 dx2y2 : 0.000808 dxy : 0.000657 f0 : 0.000005 f : 0.000029 f+1 : 0.000007 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000002 11 H s : 0.841993 s : 0.841993 pz : 0.013929 p : 0.046899 px : 0.015735 py : 0.017236 dz2 : 0.001365 d : 0.004441 dxz : 0.000827 dyz : 0.001025 dx2y2 : 0.000634 dxy : 0.000590 f0 : 0.000012 f : 0.000038 f+1 : 0.000004 f-1 : 0.000005 f+2 : 0.000007 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 12 H s : 0.873052 s : 0.873052 pz : 0.014662 p : 0.041342 px : 0.014878 py : 0.011801 dz2 : 0.000199 d : 0.004198 dxz : 0.000153 dyz : 0.001666 dx2y2 : 0.000456 dxy : 0.001724 f0 : 0.000006 f : 0.000039 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000009 f-2 : 0.000002 f+3 : 0.000014 f-3 : 0.000004 13 H s : 0.813789 s : 0.813789 pz : 0.014969 p : 0.045835 px : 0.014751 py : 0.016116 dz2 : 0.001428 d : 0.004261 dxz : 0.000794 dyz : 0.000651 dx2y2 : 0.000966 dxy : 0.000421 f0 : 0.000012 f : 0.000037 f+1 : 0.000004 f-1 : 0.000003 f+2 : 0.000010 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000002 14 H s : 0.861402 s : 0.861402 pz : 0.012156 p : 0.040029 px : 0.013367 py : 0.014506 dz2 : 0.001271 d : 0.004214 dxz : 0.000980 dyz : 0.000981 dx2y2 : 0.000490 dxy : 0.000492 f0 : 0.000014 f : 0.000039 f+1 : 0.000005 f-1 : 0.000005 f+2 : 0.000007 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000002 15 H s : 0.845522 s : 0.845522 pz : 0.013280 p : 0.041904 px : 0.014708 py : 0.013917 dz2 : 0.001479 d : 0.004261 dxz : 0.000807 dyz : 0.000398 dx2y2 : 0.000556 dxy : 0.001021 f0 : 0.000008 f : 0.000039 f+1 : 0.000001 f-1 : 0.000009 f+2 : 0.000003 f-2 : 0.000009 f+3 : 0.000005 f-3 : 0.000003 16 H s : 0.873055 s : 0.873055 pz : 0.014310 p : 0.037367 px : 0.010492 py : 0.012566 dz2 : 0.000582 d : 0.004036 dxz : 0.000994 dyz : 0.000558 dx2y2 : 0.000895 dxy : 0.001006 f0 : 0.000002 f : 0.000037 f+1 : 0.000007 f-1 : 0.000003 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000009 f-3 : 0.000005 17 H s : 0.832567 s : 0.832567 pz : 0.011432 p : 0.038660 px : 0.014928 py : 0.012300 dz2 : 0.001194 d : 0.003994 dxz : 0.001016 dyz : 0.000709 dx2y2 : 0.000427 dxy : 0.000648 f0 : 0.000009 f : 0.000036 f+1 : 0.000005 f-1 : 0.000005 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 18 H s : 0.869334 s : 0.869334 pz : 0.013936 p : 0.038014 px : 0.013051 py : 0.011027 dz2 : 0.000393 d : 0.004062 dxz : 0.000752 dyz : 0.000892 dx2y2 : 0.001508 dxy : 0.000517 f0 : 0.000003 f : 0.000038 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000008 f-3 : 0.000007 19 H s : 0.833621 s : 0.833621 pz : 0.013093 p : 0.042133 px : 0.014942 py : 0.014098 dz2 : 0.001192 d : 0.004149 dxz : 0.001113 dyz : 0.000749 dx2y2 : 0.000396 dxy : 0.000698 f0 : 0.000011 f : 0.000037 f+1 : 0.000006 f-1 : 0.000004 f+2 : 0.000005 f-2 : 0.000008 f+3 : 0.000002 f-3 : 0.000001 20 H s : 0.819275 s : 0.819275 pz : 0.012433 p : 0.043676 px : 0.015179 py : 0.016065 dz2 : 0.001251 d : 0.004274 dxz : 0.000470 dyz : 0.001007 dx2y2 : 0.000652 dxy : 0.000894 f0 : 0.000007 f : 0.000037 f+1 : 0.000007 f-1 : 0.000004 f+2 : 0.000005 f-2 : 0.000010 f+3 : 0.000002 f-3 : 0.000003 21 H s : 0.877081 s : 0.877081 pz : 0.013663 p : 0.040266 px : 0.014202 py : 0.012401 dz2 : 0.000495 d : 0.004223 dxz : 0.000468 dyz : 0.001225 dx2y2 : 0.000658 dxy : 0.001377 f0 : 0.000002 f : 0.000040 f+1 : 0.000001 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000009 f-3 : 0.000006 22 H s : 0.810086 s : 0.810086 pz : 0.014532 p : 0.044601 px : 0.015113 py : 0.014956 dz2 : 0.001267 d : 0.004204 dxz : 0.000554 dyz : 0.001142 dx2y2 : 0.000763 dxy : 0.000478 f0 : 0.000012 f : 0.000036 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000007 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000001 23 H s : 0.863357 s : 0.863357 pz : 0.013956 p : 0.043297 px : 0.013376 py : 0.015965 dz2 : 0.000983 d : 0.004264 dxz : 0.001341 dyz : 0.001345 dx2y2 : 0.000431 dxy : 0.000166 f0 : 0.000011 f : 0.000039 f+1 : 0.000009 f-1 : 0.000009 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000001 f-3 : 0.000000 24 H s : 0.861862 s : 0.861862 pz : 0.015852 p : 0.042587 px : 0.014207 py : 0.012528 dz2 : 0.000233 d : 0.004219 dxz : 0.000098 dyz : 0.001730 dx2y2 : 0.000468 dxy : 0.001689 f0 : 0.000006 f : 0.000038 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000011 f-2 : 0.000000 f+3 : 0.000013 f-3 : 0.000004 25 H s : 0.860072 s : 0.860072 pz : 0.014883 p : 0.042303 px : 0.013154 py : 0.014266 dz2 : 0.000178 d : 0.003701 dxz : 0.001284 dyz : 0.000290 dx2y2 : 0.001056 dxy : 0.000894 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000012 f-3 : 0.000002 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.098933 1 C : 0.128271 2 C : 0.006169 3 C : 0.168676 4 C : 0.138381 5 C : 0.151220 6 C : 0.165557 7 C : -0.009982 8 C : 0.134434 9 C : 0.096451 10 H : -0.090743 11 H : -0.062533 12 H : -0.059975 13 H : -0.052215 14 H : -0.069131 15 H : -0.067187 16 H : -0.068268 17 H : -0.068461 18 H : -0.071825 19 H : -0.073086 20 H : -0.062174 21 H : -0.067132 22 H : -0.054878 23 H : -0.060595 24 H : -0.059568 25 H : -0.090340 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.602545 s : 2.602545 pz : 0.891206 p : 2.726382 px : 0.913348 py : 0.921829 dz2 : 0.066048 d : 0.521777 dxz : 0.124549 dyz : 0.075350 dx2y2 : 0.122373 dxy : 0.133457 f0 : 0.005482 f : 0.047888 f+1 : 0.003270 f-1 : 0.006467 f+2 : 0.007066 f-2 : 0.007963 f+3 : 0.010967 f-3 : 0.006674 g0 : 0.000225 g : 0.002474 g+1 : 0.000193 g-1 : 0.000325 g+2 : 0.000257 g-2 : 0.000204 g+3 : 0.000237 g-3 : 0.000433 g+4 : 0.000312 g-4 : 0.000287 1 C s : 2.533803 s : 2.533803 pz : 0.898343 p : 2.729791 px : 0.911618 py : 0.919830 dz2 : 0.127569 d : 0.553304 dxz : 0.140984 dyz : 0.056073 dx2y2 : 0.141442 dxy : 0.087237 f0 : 0.008131 f : 0.053342 f+1 : 0.007707 f-1 : 0.006813 f+2 : 0.006881 f-2 : 0.008216 f+3 : 0.008387 f-3 : 0.007207 g0 : 0.000121 g : 0.001488 g+1 : 0.000273 g-1 : 0.000094 g+2 : 0.000184 g-2 : 0.000147 g+3 : 0.000119 g-3 : 0.000187 g+4 : 0.000272 g-4 : 0.000092 2 C s : 2.534130 s : 2.534130 pz : 0.911482 p : 2.707089 px : 0.895163 py : 0.900443 dz2 : 0.120361 d : 0.682797 dxz : 0.142130 dyz : 0.133498 dx2y2 : 0.148494 dxy : 0.138314 f0 : 0.009939 f : 0.067874 f+1 : 0.007621 f-1 : 0.007806 f+2 : 0.010472 f-2 : 0.009901 f+3 : 0.012858 f-3 : 0.009277 g0 : 0.000177 g : 0.001941 g+1 : 0.000240 g-1 : 0.000172 g+2 : 0.000201 g-2 : 0.000187 g+3 : 0.000167 g-3 : 0.000247 g+4 : 0.000259 g-4 : 0.000292 3 C s : 2.537945 s : 2.537945 pz : 0.934499 p : 2.711064 px : 0.877519 py : 0.899045 dz2 : 0.065679 d : 0.529023 dxz : 0.093814 dyz : 0.122416 dx2y2 : 0.130555 dxy : 0.116559 f0 : 0.005236 f : 0.051957 f+1 : 0.006238 f-1 : 0.005687 f+2 : 0.008262 f-2 : 0.006569 f+3 : 0.010205 f-3 : 0.009761 g0 : 0.000081 g : 0.001335 g+1 : 0.000179 g-1 : 0.000057 g+2 : 0.000081 g-2 : 0.000145 g+3 : 0.000148 g-3 : 0.000141 g+4 : 0.000274 g-4 : 0.000229 4 C s : 2.538231 s : 2.538231 pz : 0.912327 p : 2.714037 px : 0.908174 py : 0.893536 dz2 : 0.098461 d : 0.555751 dxz : 0.089156 dyz : 0.138389 dx2y2 : 0.105280 dxy : 0.124466 f0 : 0.006427 f : 0.052221 f+1 : 0.005932 f-1 : 0.008168 f+2 : 0.007411 f-2 : 0.007873 f+3 : 0.006823 f-3 : 0.009588 g0 : 0.000095 g : 0.001379 g+1 : 0.000138 g-1 : 0.000181 g+2 : 0.000108 g-2 : 0.000161 g+3 : 0.000143 g-3 : 0.000206 g+4 : 0.000101 g-4 : 0.000245 5 C s : 2.538596 s : 2.538596 pz : 0.904450 p : 2.713692 px : 0.897748 py : 0.911495 dz2 : 0.105160 d : 0.542977 dxz : 0.097958 dyz : 0.118755 dx2y2 : 0.084835 dxy : 0.136268 f0 : 0.006081 f : 0.052161 f+1 : 0.007887 f-1 : 0.007909 f+2 : 0.008854 f-2 : 0.006372 f+3 : 0.008044 f-3 : 0.007013 g0 : 0.000099 g : 0.001354 g+1 : 0.000118 g-1 : 0.000184 g+2 : 0.000158 g-2 : 0.000130 g+3 : 0.000170 g-3 : 0.000209 g+4 : 0.000181 g-4 : 0.000105 6 C s : 2.533659 s : 2.533659 pz : 0.903915 p : 2.714059 px : 0.900172 py : 0.909972 dz2 : 0.095970 d : 0.533331 dxz : 0.143321 dyz : 0.089020 dx2y2 : 0.120731 dxy : 0.084288 f0 : 0.008041 f : 0.052047 f+1 : 0.008116 f-1 : 0.006227 f+2 : 0.008865 f-2 : 0.006429 f+3 : 0.007698 f-3 : 0.006671 g0 : 0.000160 g : 0.001348 g+1 : 0.000100 g-1 : 0.000165 g+2 : 0.000154 g-2 : 0.000167 g+3 : 0.000167 g-3 : 0.000163 g+4 : 0.000173 g-4 : 0.000098 7 C s : 2.532386 s : 2.532386 pz : 0.912555 p : 2.710323 px : 0.901683 py : 0.896085 dz2 : 0.128509 d : 0.696973 dxz : 0.151187 dyz : 0.120108 dx2y2 : 0.159220 dxy : 0.137949 f0 : 0.008512 f : 0.068325 f+1 : 0.009219 f-1 : 0.007967 f+2 : 0.012175 f-2 : 0.007128 f+3 : 0.013784 f-3 : 0.009540 g0 : 0.000145 g : 0.001975 g+1 : 0.000184 g-1 : 0.000245 g+2 : 0.000257 g-2 : 0.000138 g+3 : 0.000170 g-3 : 0.000259 g+4 : 0.000274 g-4 : 0.000304 8 C s : 2.535863 s : 2.535863 pz : 0.918378 p : 2.727786 px : 0.890848 py : 0.918560 dz2 : 0.130418 d : 0.547038 dxz : 0.129085 dyz : 0.046098 dx2y2 : 0.149881 dxy : 0.091556 f0 : 0.006809 f : 0.053408 f+1 : 0.007628 f-1 : 0.006316 f+2 : 0.008203 f-2 : 0.007870 f+3 : 0.008187 f-3 : 0.008395 g0 : 0.000079 g : 0.001472 g+1 : 0.000262 g-1 : 0.000084 g+2 : 0.000141 g-2 : 0.000146 g+3 : 0.000260 g-3 : 0.000145 g+4 : 0.000253 g-4 : 0.000102 9 C s : 2.602651 s : 2.602651 pz : 0.879096 p : 2.727133 px : 0.926366 py : 0.921671 dz2 : 0.125782 d : 0.523291 dxz : 0.077387 dyz : 0.092646 dx2y2 : 0.108119 dxy : 0.119357 f0 : 0.004684 f : 0.048002 f+1 : 0.006542 f-1 : 0.006925 f+2 : 0.008345 f-2 : 0.007545 f+3 : 0.007347 f-3 : 0.006614 g0 : 0.000199 g : 0.002471 g+1 : 0.000230 g-1 : 0.000391 g+2 : 0.000280 g-2 : 0.000240 g+3 : 0.000442 g-3 : 0.000366 g+4 : 0.000106 g-4 : 0.000216 10 H s : 0.799079 s : 0.799079 pz : 0.083447 p : 0.231019 px : 0.082860 py : 0.064713 dz2 : 0.014937 d : 0.059017 dxz : 0.011978 dyz : 0.009692 dx2y2 : 0.012178 dxy : 0.010233 f0 : 0.000191 f : 0.001628 f+1 : 0.000345 f-1 : 0.000135 f+2 : 0.000336 f-2 : 0.000272 f+3 : 0.000219 f-3 : 0.000130 11 H s : 0.756823 s : 0.756823 pz : 0.096115 p : 0.241513 px : 0.077035 py : 0.068362 dz2 : 0.020337 d : 0.062560 dxz : 0.014506 dyz : 0.014334 dx2y2 : 0.007125 dxy : 0.006257 f0 : 0.000503 f : 0.001638 f+1 : 0.000292 f-1 : 0.000202 f+2 : 0.000289 f-2 : 0.000255 f+3 : 0.000065 f-3 : 0.000031 12 H s : 0.765520 s : 0.765520 pz : 0.061696 p : 0.230518 px : 0.058388 py : 0.110435 dz2 : 0.004456 d : 0.062284 dxz : 0.001076 dyz : 0.021731 dx2y2 : 0.012781 dxy : 0.022240 f0 : 0.000228 f : 0.001653 f+1 : 0.000036 f-1 : 0.000167 f+2 : 0.000336 f-2 : 0.000056 f+3 : 0.000546 f-3 : 0.000284 13 H s : 0.757768 s : 0.757768 pz : 0.093114 p : 0.228496 px : 0.067656 py : 0.067727 dz2 : 0.020304 d : 0.064239 dxz : 0.014157 dyz : 0.013091 dx2y2 : 0.010173 dxy : 0.006514 f0 : 0.000443 f : 0.001712 f+1 : 0.000233 f-1 : 0.000244 f+2 : 0.000383 f-2 : 0.000241 f+3 : 0.000094 f-3 : 0.000075 14 H s : 0.774498 s : 0.774498 pz : 0.099006 p : 0.230995 px : 0.061886 py : 0.070103 dz2 : 0.018861 d : 0.061980 dxz : 0.014811 dyz : 0.016922 dx2y2 : 0.005415 dxy : 0.005971 f0 : 0.000473 f : 0.001658 f+1 : 0.000240 f-1 : 0.000317 f+2 : 0.000282 f-2 : 0.000261 f+3 : 0.000031 f-3 : 0.000056 15 H s : 0.767987 s : 0.767987 pz : 0.089748 p : 0.234794 px : 0.058282 py : 0.086764 dz2 : 0.018579 d : 0.062743 dxz : 0.010379 dyz : 0.012579 dx2y2 : 0.009220 dxy : 0.011986 f0 : 0.000309 f : 0.001663 f+1 : 0.000055 f-1 : 0.000389 f+2 : 0.000250 f-2 : 0.000367 f+3 : 0.000174 f-3 : 0.000119 16 H s : 0.776023 s : 0.776023 pz : 0.068113 p : 0.228982 px : 0.094586 py : 0.066283 dz2 : 0.008959 d : 0.061606 dxz : 0.014571 dyz : 0.006729 dx2y2 : 0.015520 dxy : 0.015828 f0 : 0.000107 f : 0.001657 f+1 : 0.000323 f-1 : 0.000095 f+2 : 0.000208 f-2 : 0.000246 f+3 : 0.000393 f-3 : 0.000284 17 H s : 0.769708 s : 0.769708 pz : 0.097005 p : 0.235010 px : 0.065180 py : 0.072824 dz2 : 0.018384 d : 0.062090 dxz : 0.015749 dyz : 0.014568 dx2y2 : 0.005319 dxy : 0.008069 f0 : 0.000390 f : 0.001654 f+1 : 0.000281 f-1 : 0.000297 f+2 : 0.000260 f-2 : 0.000318 f+3 : 0.000066 f-3 : 0.000042 18 H s : 0.777737 s : 0.777737 pz : 0.065604 p : 0.230754 px : 0.082056 py : 0.083093 dz2 : 0.005984 d : 0.061675 dxz : 0.010733 dyz : 0.012805 dx2y2 : 0.019601 dxy : 0.012552 f0 : 0.000167 f : 0.001659 f+1 : 0.000136 f-1 : 0.000156 f+2 : 0.000147 f-2 : 0.000350 f+3 : 0.000361 f-3 : 0.000343 19 H s : 0.769947 s : 0.769947 pz : 0.095990 p : 0.239137 px : 0.066045 py : 0.077102 dz2 : 0.019774 d : 0.062347 dxz : 0.014993 dyz : 0.014529 dx2y2 : 0.005302 dxy : 0.007749 f0 : 0.000439 f : 0.001655 f+1 : 0.000261 f-1 : 0.000325 f+2 : 0.000243 f-2 : 0.000290 f+3 : 0.000061 f-3 : 0.000036 20 H s : 0.761587 s : 0.761587 pz : 0.086151 p : 0.236296 px : 0.085979 py : 0.064165 dz2 : 0.017310 d : 0.062625 dxz : 0.013032 dyz : 0.013202 dx2y2 : 0.008412 dxy : 0.010669 f0 : 0.000271 f : 0.001667 f+1 : 0.000381 f-1 : 0.000150 f+2 : 0.000259 f-2 : 0.000388 f+3 : 0.000085 f-3 : 0.000133 21 H s : 0.771322 s : 0.771322 pz : 0.067828 p : 0.231837 px : 0.061193 py : 0.102816 dz2 : 0.008000 d : 0.062310 dxz : 0.004605 dyz : 0.017559 dx2y2 : 0.014050 dxy : 0.018095 f0 : 0.000123 f : 0.001662 f+1 : 0.000032 f-1 : 0.000343 f+2 : 0.000262 f-2 : 0.000211 f+3 : 0.000376 f-3 : 0.000316 22 H s : 0.758514 s : 0.758514 pz : 0.096185 p : 0.230463 px : 0.075268 py : 0.059010 dz2 : 0.020089 d : 0.064187 dxz : 0.014432 dyz : 0.015409 dx2y2 : 0.008187 dxy : 0.006071 f0 : 0.000468 f : 0.001714 f+1 : 0.000302 f-1 : 0.000232 f+2 : 0.000315 f-2 : 0.000280 f+3 : 0.000081 f-3 : 0.000036 23 H s : 0.764735 s : 0.764735 pz : 0.105510 p : 0.232469 px : 0.060426 py : 0.066533 dz2 : 0.018805 d : 0.061761 dxz : 0.018715 dyz : 0.018041 dx2y2 : 0.004187 dxy : 0.002012 f0 : 0.000525 f : 0.001630 f+1 : 0.000402 f-1 : 0.000353 f+2 : 0.000216 f-2 : 0.000111 f+3 : 0.000015 f-3 : 0.000008 24 H s : 0.764653 s : 0.764653 pz : 0.062968 p : 0.231129 px : 0.056693 py : 0.111468 dz2 : 0.004679 d : 0.062136 dxz : 0.000241 dyz : 0.022615 dx2y2 : 0.012905 dxy : 0.021696 f0 : 0.000216 f : 0.001649 f+1 : 0.000040 f-1 : 0.000181 f+2 : 0.000382 f-2 : 0.000003 f+3 : 0.000542 f-3 : 0.000285 25 H s : 0.799005 s : 0.799005 pz : 0.059781 p : 0.230691 px : 0.104061 py : 0.066848 dz2 : 0.004440 d : 0.059016 dxz : 0.017369 dyz : 0.003430 dx2y2 : 0.017362 dxy : 0.016415 f0 : 0.000224 f : 0.001629 f+1 : 0.000139 f-1 : 0.000060 f+2 : 0.000178 f-2 : 0.000203 f+3 : 0.000538 f-3 : 0.000287 ***************************** * 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 6.1395 6.0000 -0.1395 3.9747 3.9747 0.0000 1 C 6.1931 6.0000 -0.1931 3.9239 3.9239 0.0000 2 C 6.0402 6.0000 -0.0402 3.6508 3.6508 0.0000 3 C 6.2673 6.0000 -0.2673 3.8716 3.8716 0.0000 4 C 6.2274 6.0000 -0.2274 3.8514 3.8514 0.0000 5 C 6.2332 6.0000 -0.2332 3.8764 3.8764 0.0000 6 C 6.2457 6.0000 -0.2457 3.8484 3.8484 0.0000 7 C 5.9414 6.0000 0.0586 3.5588 3.5588 0.0000 8 C 6.2376 6.0000 -0.2376 3.9654 3.9654 0.0000 9 C 6.1356 6.0000 -0.1356 3.9332 3.9332 0.0000 10 H 0.9110 1.0000 0.0890 1.0255 1.0255 0.0000 11 H 0.8934 1.0000 0.1066 1.0139 1.0139 0.0000 12 H 0.9186 1.0000 0.0814 1.0259 1.0259 0.0000 13 H 0.8639 1.0000 0.1361 1.0184 1.0184 0.0000 14 H 0.9057 1.0000 0.0943 1.0210 1.0210 0.0000 15 H 0.8917 1.0000 0.1083 1.0142 1.0142 -0.0000 16 H 0.9145 1.0000 0.0855 1.0264 1.0264 0.0000 17 H 0.8753 1.0000 0.1247 0.9985 0.9985 0.0000 18 H 0.9114 1.0000 0.0886 1.0210 1.0210 0.0000 19 H 0.8799 1.0000 0.1201 1.0041 1.0041 0.0000 20 H 0.8673 1.0000 0.1327 1.0188 1.0188 0.0000 21 H 0.9216 1.0000 0.0784 1.0365 1.0365 -0.0000 22 H 0.8589 1.0000 0.1411 0.9900 0.9900 0.0000 23 H 0.9110 1.0000 0.0890 1.0245 1.0245 0.0000 24 H 0.9087 1.0000 0.0913 1.0128 1.0128 0.0000 25 H 0.9061 1.0000 0.0939 1.0198 1.0198 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0156 B( 0-C , 9-C ) : 1.8658 B( 0-C , 10-H ) : 0.9826 B( 1-C , 2-C ) : 0.8987 B( 1-C , 11-H ) : 0.9703 B( 1-C , 12-H ) : 0.9749 B( 2-C , 3-C ) : 0.9034 B( 2-C , 7-C ) : 0.8701 B( 2-C , 13-H ) : 0.9866 B( 3-C , 4-C ) : 0.9499 B( 3-C , 14-H ) : 0.9935 B( 3-C , 15-H ) : 0.9897 B( 4-C , 5-C ) : 0.9579 B( 4-C , 16-H ) : 0.9860 B( 4-C , 17-H ) : 0.9708 B( 5-C , 6-C ) : 0.9302 B( 5-C , 18-H ) : 0.9911 B( 5-C , 19-H ) : 0.9788 B( 6-C , 7-C ) : 0.8953 B( 6-C , 20-H ) : 0.9914 B( 6-C , 21-H ) : 0.9926 B( 7-C , 8-C ) : 0.9120 B( 7-C , 22-H ) : 0.9758 B( 8-C , 9-C ) : 1.0193 B( 8-C , 23-H ) : 0.9777 B( 8-C , 24-H ) : 0.9786 B( 9-C , 25-H ) : 0.9818 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 18 sec Total time .... 138.789 sec Sum of individual times .... 131.861 sec ( 95.0%) SCF preparation .... 0.897 sec ( 0.6%) Fock matrix formation .... 116.411 sec ( 83.9%) Startup .... 0.362 sec ( 0.3% of F) Split-RI-J .... 94.290 sec ( 81.0% of F) XC integration .... 27.120 sec ( 23.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.765 sec ( 10.2% of XC) Density eval. .... 9.228 sec ( 34.0% of XC) XC-Functional eval. .... 0.078 sec ( 0.3% of XC) XC-Potential eval. .... 11.810 sec ( 43.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.273 sec ( 0.9%) Total Energy calculation .... 0.535 sec ( 0.4%) Population analysis .... 0.524 sec ( 0.4%) Orbital Transformation .... 1.544 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 6.643 sec ( 4.8%) SOSCF solution .... 4.033 sec ( 2.9%) Finished LeanSCF after 139.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 246.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 26 Number of basis functions ... 1538 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 ( 16 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 16 nuclei) Geometric perturbations ... NO ( 26 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.2603, 0.0197, 0.0448) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 9.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 8.6 sec) Property integrals calculated in 18.6 sec Maximum memory used throughout the entire PROPINT-calculation: 251.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -390.309955869937 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 26 Number of basis functions ... 1538 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 ... -0.260310 0.019727 0.044781 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 78 perturbations) Nucleus-orbit perturbations ... YES ( 42 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 98 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 42 Total number of triplet perturbations ... 98 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 ... 1538 Dimension of the CPSCF-problem ... 57000 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 42 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.9637e-17 ( 4.2 sec 42/ 42 done) CP-SCF equations solved in 4.4 sec Response densities calculated in 3.0 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1538 Dimension of the CPSCF-problem ... 57000 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 98 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.9989e-01 ( 71.1 sec 0/ 98 done) ITERATION 1: ||err||_max = 8.0879e-02 ( 69.4 sec 0/ 98 done) ITERATION 2: ||err||_max = 2.1712e-02 ( 71.3 sec 0/ 98 done) ITERATION 3: ||err||_max = 2.0128e-03 ( 65.7 sec 29/ 98 done) ITERATION 4: ||err||_max = 2.6494e-04 ( 51.6 sec 92/ 98 done) ITERATION 5: ||err||_max = 2.8451e-05 ( 6.7 sec 98/ 98 done) CP-SCF equations solved in 336.0 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 3767.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 26 Number of basis functions ... 1538 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 ... -0.260310 0.019727 0.044781 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 ( 16 nuclei, 99 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 : -390.3099558699367435 Eh Basis : AO X Y Z Electronic contribution: -3.518511562 0.273163788 0.504841647 Nuclear contribution : 3.667901781 -0.277962939 -0.416441357 ----------------------------------------- Total Dipole Moment : 0.149390219 -0.004799151 0.088400290 ----------------------------------------- Magnitude (a.u.) : 0.173652183 Magnitude (Debye) : 0.441388770 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.077044 0.037410 0.032305 Rotational constants in MHz : 2309.729500 1121.538493 968.478205 Dipole components along the rotational axes: x,y,z [a.u.] : -0.144930 0.027297 -0.091680 x,y,z [Debye]: -0.368383 0.069385 -0.233032 Dipole moment calculation done in 0.2 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 99 ---- Number of nuclear pairs to calculate DSO terms: 99 Number of nuclear pairs to calculate PSO terms: 99 Number of nuclear pairs to calculate FC terms: 99 Number of nuclear pairs to calculate SD terms: 99 Number of nuclear pairs to calculate SD/FC terms: 99 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 2.3 sec) Processing PSO nuclear pairs ... done ( 4.7 sec) Processing SD/FC nuclear pairs ... done ( 9.4 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6605 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.5296 -0.9932 2.2634 0.0916 -2.0992 0.4268 -4.0665 0.3919 -3.1228 Paramagnetic contribution to J (Hz): -2.7556 1.0191 -2.3145 -0.0168 1.7510 -0.4290 4.0054 -0.4518 2.7533 Fermi-contact contribution to J (Hz): 2.1607 0.0000 0.0000 0.0000 2.1607 0.0000 0.0000 0.0000 2.1607 Spin-dipolar contribution to J (Hz): 0.0787 0.0058 0.0970 0.0803 -0.0433 -0.0617 -0.1060 0.0245 0.0796 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0142 -0.7026 0.2995 -0.7026 -0.0308 0.1275 0.2995 0.1275 0.0165 Total spin-spin coupling tensor J (Hz): 3.0276 -0.6708 0.3454 -0.5475 1.7383 0.0636 0.1324 0.0921 1.8874 Diagonalized JT*J matrix: J[10,11](DSO) -1.620 -2.675 2.602 iso= -0.564 J[10,11](PSO) 1.515 2.288 -2.054 iso= 0.583 J[10,11](FC) 2.161 2.161 2.161 iso= 2.161 J[10,11](SD) 0.031 0.049 0.034 iso= 0.038 J[10,11](SD/FC) -0.650 0.098 0.552 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 1.437 1.921 3.296 iso= 2.218 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5066 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1739 -0.2040 1.6461 6.0105 -0.6124 3.3648 0.2695 0.2034 -0.8331 Paramagnetic contribution to J (Hz): -0.7450 0.7486 -1.3334 -5.4197 0.5768 -3.2098 -0.0025 -0.0261 0.5196 Fermi-contact contribution to J (Hz): 5.5085 0.0000 0.0000 0.0000 5.5085 0.0000 0.0000 0.0000 5.5085 Spin-dipolar contribution to J (Hz): 0.1792 -0.0187 0.0476 0.0759 0.2099 0.0441 0.0701 -0.1377 0.0354 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0292 -0.0563 0.3693 -0.0563 -0.3487 0.3110 0.3693 0.3110 0.3780 Total spin-spin coupling tensor J (Hz): 6.0874 0.4695 0.7296 0.6104 5.3340 0.5100 0.7065 0.3506 5.6084 Diagonalized JT*J matrix: J[10,12](DSO) -2.506 -1.298 3.532 iso= -0.091 J[10,12](PSO) 2.205 0.905 -2.759 iso= 0.117 J[10,12](FC) 5.508 5.508 5.508 iso= 5.508 J[10,12](SD) 0.204 0.035 0.185 iso= 0.142 J[10,12](SD/FC) -0.393 -0.048 0.441 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 5.019 5.104 6.907 iso= 5.677 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3002 -0.5571 0.9167 1.2730 -2.4903 1.2395 3.1489 -0.4823 0.5272 Paramagnetic contribution to J (Hz): 1.3113 0.5333 -0.7109 -1.2398 2.3610 -1.1841 -2.9752 0.4755 -0.4925 Fermi-contact contribution to J (Hz): -0.5296 0.0000 0.0000 0.0000 -0.5296 0.0000 0.0000 0.0000 -0.5296 Spin-dipolar contribution to J (Hz): -0.0439 -0.0477 -0.0221 -0.0100 -0.0234 0.0178 -0.0119 0.0148 -0.0369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0312 0.0319 -0.0828 0.0319 0.1757 -0.1289 -0.0828 -0.1289 -0.1445 Total spin-spin coupling tensor J (Hz): -0.5936 -0.0396 0.1010 0.0550 -0.5067 -0.0557 0.0791 -0.1209 -0.6764 Diagonalized JT*J matrix: J[10,13](DSO) -1.558 -0.055 -1.650 iso= -1.088 J[10,13](PSO) 1.515 0.138 1.528 iso= 1.060 J[10,13](FC) -0.530 -0.530 -0.530 iso= -0.530 J[10,13](SD) -0.032 -0.065 -0.007 iso= -0.035 J[10,13](SD/FC) 0.143 -0.043 -0.100 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.462 -0.556 -0.759 iso= -0.592 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7608 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6699 -0.2931 1.1206 1.5778 -1.3141 0.7845 -0.3862 -0.0600 -1.2763 Paramagnetic contribution to J (Hz): -0.5308 0.3385 -1.0745 -1.5244 1.2619 -0.7633 0.4328 0.0762 1.2255 Fermi-contact contribution to J (Hz): 0.2842 0.0000 0.0000 0.0000 0.2842 0.0000 0.0000 0.0000 0.2842 Spin-dipolar contribution to J (Hz): 0.0035 -0.0134 0.0070 0.0096 0.0083 0.0104 -0.0137 0.0021 0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0481 -0.0461 -0.0026 -0.0461 0.0191 0.0309 -0.0026 0.0309 0.0290 Total spin-spin coupling tensor J (Hz): 0.3787 -0.0141 0.0505 0.0168 0.2594 0.0625 0.0304 0.0492 0.2656 Diagonalized JT*J matrix: J[10,15](DSO) -1.505 -1.219 0.804 iso= -0.640 J[10,15](PSO) 1.443 1.163 -0.649 iso= 0.652 J[10,15](FC) 0.284 0.284 0.284 iso= 0.284 J[10,15](SD) 0.000 0.014 0.001 iso= 0.005 J[10,15](SD/FC) -0.019 0.065 -0.046 iso= -0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.203 0.307 0.394 iso= 0.301 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7173 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9393 -0.5845 0.9314 -0.1103 -0.6390 -0.1767 -1.4979 0.4899 -1.0049 Paramagnetic contribution to J (Hz): -0.8338 0.5220 -0.9428 0.0777 0.5832 0.1747 1.4759 -0.4854 0.9409 Fermi-contact contribution to J (Hz): -0.0077 0.0000 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0000 -0.0077 Spin-dipolar contribution to J (Hz): -0.0161 -0.0056 0.0077 0.0065 -0.0171 0.0018 -0.0050 0.0039 0.0040 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0072 0.0244 0.0207 0.0244 0.0117 -0.0087 0.0207 -0.0087 -0.0045 Total spin-spin coupling tensor J (Hz): 0.0746 -0.0437 0.0171 -0.0016 -0.0690 -0.0089 -0.0062 -0.0003 -0.0723 Diagonalized JT*J matrix: J[10,19](DSO) 0.002 -0.858 0.151 iso= -0.235 J[10,19](PSO) 0.001 0.791 -0.102 iso= 0.230 J[10,19](FC) -0.008 -0.008 -0.008 iso= -0.008 J[10,19](SD) -0.015 0.002 -0.016 iso= -0.010 J[10,19](SD/FC) 0.010 -0.002 -0.008 iso= 0.000 --------------- --------------- --------------- --------------- J[10,19](Total) -0.009 -0.075 0.017 iso= -0.022 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7648 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2375 -0.6239 1.0327 -2.1261 0.5910 -1.2761 -1.2013 0.8906 -1.1282 Paramagnetic contribution to J (Hz): -0.1900 0.4695 -0.9751 1.9327 -0.5654 1.2497 1.2052 -0.8844 1.0160 Fermi-contact contribution to J (Hz): 0.0044 0.0000 0.0000 0.0000 0.0044 0.0000 0.0000 0.0000 0.0044 Spin-dipolar contribution to J (Hz): -0.0311 0.0580 0.0001 -0.0528 0.0123 0.0099 0.0133 0.0134 -0.0104 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0500 0.0316 0.0170 0.0316 -0.0488 -0.0488 0.0170 -0.0488 -0.0013 Total spin-spin coupling tensor J (Hz): 0.0708 -0.0648 0.0747 -0.2146 -0.0064 -0.0654 0.0343 -0.0291 -0.1194 Diagonalized JT*J matrix: J[10,20](DSO) 0.332 -0.801 0.169 iso= -0.100 J[10,20](PSO) -0.340 0.700 -0.099 iso= 0.087 J[10,20](FC) 0.004 0.004 0.004 iso= 0.004 J[10,20](SD) 0.012 -0.017 -0.024 iso= -0.010 J[10,20](SD/FC) -0.039 -0.013 0.052 iso= -0.000 --------------- --------------- --------------- --------------- J[10,20](Total) -0.030 -0.127 0.103 iso= -0.018 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0883 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7871 -0.0312 -0.0531 -0.7538 -2.1953 -0.6654 2.1685 -1.9641 0.5360 Paramagnetic contribution to J (Hz): 2.6941 0.0253 0.0679 0.6964 2.1529 0.5294 -2.0796 1.8661 -0.4560 Fermi-contact contribution to J (Hz): -3.3017 0.0000 0.0000 0.0000 -3.3017 0.0000 0.0000 0.0000 -3.3017 Spin-dipolar contribution to J (Hz): 0.0266 0.0478 0.0206 0.0044 0.0307 -0.0052 0.0256 -0.0222 0.0247 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0808 0.6686 -0.5599 0.6686 0.3243 -0.0858 -0.5599 -0.0858 -0.4050 Total spin-spin coupling tensor J (Hz): -3.2872 0.7105 -0.5245 0.6156 -2.9890 -0.2270 -0.4455 -0.2061 -3.6020 Diagonalized JT*J matrix: J[10,23](DSO) -2.300 -2.460 0.314 iso= -1.482 J[10,23](PSO) 2.256 2.356 -0.221 iso= 1.464 J[10,23](FC) -3.302 -3.302 -3.302 iso= -3.302 J[10,23](SD) 0.048 -0.007 0.041 iso= 0.027 J[10,23](SD/FC) 1.013 -0.154 -0.859 iso= 0.000 --------------- --------------- --------------- --------------- J[10,23](Total) -2.284 -3.567 -4.027 iso= -3.293 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2059 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5962 -0.2682 0.2909 -2.0672 -0.4037 -2.5250 0.9149 -0.7808 -1.5214 Paramagnetic contribution to J (Hz): 2.5172 0.2013 -0.2696 1.9757 0.4608 2.4006 -0.8459 0.6418 1.5199 Fermi-contact contribution to J (Hz): -1.5494 0.0000 0.0000 0.0000 -1.5494 0.0000 0.0000 0.0000 -1.5494 Spin-dipolar contribution to J (Hz): 0.0499 -0.0216 0.0127 0.0000 -0.0025 -0.0121 0.0000 -0.0166 -0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0314 0.3795 -0.3397 0.3795 0.1491 0.0615 -0.3397 0.0615 -0.1805 Total spin-spin coupling tensor J (Hz): -1.5471 0.2910 -0.3058 0.2881 -1.3457 -0.0749 -0.2707 -0.0940 -1.7344 Diagonalized JT*J matrix: J[10,24](DSO) -1.845 -2.121 -0.555 iso= -1.507 J[10,24](PSO) 1.819 2.053 0.626 iso= 1.499 J[10,24](FC) -1.549 -1.549 -1.549 iso= -1.549 J[10,24](SD) 0.012 0.000 0.032 iso= 0.015 J[10,24](SD/FC) 0.511 0.008 -0.519 iso= 0.000 --------------- --------------- --------------- --------------- J[10,24](Total) -1.052 -1.610 -1.965 iso= -1.542 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4314 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0382 3.5823 -3.9749 -1.7822 1.9651 -3.6317 0.8036 -1.2356 0.2975 Paramagnetic contribution to J (Hz): 2.0256 -3.5227 3.6912 2.1908 -1.6031 3.0563 -1.4146 0.5004 -0.4020 Fermi-contact contribution to J (Hz): 10.6066 0.0000 0.0000 0.0000 10.6066 0.0000 0.0000 0.0000 10.6066 Spin-dipolar contribution to J (Hz): -0.0135 0.3748 -0.2442 -0.2419 0.0514 -0.2978 0.2781 -0.0200 -0.0308 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1882 -0.0824 0.0883 -0.0824 -0.1866 0.2148 0.0883 0.2148 -0.0017 Total spin-spin coupling tensor J (Hz): 9.7688 0.3520 -0.4395 0.0843 10.8334 -0.6584 -0.2445 -0.5404 10.4695 Diagonalized JT*J matrix: J[10,25](DSO) -3.671 -1.197 4.092 iso= -0.259 J[10,25](PSO) 2.474 0.709 -3.162 iso= 0.007 J[10,25](FC) 10.607 10.607 10.607 iso= 10.607 J[10,25](SD) -0.004 -0.172 0.183 iso= 0.002 J[10,25](SD/FC) 0.223 0.128 -0.351 iso= -0.000 --------------- --------------- --------------- --------------- J[10,25](Total) 9.629 10.074 11.368 iso= 10.357 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7598 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2066 -1.9061 -3.1432 -6.9574 1.8904 11.7044 -1.5754 1.9185 -2.4330 Paramagnetic contribution to J (Hz): 2.5481 0.9901 2.0780 5.6843 -0.4747 -10.1080 0.5771 -0.9016 2.6084 Fermi-contact contribution to J (Hz): -19.5893 0.0000 0.0000 0.0000 -19.5893 0.0000 0.0000 0.0000 -19.5893 Spin-dipolar contribution to J (Hz): -0.0316 0.1422 -0.4896 -0.2810 0.7700 0.2352 -0.4225 -0.4948 0.5743 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.5529 0.2604 2.5956 0.2604 -1.8673 0.9136 2.5956 0.9136 -0.6856 Total spin-spin coupling tensor J (Hz): -17.7264 -0.5134 1.0407 -1.2938 -19.2709 2.7452 1.1747 1.4358 -19.5251 Diagonalized JT*J matrix: J[11,12](DSO) -4.437 8.272 -7.585 iso= -1.250 J[11,12](PSO) 3.231 -5.577 7.028 iso= 1.561 J[11,12](FC) -19.589 -19.589 -19.589 iso= -19.589 J[11,12](SD) -0.249 0.677 0.884 iso= 0.438 J[11,12](SD/FC) 3.868 -1.160 -2.708 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -17.176 -17.377 -21.970 iso= -18.841 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0720 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.0789 0.0392 -1.2510 -0.0818 -4.5601 2.3683 -1.3167 0.3889 2.9712 Paramagnetic contribution to J (Hz): 4.7178 -0.0522 1.2437 0.0836 4.2556 -2.2723 1.3780 -0.3123 -2.3366 Fermi-contact contribution to J (Hz): 12.2473 0.0000 0.0000 0.0000 12.2473 0.0000 0.0000 0.0000 12.2473 Spin-dipolar contribution to J (Hz): 0.0646 -0.0092 -0.0239 0.0263 0.0392 -0.0029 -0.0138 0.0086 -0.0345 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0674 -0.0119 -0.6874 -0.0119 0.2583 0.3052 -0.6874 0.3052 -0.3255 Total spin-spin coupling tensor J (Hz): 12.0182 -0.0342 -0.7187 0.0162 12.2403 0.3983 -0.6400 0.3904 12.5220 Diagonalized JT*J matrix: J[11,13](DSO) -3.799 -4.727 1.858 iso= -2.223 J[11,13](PSO) 3.792 4.399 -1.554 iso= 2.212 J[11,13](FC) 12.247 12.247 12.247 iso= 12.247 J[11,13](SD) 0.006 0.052 0.012 iso= 0.023 J[11,13](SD/FC) -0.769 0.211 0.558 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 11.477 12.182 13.122 iso= 12.260 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7539 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3114 0.1795 2.5171 0.8596 -2.5318 1.7868 1.2541 0.3150 0.9196 Paramagnetic contribution to J (Hz): 2.3181 -0.1181 -2.2799 -0.8022 2.3900 -1.7289 -1.0325 -0.2516 -0.8320 Fermi-contact contribution to J (Hz): -0.1320 0.0000 0.0000 0.0000 -0.1320 0.0000 0.0000 0.0000 -0.1320 Spin-dipolar contribution to J (Hz): -0.0028 -0.0121 -0.0216 -0.0207 0.0009 0.0070 -0.0133 0.0031 -0.0153 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1653 -0.0513 -0.1905 -0.0513 0.2772 0.0024 -0.1905 0.0024 -0.1119 Total spin-spin coupling tensor J (Hz): -0.2935 -0.0020 0.0251 -0.0146 0.0043 0.0674 0.0179 0.0688 -0.1717 Diagonalized JT*J matrix: J[11,14](DSO) -1.445 0.445 -2.924 iso= -1.308 J[11,14](PSO) 1.373 -0.339 2.843 iso= 1.292 J[11,14](FC) -0.132 -0.132 -0.132 iso= -0.132 J[11,14](SD) 0.001 -0.021 0.002 iso= -0.006 J[11,14](SD/FC) 0.230 -0.143 -0.087 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.027 -0.190 -0.298 iso= -0.154 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5121 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4936 0.9553 3.5835 1.8704 2.1880 3.5223 -0.9705 0.0637 1.3986 Paramagnetic contribution to J (Hz): -1.2155 -0.6054 -3.1170 -1.4860 -2.3503 -3.2510 1.3673 0.1493 -1.5008 Fermi-contact contribution to J (Hz): -0.3392 0.0000 0.0000 0.0000 -0.3392 0.0000 0.0000 0.0000 -0.3392 Spin-dipolar contribution to J (Hz): 0.0317 0.0805 -0.0528 0.0214 0.0188 0.0076 0.0815 0.0628 0.0429 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0167 0.2833 0.3542 0.2833 0.2542 0.4029 0.3542 0.4029 -0.2375 Total spin-spin coupling tensor J (Hz): -0.0462 0.7137 0.7679 0.6891 -0.2285 0.6818 0.8324 0.6787 -0.6359 Diagonalized JT*J matrix: J[11,15](DSO) 0.472 4.391 0.216 iso= 1.693 J[11,15](PSO) -0.808 -3.764 -0.495 iso= -1.689 J[11,15](FC) -0.339 -0.339 -0.339 iso= -0.339 J[11,15](SD) -0.027 0.092 0.028 iso= 0.031 J[11,15](SD/FC) -0.142 0.579 -0.437 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.844 0.960 -1.026 iso= -0.304 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9434 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1903 -0.5944 2.6859 0.6277 -1.0360 0.1406 -0.3386 0.0080 -0.7313 Paramagnetic contribution to J (Hz): -1.0293 0.5571 -2.5848 -0.6665 0.9105 -0.1635 0.4396 -0.0278 0.6384 Fermi-contact contribution to J (Hz): 0.1013 0.0000 0.0000 0.0000 0.1013 0.0000 0.0000 0.0000 0.1013 Spin-dipolar contribution to J (Hz): -0.0124 -0.0031 0.0037 0.0130 -0.0117 -0.0113 -0.0060 -0.0149 -0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0475 0.0467 0.0004 0.0467 -0.0088 0.0353 0.0004 0.0353 -0.0386 Total spin-spin coupling tensor J (Hz): 0.2973 0.0062 0.1051 0.0208 -0.0447 0.0011 0.0954 0.0006 -0.0334 Diagonalized JT*J matrix: J[11,16](DSO) -1.059 -1.195 1.677 iso= -0.192 J[11,16](PSO) 0.937 1.064 -1.482 iso= 0.173 J[11,16](FC) 0.101 0.101 0.101 iso= 0.101 J[11,16](SD) -0.007 -0.008 -0.012 iso= -0.009 J[11,16](SD/FC) -0.017 -0.025 0.042 iso= 0.000 --------------- --------------- --------------- --------------- J[11,16](Total) -0.044 -0.062 0.325 iso= 0.073 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2346 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1187 -0.6872 2.2985 -0.6917 -1.7334 -1.1602 1.3862 -0.7478 -0.0514 Paramagnetic contribution to J (Hz): 1.1761 0.6111 -2.1546 0.6336 1.6496 1.0974 -1.2704 0.6789 0.0415 Fermi-contact contribution to J (Hz): -0.0416 0.0000 0.0000 0.0000 -0.0416 0.0000 0.0000 0.0000 -0.0416 Spin-dipolar contribution to J (Hz): -0.0099 0.0097 -0.0191 0.0097 -0.0074 -0.0019 -0.0036 -0.0094 -0.0059 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1618 0.0550 0.0011 0.0550 0.0481 -0.0493 0.0011 -0.0493 0.1137 Total spin-spin coupling tensor J (Hz): -0.1559 -0.0113 0.1259 0.0067 -0.0847 -0.1140 0.1133 -0.1277 0.0563 Diagonalized JT*J matrix: J[11,17](DSO) -1.462 0.935 -2.377 iso= -0.968 J[11,17](PSO) 1.411 -0.848 2.304 iso= 0.956 J[11,17](FC) -0.042 -0.042 -0.042 iso= -0.042 J[11,17](SD) -0.009 -0.008 -0.007 iso= -0.008 J[11,17](SD/FC) 0.002 0.106 -0.108 iso= -0.000 --------------- --------------- --------------- --------------- J[11,17](Total) -0.099 0.144 -0.229 iso= -0.061 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8646 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0446 -1.5588 1.6387 -1.3529 0.1230 -1.3745 -0.5783 0.5455 -1.5906 Paramagnetic contribution to J (Hz): 0.0434 1.3562 -1.6004 1.1614 -0.0859 1.3469 0.6098 -0.5705 1.4572 Fermi-contact contribution to J (Hz): -0.0305 0.0000 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0000 -0.0305 Spin-dipolar contribution to J (Hz): 0.0050 -0.0039 0.0039 0.0225 0.0086 -0.0044 -0.0161 0.0316 0.0117 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0944 0.1264 -0.0470 0.1264 0.0605 0.0443 -0.0470 0.0443 0.0340 Total spin-spin coupling tensor J (Hz): -0.0320 -0.0801 -0.0048 -0.0427 0.0757 0.0123 -0.0317 0.0510 -0.1183 Diagonalized JT*J matrix: J[11,18](DSO) -0.536 -1.257 0.370 iso= -0.474 J[11,18](PSO) 0.561 1.161 -0.307 iso= 0.472 J[11,18](FC) -0.030 -0.030 -0.030 iso= -0.030 J[11,18](SD) 0.009 0.024 -0.008 iso= 0.008 J[11,18](SD/FC) -0.044 0.103 -0.059 iso= 0.000 --------------- --------------- --------------- --------------- J[11,18](Total) -0.039 0.000 -0.036 iso= -0.025 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2650 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.1327 -0.6390 2.0037 0.5316 3.6571 -1.0015 -2.1695 1.8072 2.5139 Paramagnetic contribution to J (Hz): -3.5735 -0.0468 -2.0627 -1.2001 -3.7022 1.0483 1.9892 -1.6839 -2.9724 Fermi-contact contribution to J (Hz): -0.2468 0.0000 0.0000 0.0000 -0.2468 0.0000 0.0000 0.0000 -0.2468 Spin-dipolar contribution to J (Hz): -0.0224 0.0459 -0.0448 0.0102 -0.0382 0.0734 0.0508 0.0028 -0.1215 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7807 -0.8172 -0.1974 -0.8172 -0.1252 0.1574 -0.1974 0.1574 -0.6555 Total spin-spin coupling tensor J (Hz): 1.0708 -1.4571 -0.3012 -1.4755 -0.4553 0.2775 -0.3270 0.2834 -1.4823 Diagonalized JT*J matrix: J[11,19](DSO) 3.794 2.416 4.094 iso= 3.435 J[11,19](PSO) -4.271 -2.894 -3.083 iso= -3.416 J[11,19](FC) -0.247 -0.247 -0.247 iso= -0.247 J[11,19](SD) 0.000 -0.134 -0.049 iso= -0.061 J[11,19](SD/FC) -0.593 -0.699 1.292 iso= 0.000 --------------- --------------- --------------- --------------- J[11,19](Total) -1.317 -1.557 2.007 iso= -0.289 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6299 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9782 1.4455 -0.1413 0.7854 4.2302 -3.1898 -0.2614 1.7785 0.9849 Paramagnetic contribution to J (Hz): -1.3183 -1.5146 0.1713 -0.8780 -3.6468 2.9838 0.2790 -1.8663 -1.2711 Fermi-contact contribution to J (Hz): 0.0223 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0000 0.0223 Spin-dipolar contribution to J (Hz): -0.0084 0.0203 -0.0012 0.0285 0.0506 0.0429 -0.0071 -0.0710 -0.0097 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3502 0.2548 0.0279 0.2548 0.5813 -0.1662 0.0279 -0.1662 -0.2311 Total spin-spin coupling tensor J (Hz): -0.6764 0.2060 0.0567 0.1906 1.2376 -0.3293 0.0384 -0.3250 -0.5047 Diagonalized JT*J matrix: J[11,20](DSO) 0.840 0.814 4.540 iso= 2.064 J[11,20](PSO) -1.145 -1.138 -3.953 iso= -2.079 J[11,20](FC) 0.022 0.022 0.022 iso= 0.022 J[11,20](SD) -0.012 -0.013 0.057 iso= 0.011 J[11,20](SD/FC) -0.229 -0.419 0.648 iso= 0.000 --------------- --------------- --------------- --------------- J[11,20](Total) -0.524 -0.733 1.314 iso= 0.019 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9915 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2157 -0.5751 0.9097 -0.6023 0.6518 -2.8383 0.2343 -0.6851 -1.2858 Paramagnetic contribution to J (Hz): 2.1129 0.4794 -0.8548 0.5127 -0.4884 2.7069 -0.1852 0.5584 1.2140 Fermi-contact contribution to J (Hz): -0.0467 0.0000 0.0000 0.0000 -0.0467 0.0000 0.0000 0.0000 -0.0467 Spin-dipolar contribution to J (Hz): 0.0005 0.0200 -0.0118 0.0011 -0.0251 0.0044 -0.0060 0.0165 0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0407 0.1467 -0.0220 0.1467 -0.1352 0.0961 -0.0220 0.0961 0.0945 Total spin-spin coupling tensor J (Hz): -0.1083 0.0710 0.0212 0.0582 -0.0436 -0.0309 0.0212 -0.0141 -0.0210 Diagonalized JT*J matrix: J[11,21](DSO) -0.411 -0.958 -1.481 iso= -0.950 J[11,21](PSO) 0.433 0.919 1.486 iso= 0.946 J[11,21](FC) -0.047 -0.047 -0.047 iso= -0.047 J[11,21](SD) -0.009 -0.002 -0.010 iso= -0.007 J[11,21](SD/FC) 0.031 0.072 -0.103 iso= 0.000 --------------- --------------- --------------- --------------- J[11,21](Total) -0.002 -0.016 -0.155 iso= -0.058 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9196 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2121 -0.6421 1.5845 0.0014 -2.3221 -2.1121 0.2307 -1.6303 1.1886 Paramagnetic contribution to J (Hz): 3.0769 0.6080 -1.5297 -0.0399 2.2762 1.9495 -0.1367 1.4458 -1.0517 Fermi-contact contribution to J (Hz): -0.6094 0.0000 0.0000 0.0000 -0.6094 0.0000 0.0000 0.0000 -0.6094 Spin-dipolar contribution to J (Hz): 0.0260 -0.0149 0.0030 0.0159 -0.0119 0.0238 -0.0053 -0.0102 -0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0998 0.0919 0.0061 0.0919 0.0222 0.1139 0.0061 0.1139 -0.1220 Total spin-spin coupling tensor J (Hz): -0.6188 0.0430 0.0639 0.0693 -0.6450 -0.0250 0.0947 -0.0808 -0.6036 Diagonalized JT*J matrix: J[11,22](DSO) 0.146 -1.285 -3.207 iso= -1.449 J[11,22](PSO) -0.057 1.309 3.049 iso= 1.434 J[11,22](FC) -0.609 -0.609 -0.609 iso= -0.609 J[11,22](SD) 0.005 -0.007 0.007 iso= 0.002 J[11,22](SD/FC) -0.017 0.005 0.012 iso= -0.000 --------------- --------------- --------------- --------------- J[11,22](Total) -0.532 -0.588 -0.748 iso= -0.622 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4232 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4721 0.5269 -1.4118 0.3945 -2.5032 -0.9842 -1.3224 -1.1981 0.6023 Paramagnetic contribution to J (Hz): 2.3885 -0.4725 1.3305 -0.3515 2.4632 0.8736 1.2407 1.0875 -0.5156 Fermi-contact contribution to J (Hz): 6.5422 0.0000 0.0000 0.0000 6.5422 0.0000 0.0000 0.0000 6.5422 Spin-dipolar contribution to J (Hz): -0.0231 -0.0111 0.0011 -0.0050 0.0079 0.0152 -0.0041 0.0110 -0.0242 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0376 -0.0701 0.0251 -0.0701 0.1289 0.1473 0.0251 0.1473 -0.0915 Total spin-spin coupling tensor J (Hz): 6.3979 -0.0268 -0.0551 -0.0321 6.6391 0.0519 -0.0607 0.0476 6.5132 Diagonalized JT*J matrix: J[11,23](DSO) -2.989 1.400 -2.784 iso= -1.458 J[11,23](PSO) 2.873 -1.217 2.681 iso= 1.445 J[11,23](FC) 6.542 6.542 6.542 iso= 6.542 J[11,23](SD) -0.024 -0.029 0.014 iso= -0.013 J[11,23](SD/FC) -0.028 -0.184 0.212 iso= -0.000 --------------- --------------- --------------- --------------- J[11,23](Total) 6.374 6.512 6.665 iso= 6.517 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3557 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0024 0.5587 -0.9001 1.1924 -0.2826 -2.8410 -0.4695 -0.4835 -0.7067 Paramagnetic contribution to J (Hz): 1.9194 -0.4983 0.8571 -1.1343 0.3268 2.7309 0.4193 0.3585 0.6998 Fermi-contact contribution to J (Hz): 3.4248 0.0000 0.0000 0.0000 3.4248 0.0000 0.0000 0.0000 3.4248 Spin-dipolar contribution to J (Hz): -0.0194 -0.0076 -0.0017 0.0050 -0.0114 0.0053 -0.0028 0.0244 -0.0075 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0222 0.0391 -0.0001 0.0391 -0.0153 0.1302 -0.0001 0.1302 0.0374 Total spin-spin coupling tensor J (Hz): 3.3001 0.0918 -0.0448 0.1022 3.4423 0.0254 -0.0532 0.0296 3.4479 Diagonalized JT*J matrix: J[11,24](DSO) -2.174 -0.616 -0.202 iso= -0.997 J[11,24](PSO) 2.082 0.615 0.249 iso= 0.982 J[11,24](FC) 3.425 3.425 3.425 iso= 3.425 J[11,24](SD) -0.020 -0.006 -0.012 iso= -0.013 J[11,24](SD/FC) -0.076 0.044 0.032 iso= -0.000 --------------- --------------- --------------- --------------- J[11,24](Total) 3.236 3.463 3.492 iso= 3.397 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0949 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2326 1.2664 -2.6859 1.4823 -1.9780 -1.4252 -0.5057 0.0028 -2.0175 Paramagnetic contribution to J (Hz): 0.2705 -1.1248 2.5657 -1.4044 1.9431 1.3585 0.4546 -0.0590 1.9597 Fermi-contact contribution to J (Hz): -3.2481 0.0000 0.0000 0.0000 -3.2481 0.0000 0.0000 0.0000 -3.2481 Spin-dipolar contribution to J (Hz): 0.0501 0.0002 0.0019 -0.0146 0.0288 -0.0499 0.0051 -0.0062 0.0017 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6751 -0.4416 0.2456 -0.4416 0.2585 -0.5210 0.2456 -0.5210 0.4168 Total spin-spin coupling tensor J (Hz): -3.8352 -0.2999 0.1273 -0.3782 -2.9957 -0.6376 0.1996 -0.5833 -2.8875 Diagonalized JT*J matrix: J[11,25](DSO) -2.101 -2.314 0.187 iso= -1.409 J[11,25](PSO) 2.060 2.214 -0.101 iso= 1.391 J[11,25](FC) -3.248 -3.248 -3.248 iso= -3.248 J[11,25](SD) 0.046 -0.007 0.041 iso= 0.027 J[11,25](SD/FC) 0.991 -0.154 -0.838 iso= 0.000 --------------- --------------- --------------- --------------- J[11,25](Total) -2.251 -3.509 -3.958 iso= -3.239 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4067 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2115 -0.1465 -0.7170 0.3066 -1.0129 0.6505 1.9800 -6.4501 3.7722 Paramagnetic contribution to J (Hz): 0.8320 -0.0142 0.9724 -0.4331 0.7952 -1.0865 -1.6691 5.9315 -3.1224 Fermi-contact contribution to J (Hz): 6.1406 0.0000 0.0000 0.0000 6.1406 0.0000 0.0000 0.0000 6.1406 Spin-dipolar contribution to J (Hz): 0.0458 0.0082 0.0812 -0.1394 0.1600 0.0110 0.0102 -0.0200 0.2176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2454 0.0481 -0.1210 0.0481 -0.0644 -0.3899 -0.1210 -0.3899 0.3110 Total spin-spin coupling tensor J (Hz): 5.5615 -0.1044 0.2156 -0.2178 6.0184 -0.8149 0.2002 -0.9286 7.3191 Diagonalized JT*J matrix: J[12,13](DSO) -1.270 -2.350 5.168 iso= 0.516 J[12,13](PSO) 0.830 1.928 -4.254 iso= -0.498 J[12,13](FC) 6.141 6.141 6.141 iso= 6.141 J[12,13](SD) 0.034 0.165 0.224 iso= 0.141 J[12,13](SD/FC) -0.235 -0.272 0.508 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 5.500 5.613 7.786 iso= 6.300 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5191 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2994 -2.1944 1.1624 0.9628 -1.9366 0.6459 2.1985 -1.9418 0.2612 Paramagnetic contribution to J (Hz): -0.1697 2.1428 -0.9464 -1.0187 1.7392 -0.7005 -1.9747 1.9084 -0.2759 Fermi-contact contribution to J (Hz): -0.2917 0.0000 0.0000 0.0000 -0.2917 0.0000 0.0000 0.0000 -0.2917 Spin-dipolar contribution to J (Hz): -0.0150 -0.0172 -0.0057 -0.0071 0.0057 0.0220 0.0250 0.0127 -0.0057 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0621 0.0625 -0.0263 0.0625 -0.0848 -0.0113 -0.0263 -0.0113 0.1467 Total spin-spin coupling tensor J (Hz): -0.2392 -0.0064 0.1839 -0.0005 -0.5683 -0.0439 0.2225 -0.0319 -0.1654 Diagonalized JT*J matrix: J[12,14](DSO) 1.985 -1.362 -1.999 iso= -0.459 J[12,14](PSO) -1.729 1.224 1.799 iso= 0.431 J[12,14](FC) -0.292 -0.292 -0.292 iso= -0.292 J[12,14](SD) -0.001 -0.026 0.011 iso= -0.005 J[12,14](SD/FC) 0.042 0.050 -0.092 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.005 -0.405 -0.573 iso= -0.324 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5557 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7951 -3.4759 0.7891 2.0625 -0.1290 0.8684 -1.3295 0.2119 0.9471 Paramagnetic contribution to J (Hz): -3.1007 3.3524 -0.5985 -2.0818 -0.2305 -0.8591 1.4927 -0.2294 -1.2767 Fermi-contact contribution to J (Hz): -0.3146 0.0000 0.0000 0.0000 -0.3146 0.0000 0.0000 0.0000 -0.3146 Spin-dipolar contribution to J (Hz): 0.0696 0.0447 -0.0291 -0.0711 0.0381 -0.0280 0.0294 0.0086 -0.0307 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5687 -0.1558 -0.0778 -0.1558 -0.4208 0.1216 -0.0778 0.1216 -0.1482 Total spin-spin coupling tensor J (Hz): 1.0181 -0.2347 0.0837 -0.2462 -1.0569 0.1028 0.1149 0.1127 -0.8230 Diagonalized JT*J matrix: J[12,15](DSO) 1.134 3.841 -0.362 iso= 1.538 J[12,15](PSO) -1.457 -3.162 0.012 iso= -1.536 J[12,15](FC) -0.315 -0.315 -0.315 iso= -0.315 J[12,15](SD) -0.029 0.074 0.032 iso= 0.026 J[12,15](SD/FC) -0.111 0.569 -0.458 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.778 1.007 -1.091 iso= -0.287 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7233 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5618 -2.2584 0.6024 0.1328 -1.3126 -0.0250 -0.3804 0.1379 -1.4331 Paramagnetic contribution to J (Hz): -0.4494 2.1838 -0.5949 -0.2062 1.2590 0.0263 0.4145 -0.1478 1.3582 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): -0.0013 -0.0088 -0.0088 0.0112 0.0090 0.0019 0.0034 -0.0059 -0.0084 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0332 0.0140 -0.0296 0.0140 0.0053 0.0322 -0.0296 0.0322 0.0279 Total spin-spin coupling tensor J (Hz): 0.0765 -0.0694 -0.0309 -0.0482 -0.0408 0.0353 0.0080 0.0164 -0.0568 Diagonalized JT*J matrix: J[12,16](DSO) -1.039 -1.562 0.417 iso= -0.728 J[12,16](PSO) 1.018 1.494 -0.344 iso= 0.723 J[12,16](FC) -0.001 -0.001 -0.001 iso= -0.001 J[12,16](SD) -0.006 0.006 -0.001 iso= -0.000 J[12,16](SD/FC) -0.000 -0.012 0.012 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.028 -0.076 0.083 iso= -0.007 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9032 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9208 -1.9883 0.6688 -0.9307 -1.0305 -0.4287 1.0715 -1.2085 -1.6106 Paramagnetic contribution to J (Hz): 0.9788 1.8890 -0.6089 0.8412 1.0175 0.3897 -1.0107 1.1641 1.5686 Fermi-contact contribution to J (Hz): 0.0410 0.0000 0.0000 0.0000 0.0410 0.0000 0.0000 0.0000 0.0410 Spin-dipolar contribution to J (Hz): -0.0051 -0.0052 -0.0082 0.0090 0.0054 0.0072 0.0086 -0.0118 0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1357 0.0262 -0.0183 0.0262 0.0630 -0.0179 -0.0183 -0.0179 0.0727 Total spin-spin coupling tensor J (Hz): -0.0418 -0.0784 0.0335 -0.0543 0.0965 -0.0496 0.0511 -0.0741 0.0722 Diagonalized JT*J matrix: J[12,17](DSO) -2.129 -1.906 0.473 iso= -1.187 J[12,17](PSO) 2.062 1.892 -0.389 iso= 1.188 J[12,17](FC) 0.041 0.041 0.041 iso= 0.041 J[12,17](SD) -0.001 -0.002 0.004 iso= 0.000 J[12,17](SD/FC) 0.047 -0.091 0.044 iso= 0.000 --------------- --------------- --------------- --------------- J[12,17](Total) 0.020 -0.067 0.174 iso= 0.042 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8090 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1321 -2.0512 0.0946 -0.2816 0.4550 -0.1112 -1.4723 2.2219 -0.6610 Paramagnetic contribution to J (Hz): 0.1923 1.8849 -0.1650 0.0950 -0.4462 0.1696 1.3821 -2.1376 0.5548 Fermi-contact contribution to J (Hz): 0.0044 0.0000 0.0000 0.0000 0.0044 0.0000 0.0000 0.0000 0.0044 Spin-dipolar contribution to J (Hz): -0.0052 0.0143 -0.0005 -0.0088 0.0097 -0.0182 -0.0173 0.0248 0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1177 0.0006 0.0435 0.0006 0.1009 0.0294 0.0435 0.0294 0.0168 Total spin-spin coupling tensor J (Hz): -0.0582 -0.1514 -0.0274 -0.1948 0.1238 0.0696 -0.0640 0.1385 -0.0830 Diagonalized JT*J matrix: J[12,19](DSO) -0.801 -1.087 1.550 iso= -0.113 J[12,19](PSO) 0.673 0.963 -1.335 iso= 0.100 J[12,19](FC) 0.004 0.004 0.004 iso= 0.004 J[12,19](SD) -0.002 0.006 0.003 iso= 0.002 J[12,19](SD/FC) 0.037 -0.052 0.015 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -0.090 -0.165 0.238 iso= -0.006 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3786 -0.0405 0.0250 -0.6330 1.6165 -0.3140 -0.4883 1.8446 -2.0736 Paramagnetic contribution to J (Hz): 2.2640 -0.0314 -0.0378 0.5489 -1.3976 0.3476 0.4773 -1.8046 1.9536 Fermi-contact contribution to J (Hz): 0.0223 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0000 0.0223 Spin-dipolar contribution to J (Hz): 0.0044 -0.0041 0.0068 0.0231 -0.0232 -0.0147 0.0117 0.0086 0.0012 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0407 0.1256 0.0411 0.1256 -0.1331 -0.0399 0.0411 -0.0399 0.0924 Total spin-spin coupling tensor J (Hz): -0.0471 0.0495 0.0351 0.0646 0.0849 -0.0210 0.0418 0.0087 -0.0040 Diagonalized JT*J matrix: J[12,20](DSO) -2.383 0.283 -0.736 iso= -0.945 J[12,20](PSO) 2.262 -0.157 0.715 iso= 0.940 J[12,20](FC) 0.022 0.022 0.022 iso= 0.022 J[12,20](SD) 0.008 -0.023 -0.003 iso= -0.006 J[12,20](SD/FC) 0.104 -0.176 0.072 iso= 0.000 --------------- --------------- --------------- --------------- J[12,20](Total) 0.014 -0.051 0.071 iso= 0.011 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3036 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5968 -1.6550 0.6542 -0.8231 -0.6233 -0.8827 0.9804 -2.9329 -1.4686 Paramagnetic contribution to J (Hz): 2.5267 1.5609 -0.5947 0.7300 0.7057 0.7362 -0.9239 2.7915 1.4781 Fermi-contact contribution to J (Hz): 1.0980 0.0000 0.0000 0.0000 1.0980 0.0000 0.0000 0.0000 1.0980 Spin-dipolar contribution to J (Hz): 0.0237 -0.0136 0.0029 0.0219 0.0200 0.0192 0.0032 -0.0098 0.0221 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1606 0.0442 -0.2308 0.0442 -0.1605 0.0972 -0.2308 0.0972 -0.0004 Total spin-spin coupling tensor J (Hz): 1.2122 -0.0635 -0.1684 -0.0271 1.0399 -0.0301 -0.1711 -0.0540 1.1292 Diagonalized JT*J matrix: J[12,22](DSO) -3.072 1.359 -2.975 iso= -1.563 J[12,22](PSO) 2.963 -1.130 2.878 iso= 1.570 J[12,22](FC) 1.098 1.098 1.098 iso= 1.098 J[12,22](SD) 0.030 0.016 0.020 iso= 0.022 J[12,22](SD/FC) -0.065 -0.260 0.325 iso= -0.000 --------------- --------------- --------------- --------------- J[12,22](Total) 0.953 1.083 1.346 iso= 1.127 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3295 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0079 1.0856 -0.5641 -0.1394 -0.3061 -0.3718 -0.1893 -3.0324 -0.4536 Paramagnetic contribution to J (Hz): 1.9120 -1.0471 0.5362 0.1867 0.3499 0.2393 0.1510 2.9146 0.4644 Fermi-contact contribution to J (Hz): 3.8658 0.0000 0.0000 0.0000 3.8658 0.0000 0.0000 0.0000 3.8658 Spin-dipolar contribution to J (Hz): -0.0165 -0.0091 -0.0049 -0.0137 -0.0112 0.0256 -0.0088 -0.0039 -0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0188 -0.1228 -0.0090 -0.1228 -0.0084 0.0435 -0.0090 0.0435 -0.0103 Total spin-spin coupling tensor J (Hz): 3.7721 -0.0934 -0.0418 -0.0892 3.8899 -0.0633 -0.0562 -0.0782 3.8562 Diagonalized JT*J matrix: J[12,23](DSO) -1.919 -1.296 0.447 iso= -0.923 J[12,23](PSO) 1.835 1.251 -0.359 iso= 0.909 J[12,23](FC) 3.866 3.866 3.866 iso= 3.866 J[12,23](SD) -0.023 0.000 -0.016 iso= -0.013 J[12,23](SD/FC) -0.072 0.052 0.021 iso= 0.000 --------------- --------------- --------------- --------------- J[12,23](Total) 3.686 3.873 3.959 iso= 3.839 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9123 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9658 0.6326 -0.2448 0.0361 0.6085 -0.9743 -0.0203 -0.9790 -2.4179 Paramagnetic contribution to J (Hz): 2.8842 -0.6079 0.2294 -0.0017 -0.5100 0.8960 0.0047 0.9003 2.3779 Fermi-contact contribution to J (Hz): 0.8544 0.0000 0.0000 0.0000 0.8544 0.0000 0.0000 0.0000 0.8544 Spin-dipolar contribution to J (Hz): -0.0106 0.0025 -0.0114 -0.0136 -0.0196 0.0099 -0.0065 0.0157 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0222 -0.0659 -0.0439 -0.0659 -0.1109 0.1798 -0.0439 0.1798 0.0887 Total spin-spin coupling tensor J (Hz): 0.7846 -0.0388 -0.0708 -0.0451 0.8223 0.1115 -0.0660 0.1168 0.9074 Diagonalized JT*J matrix: J[12,24](DSO) -0.085 -2.216 -2.474 iso= -1.592 J[12,24](PSO) 0.173 2.178 2.402 iso= 1.584 J[12,24](FC) 0.854 0.854 0.854 iso= 0.854 J[12,24](SD) -0.022 -0.017 0.013 iso= -0.009 J[12,24](SD/FC) -0.178 -0.042 0.220 iso= 0.000 --------------- --------------- --------------- --------------- J[12,24](Total) 0.742 0.758 1.015 iso= 0.838 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2023 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7104 3.2604 -0.7042 0.6671 -0.2277 -0.3067 -0.1660 -0.3672 -2.5517 Paramagnetic contribution to J (Hz): 1.6984 -3.1109 0.6442 -0.5218 0.2997 0.2556 0.1548 0.3424 2.4668 Fermi-contact contribution to J (Hz): -1.7586 0.0000 0.0000 0.0000 -1.7586 0.0000 0.0000 0.0000 -1.7586 Spin-dipolar contribution to J (Hz): 0.0271 0.0114 0.0317 0.0276 -0.0017 0.0064 0.0205 -0.0073 0.0159 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4011 -0.3480 0.1061 -0.3480 0.1202 -0.2397 0.1061 -0.2397 0.2809 Total spin-spin coupling tensor J (Hz): -2.1447 -0.1871 0.0778 -0.1752 -1.5682 -0.2844 0.1153 -0.2718 -1.5466 Diagonalized JT*J matrix: J[12,25](DSO) -1.767 -2.146 -0.576 iso= -1.497 J[12,25](PSO) 1.744 2.073 0.648 iso= 1.488 J[12,25](FC) -1.759 -1.759 -1.759 iso= -1.759 J[12,25](SD) 0.010 -0.003 0.034 iso= 0.014 J[12,25](SD/FC) 0.534 0.010 -0.544 iso= -0.000 --------------- --------------- --------------- --------------- J[12,25](Total) -1.237 -1.825 -2.197 iso= -1.753 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3094 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.8660 -1.3160 -3.3085 2.7582 -0.3995 -1.8073 3.4016 -0.3870 -1.3896 Paramagnetic contribution to J (Hz): -3.8619 1.5812 3.2061 -2.4054 -0.0405 1.8114 -3.3882 0.4368 0.9213 Fermi-contact contribution to J (Hz): 10.5781 0.0000 0.0000 0.0000 10.5781 0.0000 0.0000 0.0000 10.5781 Spin-dipolar contribution to J (Hz): 0.2854 0.0849 0.0185 0.0048 0.1131 0.1512 -0.0710 0.0433 0.2356 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6031 0.0916 0.0583 0.0916 -0.2541 -0.0639 0.0583 -0.0639 -0.3482 Total spin-spin coupling tensor J (Hz): 12.4707 0.4417 -0.0255 0.4492 9.9970 0.0914 0.0008 0.0293 9.9972 Diagonalized JT*J matrix: J[13,14](DSO) 0.222 -2.100 4.955 iso= 1.026 J[13,14](PSO) -0.745 1.652 -3.889 iso= -0.994 J[13,14](FC) 10.578 10.578 10.578 iso= 10.578 J[13,14](SD) 0.049 0.290 0.295 iso= 0.211 J[13,14](SD/FC) -0.219 -0.389 0.609 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 9.885 10.031 12.548 iso= 10.822 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7803 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4776 -0.9487 -3.3921 3.2512 -3.1651 -3.3140 -3.3361 0.3831 0.6557 Paramagnetic contribution to J (Hz): 0.7128 1.1589 2.8829 -3.0228 2.8550 3.1823 2.8850 -0.5298 -0.6527 Fermi-contact contribution to J (Hz): 0.9109 0.0000 0.0000 0.0000 0.9109 0.0000 0.0000 0.0000 0.9109 Spin-dipolar contribution to J (Hz): 0.0083 -0.0139 -0.0192 0.0259 0.0010 -0.0186 -0.0342 0.0071 -0.0447 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5310 -0.1655 0.0884 -0.1655 0.0038 -0.0340 0.0884 -0.0340 0.5278 Total spin-spin coupling tensor J (Hz): 0.6233 0.0308 -0.4401 0.0889 0.6055 -0.1842 -0.3970 -0.1736 1.3970 Diagonalized JT*J matrix: J[13,15](DSO) -2.706 -3.619 3.338 iso= -0.996 J[13,15](PSO) 2.572 3.244 -2.901 iso= 0.972 J[13,15](FC) 0.911 0.911 0.911 iso= 0.911 J[13,15](SD) -0.020 -0.002 -0.014 iso= -0.012 J[13,15](SD/FC) -0.319 0.038 0.282 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 0.438 0.573 1.615 iso= 0.875 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3044 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1721 -1.5329 -2.4715 0.2019 -2.8266 -0.0836 -0.9887 0.4145 -1.8369 Paramagnetic contribution to J (Hz): 0.0175 1.4630 2.3535 -0.2596 2.7221 0.0958 0.8512 -0.3976 1.7919 Fermi-contact contribution to J (Hz): -0.0657 0.0000 0.0000 0.0000 -0.0657 0.0000 0.0000 0.0000 -0.0657 Spin-dipolar contribution to J (Hz): 0.0059 -0.0112 -0.0052 0.0259 0.0062 -0.0147 0.0050 0.0215 0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2167 0.0560 0.1627 0.0560 0.1121 -0.1037 0.1627 -0.1037 0.1043 Total spin-spin coupling tensor J (Hz): -0.0869 -0.0250 0.0395 0.0242 -0.0519 -0.1062 0.0303 -0.0653 0.0052 Diagonalized JT*J matrix: J[13,16](DSO) -2.374 -2.430 0.313 iso= -1.497 J[13,16](PSO) 2.330 2.369 -0.168 iso= 1.511 J[13,16](FC) -0.066 -0.066 -0.066 iso= -0.066 J[13,16](SD) 0.001 0.014 0.009 iso= 0.008 J[13,16](SD/FC) 0.147 0.041 -0.189 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 0.039 -0.072 -0.101 iso= -0.045 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6602 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8537 -2.1136 -2.2068 -1.7667 -0.6440 1.1169 1.3359 -0.7297 -2.0792 Paramagnetic contribution to J (Hz): -0.6939 1.9283 2.1618 1.6189 0.5465 -1.0956 -1.3756 0.7563 1.9214 Fermi-contact contribution to J (Hz): -0.3345 0.0000 0.0000 0.0000 -0.3345 0.0000 0.0000 0.0000 -0.3345 Spin-dipolar contribution to J (Hz): -0.0051 -0.0304 -0.0122 0.0068 -0.0211 0.0076 0.0152 0.0074 0.0176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0677 0.0390 -0.0338 0.0390 0.0830 0.0738 -0.0338 0.0738 -0.0155 Total spin-spin coupling tensor J (Hz): -0.2475 -0.1767 -0.0911 -0.1021 -0.3701 0.1027 -0.0582 0.1078 -0.4903 Diagonalized JT*J matrix: J[13,17](DSO) 2.081 -2.067 -1.884 iso= -0.623 J[13,17](PSO) -1.849 1.904 1.719 iso= 0.591 J[13,17](FC) -0.334 -0.334 -0.334 iso= -0.334 J[13,17](SD) 0.004 -0.012 -0.000 iso= -0.003 J[13,17](SD/FC) -0.020 0.072 -0.052 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) -0.119 -0.437 -0.551 iso= -0.369 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9782 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6583 -1.4825 -1.5863 -1.2518 -1.5648 1.4301 -0.8554 0.9395 -1.6202 Paramagnetic contribution to J (Hz): 1.6537 1.3952 1.5239 1.1640 1.5629 -1.3729 0.7824 -0.8674 1.6102 Fermi-contact contribution to J (Hz): -0.0764 0.0000 0.0000 0.0000 -0.0764 0.0000 0.0000 0.0000 -0.0764 Spin-dipolar contribution to J (Hz): -0.0146 0.0043 0.0107 0.0058 -0.0127 -0.0093 0.0126 -0.0110 -0.0020 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0458 0.0803 0.1072 0.0803 0.0135 -0.0832 0.1072 -0.0832 0.0324 Total spin-spin coupling tensor J (Hz): -0.1413 -0.0027 0.0555 -0.0016 -0.0775 -0.0352 0.0469 -0.0220 -0.0561 Diagonalized JT*J matrix: J[13,18](DSO) -2.754 -1.814 -0.275 iso= -1.614 J[13,18](PSO) 2.688 1.791 0.347 iso= 1.609 J[13,18](FC) -0.076 -0.076 -0.076 iso= -0.076 J[13,18](SD) 0.007 -0.013 -0.023 iso= -0.010 J[13,18](SD/FC) 0.116 0.023 -0.139 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.020 -0.089 -0.166 iso= -0.092 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1863 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1151 -0.8618 -1.3452 -0.2666 -2.3537 0.5390 -1.9473 1.9361 0.4928 Paramagnetic contribution to J (Hz): 2.0685 0.7902 1.2066 0.2023 2.2858 -0.4450 1.8141 -1.8347 -0.4266 Fermi-contact contribution to J (Hz): -0.0827 0.0000 0.0000 0.0000 -0.0827 0.0000 0.0000 0.0000 -0.0827 Spin-dipolar contribution to J (Hz): -0.0195 -0.0001 0.0130 0.0090 -0.0041 -0.0177 0.0198 -0.0138 -0.0191 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0269 0.1048 0.1213 0.1048 0.0470 -0.0729 0.1213 -0.0729 -0.0201 Total spin-spin coupling tensor J (Hz): -0.1757 0.0332 -0.0044 0.0495 -0.1077 0.0033 0.0078 0.0146 -0.0557 Diagonalized JT*J matrix: J[13,19](DSO) 0.663 -2.789 -1.850 iso= -1.325 J[13,19](PSO) -0.581 2.668 1.841 iso= 1.309 J[13,19](FC) -0.083 -0.083 -0.083 iso= -0.083 J[13,19](SD) -0.023 -0.001 -0.019 iso= -0.014 J[13,19](SD/FC) -0.030 0.114 -0.084 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.054 -0.090 -0.195 iso= -0.113 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9385 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3731 0.5174 0.3965 -0.7497 -0.6675 2.4801 -0.7453 2.7067 -0.2878 Paramagnetic contribution to J (Hz): 3.2215 -0.5423 -0.4318 0.7295 0.7566 -2.2674 0.7326 -2.5195 0.3043 Fermi-contact contribution to J (Hz): -0.5189 0.0000 0.0000 0.0000 -0.5189 0.0000 0.0000 0.0000 -0.5189 Spin-dipolar contribution to J (Hz): 0.0172 0.0163 -0.0035 -0.0147 -0.0153 0.0209 -0.0059 -0.0178 -0.0065 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0994 0.0599 -0.0889 0.0599 -0.1216 -0.1471 -0.0889 -0.1471 0.0220 Total spin-spin coupling tensor J (Hz): -0.5539 0.0514 -0.1277 0.0251 -0.5667 0.0865 -0.1075 0.0222 -0.4870 Diagonalized JT*J matrix: J[13,20](DSO) -0.459 -0.645 -3.224 iso= -1.443 J[13,20](PSO) 0.500 0.712 3.070 iso= 1.427 J[13,20](FC) -0.519 -0.519 -0.519 iso= -0.519 J[13,20](SD) 0.006 -0.007 -0.003 iso= -0.002 J[13,20](SD/FC) 0.076 -0.074 -0.002 iso= -0.000 --------------- --------------- --------------- --------------- J[13,20](Total) -0.396 -0.533 -0.679 iso= -0.536 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2846 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6705 -1.0952 -0.6672 -1.4520 0.5025 2.5031 -0.0621 0.3032 -2.4704 Paramagnetic contribution to J (Hz): 2.5914 1.0071 0.6465 1.3502 -0.3356 -2.4021 0.0284 -0.1950 2.3992 Fermi-contact contribution to J (Hz): 1.4067 0.0000 0.0000 0.0000 1.4067 0.0000 0.0000 0.0000 1.4067 Spin-dipolar contribution to J (Hz): 0.0210 0.0142 -0.0096 -0.0160 0.0183 0.0131 0.0060 -0.0169 0.0234 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2318 0.1145 0.0865 0.1145 -0.2151 -0.0533 0.0865 -0.0533 -0.0169 Total spin-spin coupling tensor J (Hz): 1.5804 0.0405 0.0561 -0.0033 1.3768 0.0608 0.0587 0.0380 1.3421 Diagonalized JT*J matrix: J[13,21](DSO) -2.989 1.365 -3.014 iso= -1.546 J[13,21](PSO) 2.884 -1.138 2.909 iso= 1.552 J[13,21](FC) 1.407 1.407 1.407 iso= 1.407 J[13,21](SD) 0.024 0.019 0.020 iso= 0.021 J[13,21](SD/FC) -0.023 -0.253 0.276 iso= -0.000 --------------- --------------- --------------- --------------- J[13,21](Total) 1.302 1.400 1.598 iso= 1.433 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4600 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2040 -3.4477 -1.1501 -2.5491 3.5436 2.6707 1.7845 -4.2320 -2.3604 Paramagnetic contribution to J (Hz): -0.4506 2.9880 1.2191 2.0939 -2.8749 -2.7531 -1.7296 4.0317 1.9601 Fermi-contact contribution to J (Hz): 3.6245 0.0000 0.0000 0.0000 3.6245 0.0000 0.0000 0.0000 3.6245 Spin-dipolar contribution to J (Hz): -0.0071 -0.0626 -0.0580 -0.0375 0.1857 -0.0345 0.0919 0.0194 0.1219 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2763 -0.3576 0.0246 -0.3576 -0.0518 -0.0100 0.0246 -0.0100 -0.2236 Total spin-spin coupling tensor J (Hz): 3.6470 -0.8799 0.0356 -0.8502 4.4272 -0.1268 0.1715 -0.1909 3.1225 Diagonalized JT*J matrix: J[13,22](DSO) -1.534 -2.460 5.381 iso= 0.462 J[13,22](PSO) 1.140 2.041 -4.547 iso= -0.455 J[13,22](FC) 3.625 3.625 3.625 iso= 3.625 J[13,22](SD) 0.002 0.121 0.177 iso= 0.100 J[13,22](SD/FC) -0.144 -0.224 0.369 iso= 0.000 --------------- --------------- --------------- --------------- J[13,22](Total) 3.088 3.104 5.005 iso= 3.732 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6700 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2915 2.5627 1.1930 -0.2456 3.0006 1.3257 -1.0321 -3.6841 0.1895 Paramagnetic contribution to J (Hz): -1.3698 -2.1474 -1.2872 0.6202 -2.6979 -1.4688 0.8954 3.4472 -0.4557 Fermi-contact contribution to J (Hz): -0.1783 0.0000 0.0000 0.0000 -0.1783 0.0000 0.0000 0.0000 -0.1783 Spin-dipolar contribution to J (Hz): 0.0049 -0.0029 -0.0371 0.0611 0.0506 -0.0439 0.0023 0.0419 0.0421 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0474 0.2763 -0.0578 0.2763 0.3017 -0.2595 -0.0578 -0.2595 -0.2546 Total spin-spin coupling tensor J (Hz): -0.2992 0.6888 -0.1892 0.7120 0.4767 -0.4465 -0.1922 -0.4545 -0.6571 Diagonalized JT*J matrix: J[13,23](DSO) 1.050 -0.385 3.816 iso= 1.494 J[13,23](PSO) -1.372 0.059 -3.210 iso= -1.508 J[13,23](FC) -0.178 -0.178 -0.178 iso= -0.178 J[13,23](SD) -0.011 0.041 0.068 iso= 0.033 J[13,23](SD/FC) -0.165 -0.366 0.531 iso= -0.000 --------------- --------------- --------------- --------------- J[13,23](Total) -0.677 -0.829 1.027 iso= -0.160 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7690 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9587 1.2572 0.7974 0.5081 1.6583 2.1248 -0.0207 -0.2071 -2.8004 Paramagnetic contribution to J (Hz): 2.8412 -1.1071 -0.7808 -0.3545 -1.3856 -2.0869 0.0423 0.2535 2.6485 Fermi-contact contribution to J (Hz): 0.1460 0.0000 0.0000 0.0000 0.1460 0.0000 0.0000 0.0000 0.1460 Spin-dipolar contribution to J (Hz): -0.0004 -0.0377 0.0041 0.0053 -0.0259 0.0023 -0.0036 -0.0228 0.0136 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0524 -0.0984 0.0706 -0.0984 -0.1900 -0.1301 0.0706 -0.1301 0.1373 Total spin-spin coupling tensor J (Hz): 0.0806 0.0141 0.0913 0.0605 0.2028 -0.0899 0.0886 -0.1066 0.1450 Diagonalized JT*J matrix: J[13,24](DSO) -2.256 -0.638 -1.206 iso= -1.367 J[13,24](PSO) 2.125 0.738 1.241 iso= 1.368 J[13,24](FC) 0.146 0.146 0.146 iso= 0.146 J[13,24](SD) 0.003 -0.019 0.003 iso= -0.004 J[13,24](SD/FC) -0.036 -0.060 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[13,24](Total) -0.018 0.167 0.280 iso= 0.143 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0506 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5997 2.5101 2.2845 0.6311 -0.7830 1.3260 0.0738 0.5198 -1.5595 Paramagnetic contribution to J (Hz): 0.6417 -2.3799 -2.2084 -0.5221 0.7407 -1.2610 -0.0550 -0.4694 1.4546 Fermi-contact contribution to J (Hz): 0.1094 0.0000 0.0000 0.0000 0.1094 0.0000 0.0000 0.0000 0.1094 Spin-dipolar contribution to J (Hz): -0.0293 0.0196 -0.0259 -0.0435 -0.0093 -0.0178 -0.0009 0.0357 -0.0218 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0207 -0.0876 -0.0266 -0.0876 -0.0396 -0.0429 -0.0266 -0.0429 0.0606 Total spin-spin coupling tensor J (Hz): 0.1013 0.0622 0.0236 -0.0220 0.0183 0.0043 -0.0087 0.0432 0.0432 Diagonalized JT*J matrix: J[13,25](DSO) -2.128 -2.233 1.419 iso= -0.981 J[13,25](PSO) 1.983 2.125 -1.271 iso= 0.946 J[13,25](FC) 0.109 0.109 0.109 iso= 0.109 J[13,25](SD) -0.027 0.002 -0.036 iso= -0.020 J[13,25](SD/FC) 0.073 0.049 -0.122 iso= 0.000 --------------- --------------- --------------- --------------- J[13,25](Total) 0.011 0.053 0.099 iso= 0.054 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7707 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3414 -0.1662 0.2257 -2.2697 -7.2597 -8.0963 3.2111 2.3640 7.8212 Paramagnetic contribution to J (Hz): 4.1414 0.3720 0.3067 2.3127 6.7909 7.0943 -2.4740 -2.6232 -5.2292 Fermi-contact contribution to J (Hz): -14.3918 0.0000 0.0000 0.0000 -14.3918 0.0000 0.0000 0.0000 -14.3918 Spin-dipolar contribution to J (Hz): -0.1574 0.3872 0.0789 0.2014 0.8190 -0.4598 0.2865 0.4234 0.6503 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.6321 -1.8521 -1.0411 -1.8521 -2.5677 0.0161 -1.0411 0.0161 -1.0661 Total spin-spin coupling tensor J (Hz): -12.1170 -1.2590 -0.4298 -1.6076 -16.6093 -1.4457 -0.0176 0.1803 -12.2155 Diagonalized JT*J matrix: J[14,15](DSO) -5.187 8.488 -8.081 iso= -1.593 J[14,15](PSO) 3.864 -5.726 7.566 iso= 1.901 J[14,15](FC) -14.392 -14.392 -14.392 iso= -14.392 J[14,15](SD) -0.265 0.672 0.905 iso= 0.437 J[14,15](SD/FC) 4.284 -1.173 -3.113 iso= -0.001 --------------- --------------- --------------- --------------- J[14,15](Total) -11.696 -12.131 -17.115 iso= -13.647 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6207 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0268 -4.0561 -5.1754 0.3737 -1.8380 0.6651 -0.6347 1.9980 0.9485 Paramagnetic contribution to J (Hz): 1.0669 3.6576 4.7142 -0.7106 1.7026 -0.3092 0.1745 -1.6698 -0.9155 Fermi-contact contribution to J (Hz): 0.6710 0.0000 0.0000 0.0000 0.6710 0.0000 0.0000 0.0000 0.6710 Spin-dipolar contribution to J (Hz): 0.0688 0.0029 -0.0648 -0.0101 0.0259 0.0285 0.0362 0.1050 -0.0152 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1522 0.1624 -0.1147 0.1624 -0.2290 -0.1278 -0.1147 -0.1278 0.3823 Total spin-spin coupling tensor J (Hz): 0.6277 -0.2332 -0.6406 -0.1846 0.3324 0.2566 -0.5386 0.3053 1.0712 Diagonalized JT*J matrix: J[14,16](DSO) -3.576 -2.126 3.785 iso= -0.639 J[14,16](PSO) 3.147 1.816 -3.109 iso= 0.618 J[14,16](FC) 0.671 0.671 0.671 iso= 0.671 J[14,16](SD) 0.060 -0.036 0.055 iso= 0.027 J[14,16](SD/FC) -0.087 -0.085 0.173 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.215 0.240 1.576 iso= 0.677 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3983 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7601 -3.0376 -2.4953 -0.4153 4.0999 3.6594 0.6695 -2.5458 -2.0601 Paramagnetic contribution to J (Hz): 0.5312 2.4729 2.3774 -0.0795 -3.4262 -3.3842 -0.7156 2.7533 1.6841 Fermi-contact contribution to J (Hz): 8.0412 0.0000 0.0000 0.0000 8.0412 0.0000 0.0000 0.0000 8.0412 Spin-dipolar contribution to J (Hz): 0.0944 -0.0930 0.1143 -0.1065 0.1891 0.0573 -0.0391 -0.0026 0.2056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2029 -0.0393 -0.0078 -0.0393 0.5158 0.0218 -0.0078 0.0218 -0.3117 Total spin-spin coupling tensor J (Hz): 7.7039 -0.6971 -0.0114 -0.6407 9.4198 0.3543 -0.0930 0.2267 7.5591 Diagonalized JT*J matrix: J[14,17](DSO) -0.922 -2.544 4.745 iso= 0.427 J[14,17](PSO) 0.456 2.130 -3.797 iso= -0.404 J[14,17](FC) 8.041 8.041 8.041 iso= 8.041 J[14,17](SD) 0.041 0.205 0.243 iso= 0.163 J[14,17](SD/FC) -0.170 -0.286 0.457 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 7.447 7.547 9.690 iso= 8.228 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3262 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0250 -1.3722 -1.2272 0.1804 -0.5290 2.2376 0.1760 1.4397 -1.1954 Paramagnetic contribution to J (Hz): 2.9118 1.3244 1.1843 -0.2324 0.6550 -2.0851 -0.2217 -1.2639 1.2301 Fermi-contact contribution to J (Hz): 1.8095 0.0000 0.0000 0.0000 1.8095 0.0000 0.0000 0.0000 1.8095 Spin-dipolar contribution to J (Hz): 0.0238 -0.0138 -0.0220 0.0138 0.0135 -0.0022 0.0202 -0.0043 0.0176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0691 0.1090 -0.0399 0.1090 -0.0868 -0.2529 -0.0399 -0.2529 0.0173 Total spin-spin coupling tensor J (Hz): 1.7892 0.0474 -0.1048 0.0708 1.8622 -0.1025 -0.0654 -0.0813 1.8791 Diagonalized JT*J matrix: J[14,18](DSO) -3.071 1.094 -2.772 iso= -1.583 J[14,18](PSO) 2.952 -0.835 2.680 iso= 1.599 J[14,18](FC) 1.810 1.810 1.810 iso= 1.810 J[14,18](SD) 0.022 0.013 0.020 iso= 0.018 J[14,18](SD/FC) 0.026 -0.299 0.273 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) 1.738 1.782 2.011 iso= 1.843 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8311 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.1645 0.0653 0.0871 0.3962 -2.2876 0.9228 0.7983 2.8474 0.9599 Paramagnetic contribution to J (Hz): 2.9985 -0.0588 -0.0933 -0.3639 2.2702 -0.6946 -0.7778 -2.6474 -0.8039 Fermi-contact contribution to J (Hz): -0.3075 0.0000 0.0000 0.0000 -0.3075 0.0000 0.0000 0.0000 -0.3075 Spin-dipolar contribution to J (Hz): 0.0071 -0.0089 -0.0124 0.0256 0.0004 -0.0216 0.0173 -0.0191 -0.0177 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2350 0.1015 -0.0690 0.1015 -0.0252 -0.2141 -0.0690 -0.2141 -0.2102 Total spin-spin coupling tensor J (Hz): -0.2314 0.0990 -0.0876 0.1593 -0.3498 -0.0074 -0.0313 -0.0331 -0.3794 Diagonalized JT*J matrix: J[14,19](DSO) -3.099 1.792 -3.185 iso= -1.497 J[14,19](PSO) 2.958 -1.509 3.016 iso= 1.488 J[14,19](FC) -0.308 -0.308 -0.308 iso= -0.308 J[14,19](SD) 0.015 -0.030 0.004 iso= -0.003 J[14,19](SD/FC) 0.300 -0.334 0.034 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.134 -0.389 -0.437 iso= -0.320 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6921 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2396 1.2627 1.1525 1.0437 -1.0929 1.5394 1.0619 1.6681 -1.1857 Paramagnetic contribution to J (Hz): 2.1763 -1.1846 -1.0928 -0.9627 1.1414 -1.4439 -1.0048 -1.5834 1.1652 Fermi-contact contribution to J (Hz): 0.0279 0.0000 0.0000 0.0000 0.0279 0.0000 0.0000 0.0000 0.0279 Spin-dipolar contribution to J (Hz): -0.0149 -0.0023 0.0086 -0.0140 -0.0140 -0.0114 -0.0055 -0.0148 -0.0083 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0376 -0.0722 0.0012 -0.0722 -0.1291 -0.0664 0.0012 -0.0664 0.0916 Total spin-spin coupling tensor J (Hz): -0.0128 0.0036 0.0695 -0.0052 -0.0666 0.0178 0.0528 0.0036 0.0908 Diagonalized JT*J matrix: J[14,20](DSO) -2.970 -0.755 -0.794 iso= -1.506 J[14,20](PSO) 2.862 0.826 0.794 iso= 1.494 J[14,20](FC) 0.028 0.028 0.028 iso= 0.028 J[14,20](SD) -0.014 -0.017 -0.007 iso= -0.012 J[14,20](SD/FC) 0.054 -0.148 0.094 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.039 -0.066 0.116 iso= 0.004 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6131 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3254 -0.0024 0.2202 1.1833 0.7308 2.0524 0.1402 0.0147 -1.9226 Paramagnetic contribution to J (Hz): 2.2352 0.0501 -0.2018 -1.1417 -0.6191 -1.9993 -0.1204 0.0679 1.8543 Fermi-contact contribution to J (Hz): 0.1417 0.0000 0.0000 0.0000 0.1417 0.0000 0.0000 0.0000 0.1417 Spin-dipolar contribution to J (Hz): -0.0173 -0.0095 0.0088 -0.0002 -0.0169 0.0034 0.0068 -0.0174 -0.0018 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0215 -0.0736 -0.0186 -0.0736 -0.0705 -0.0212 -0.0186 -0.0212 0.0491 Total spin-spin coupling tensor J (Hz): 0.0556 -0.0354 0.0086 -0.0321 0.1660 0.0353 0.0079 0.0440 0.1207 Diagonalized JT*J matrix: J[14,21](DSO) -1.909 -2.314 0.706 iso= -1.172 J[14,21](PSO) 1.846 2.224 -0.600 iso= 1.157 J[14,21](FC) 0.142 0.142 0.142 iso= 0.142 J[14,21](SD) -0.022 0.005 -0.019 iso= -0.012 J[14,21](SD/FC) -0.016 0.051 -0.035 iso= 0.000 --------------- --------------- --------------- --------------- J[14,21](Total) 0.041 0.107 0.194 iso= 0.114 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9963 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1554 0.1677 0.7718 1.7924 2.9862 1.9681 -1.6351 -2.6889 -0.9387 Paramagnetic contribution to J (Hz): 0.0295 0.0948 -0.7899 -1.5152 -2.7126 -2.0071 1.5813 2.5859 0.6987 Fermi-contact contribution to J (Hz): -0.1759 0.0000 0.0000 0.0000 -0.1759 0.0000 0.0000 0.0000 -0.1759 Spin-dipolar contribution to J (Hz): -0.0161 0.0424 0.0040 0.0042 0.0338 -0.0062 0.0065 0.0082 0.0369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0416 0.0003 -0.0115 0.0003 0.1752 0.0332 -0.0115 0.0332 -0.1339 Total spin-spin coupling tensor J (Hz): -0.3595 0.3052 -0.0257 0.2817 0.3067 -0.0120 -0.0588 -0.0616 -0.5128 Diagonalized JT*J matrix: J[14,22](DSO) 2.607 0.350 -1.064 iso= 0.631 J[14,22](PSO) -2.255 -0.564 0.834 iso= -0.661 J[14,22](FC) -0.176 -0.176 -0.176 iso= -0.176 J[14,22](SD) 0.034 -0.013 0.034 iso= 0.018 J[14,22](SD/FC) 0.049 0.067 -0.116 iso= -0.000 --------------- --------------- --------------- --------------- J[14,22](Total) 0.259 -0.335 -0.489 iso= -0.189 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5446 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4818 1.3016 0.9184 0.5533 -0.1631 0.6020 -1.4095 -1.2554 -1.1865 Paramagnetic contribution to J (Hz): -0.4236 -1.2050 -0.9484 -0.4666 0.1546 -0.6251 1.3894 1.2343 1.0989 Fermi-contact contribution to J (Hz): -0.0064 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 -0.0064 Spin-dipolar contribution to J (Hz): 0.0045 0.0032 -0.0006 -0.0018 0.0029 0.0005 -0.0011 -0.0004 0.0046 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0178 -0.0029 -0.0128 -0.0029 -0.0061 -0.0024 -0.0128 -0.0024 -0.0117 Total spin-spin coupling tensor J (Hz): 0.0741 0.0969 -0.0433 0.0820 -0.0181 -0.0250 -0.0340 -0.0239 -0.1011 Diagonalized JT*J matrix: J[14,23](DSO) -0.815 -1.187 1.134 iso= -0.289 J[14,23](PSO) 0.743 1.101 -1.014 iso= 0.277 J[14,23](FC) -0.006 -0.006 -0.006 iso= -0.006 J[14,23](SD) 0.003 0.004 0.005 iso= 0.004 J[14,23](SD/FC) 0.006 -0.017 0.011 iso= -0.000 --------------- --------------- --------------- --------------- J[14,23](Total) -0.070 -0.105 0.130 iso= -0.015 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3957 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.9902 -6.4376 2.4929 -0.1171 0.2569 -0.9585 -0.6264 1.4663 -1.0729 Paramagnetic contribution to J (Hz): -1.5654 5.6950 -2.5232 -0.5044 -0.1287 0.9219 0.5759 -1.4561 0.6022 Fermi-contact contribution to J (Hz): 7.7931 0.0000 0.0000 0.0000 7.7931 0.0000 0.0000 0.0000 7.7931 Spin-dipolar contribution to J (Hz): 0.1915 -0.0298 -0.0165 -0.0652 0.2027 -0.0002 -0.1261 -0.1223 0.0838 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2748 -0.3164 0.2061 -0.3164 -0.1185 -0.0815 0.2061 -0.0815 -0.1576 Total spin-spin coupling tensor J (Hz): 8.6841 -1.0888 0.1593 -1.0032 8.0054 -0.1184 0.0294 -0.1937 7.2486 Diagonalized JT*J matrix: J[15,16](DSO) -0.890 -2.505 4.570 iso= 0.391 J[15,16](PSO) 0.421 2.098 -3.611 iso= -0.364 J[15,16](FC) 7.793 7.793 7.793 iso= 7.793 J[15,16](SD) 0.029 0.213 0.237 iso= 0.159 J[15,16](SD/FC) -0.183 -0.287 0.468 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 7.170 7.311 9.457 iso= 7.979 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0710 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.1652 -3.1223 1.7084 -0.8086 -0.1190 -2.5397 1.0848 -3.8228 -2.5931 Paramagnetic contribution to J (Hz): 4.0164 2.7657 -1.5589 0.4395 0.4485 2.2335 -0.9098 3.5595 2.3629 Fermi-contact contribution to J (Hz): 13.0787 0.0000 0.0000 0.0000 13.0787 0.0000 0.0000 0.0000 13.0787 Spin-dipolar contribution to J (Hz): 0.0161 0.0448 -0.0266 0.0418 -0.0259 -0.0023 0.0196 0.0344 0.0190 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1837 0.5540 0.1184 0.5540 -0.3203 -0.3136 0.1184 -0.3136 0.5027 Total spin-spin coupling tensor J (Hz): 12.7623 0.2422 0.2413 0.2267 13.0619 -0.6222 0.3131 -0.5426 13.3702 Diagonalized JT*J matrix: J[15,17](DSO) -3.632 -4.878 1.633 iso= -2.292 J[15,17](PSO) 3.634 4.538 -1.343 iso= 2.276 J[15,17](FC) 13.079 13.079 13.079 iso= 13.079 J[15,17](SD) -0.019 0.044 -0.016 iso= 0.003 J[15,17](SD/FC) -0.738 0.263 0.473 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 12.324 13.046 13.825 iso= 13.065 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9234 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4336 -2.1781 0.0726 -0.2907 1.1839 -0.5537 -0.1076 1.6769 -2.5887 Paramagnetic contribution to J (Hz): 2.3180 2.0685 -0.1121 0.1966 -0.9703 0.6772 0.0949 -1.6047 2.4617 Fermi-contact contribution to J (Hz): -0.5134 0.0000 0.0000 0.0000 -0.5134 0.0000 0.0000 0.0000 -0.5134 Spin-dipolar contribution to J (Hz): 0.0041 -0.0144 -0.0272 0.0199 -0.0141 -0.0085 -0.0031 -0.0053 -0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2201 0.0609 -0.0025 0.0609 -0.2591 -0.0104 -0.0025 -0.0104 0.0392 Total spin-spin coupling tensor J (Hz): -0.4048 -0.0631 -0.0692 -0.0133 -0.5730 0.1045 -0.0183 0.0564 -0.6078 Diagonalized JT*J matrix: J[15,18](DSO) -1.460 -0.653 -1.725 iso= -1.279 J[15,18](PSO) 1.446 0.734 1.629 iso= 1.270 J[15,18](FC) -0.513 -0.513 -0.513 iso= -0.513 J[15,18](SD) 0.007 -0.020 -0.004 iso= -0.006 J[15,18](SD/FC) 0.142 -0.082 -0.060 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) -0.379 -0.533 -0.673 iso= -0.529 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7984 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2616 0.0719 0.1626 0.3045 2.3723 -0.8622 0.1569 4.8099 0.7001 Paramagnetic contribution to J (Hz): -0.5599 -0.1127 -0.1912 -0.3126 -2.0906 1.1923 -0.1753 -4.3918 -0.7472 Fermi-contact contribution to J (Hz): -0.2063 0.0000 0.0000 0.0000 -0.2063 0.0000 0.0000 0.0000 -0.2063 Spin-dipolar contribution to J (Hz): -0.0134 -0.0077 -0.0067 0.0127 0.0618 0.0496 0.0024 -0.0272 0.0447 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0375 0.0735 0.0016 0.0735 0.1292 0.2265 0.0016 0.2265 -0.0913 Total spin-spin coupling tensor J (Hz): -0.5555 0.0250 -0.0337 0.0782 0.2663 0.6063 -0.0143 0.6174 -0.3000 Diagonalized JT*J matrix: J[15,19](DSO) 0.271 3.520 -0.457 iso= 1.111 J[15,19](PSO) -0.499 -3.063 0.165 iso= -1.133 J[15,19](FC) -0.206 -0.206 -0.206 iso= -0.206 J[15,19](SD) -0.003 0.064 0.032 iso= 0.031 J[15,19](SD/FC) -0.044 0.276 -0.232 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) -0.482 0.592 -0.699 iso= -0.196 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1831 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3392 1.8721 -0.2147 1.0415 0.9111 -0.6651 0.7936 1.9358 -1.7698 Paramagnetic contribution to J (Hz): 1.2616 -1.7703 0.2373 -0.9250 -0.8082 0.7184 -0.7754 -1.8885 1.6645 Fermi-contact contribution to J (Hz): 0.0568 0.0000 0.0000 0.0000 0.0568 0.0000 0.0000 0.0000 0.0568 Spin-dipolar contribution to J (Hz): -0.0122 0.0066 0.0055 -0.0031 -0.0064 -0.0204 0.0147 0.0032 0.0012 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0574 0.0051 -0.0164 0.0051 -0.0649 -0.0317 -0.0164 -0.0317 0.0074 Total spin-spin coupling tensor J (Hz): 0.0243 0.1136 0.0118 0.1185 0.0884 0.0011 0.0166 0.0188 -0.0399 Diagonalized JT*J matrix: J[15,20](DSO) -1.866 -1.805 1.473 iso= -0.733 J[15,20](PSO) 1.752 1.698 -1.333 iso= 0.706 J[15,20](FC) 0.057 0.057 0.057 iso= 0.057 J[15,20](SD) 0.007 -0.017 -0.007 iso= -0.006 J[15,20](SD/FC) 0.011 0.002 -0.013 iso= -0.000 --------------- --------------- --------------- --------------- J[15,20](Total) -0.039 -0.065 0.177 iso= 0.024 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6772 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8963 0.0594 -0.0349 0.8192 1.0077 -0.9511 0.0033 -0.3607 -2.5968 Paramagnetic contribution to J (Hz): 2.8018 -0.0207 0.0425 -0.7701 -0.8416 0.9381 -0.0003 0.3509 2.5095 Fermi-contact contribution to J (Hz): 0.0167 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 0.0000 0.0167 Spin-dipolar contribution to J (Hz): -0.0108 -0.0138 0.0098 0.0061 -0.0251 -0.0068 0.0067 0.0038 0.0026 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0429 -0.0782 0.0023 -0.0782 -0.1198 -0.0780 0.0023 -0.0780 0.0768 Total spin-spin coupling tensor J (Hz): -0.0456 -0.0533 0.0198 -0.0229 0.0379 -0.0978 0.0120 -0.0840 0.0087 Diagonalized JT*J matrix: J[15,21](DSO) -2.915 -1.589 0.019 iso= -1.495 J[15,21](PSO) 2.813 1.614 0.043 iso= 1.490 J[15,21](FC) 0.017 0.017 0.017 iso= 0.017 J[15,21](SD) -0.014 -0.009 -0.011 iso= -0.011 J[15,21](SD/FC) 0.057 -0.108 0.050 iso= -0.000 --------------- --------------- --------------- --------------- J[15,21](Total) -0.042 -0.075 0.118 iso= 0.000 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7859 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3268 0.1899 -0.2038 0.9145 -0.0922 -1.8206 -1.1624 -3.1916 -1.0022 Paramagnetic contribution to J (Hz): 3.1850 -0.0639 0.1262 -0.8055 0.2439 1.6289 1.0901 2.9881 0.9711 Fermi-contact contribution to J (Hz): -0.2546 0.0000 0.0000 0.0000 -0.2546 0.0000 0.0000 0.0000 -0.2546 Spin-dipolar contribution to J (Hz): -0.0059 0.0131 0.0113 -0.0264 -0.0170 0.0264 0.0264 0.0142 0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0097 -0.1921 0.0167 -0.1921 -0.1626 0.1861 0.0167 0.1861 0.1532 Total spin-spin coupling tensor J (Hz): -0.3926 -0.0531 -0.0497 -0.1095 -0.2824 0.0209 -0.0293 -0.0032 -0.1309 Diagonalized JT*J matrix: J[15,22](DSO) -1.772 0.010 -2.658 iso= -1.474 J[15,22](PSO) 1.690 0.083 2.627 iso= 1.467 J[15,22](FC) -0.255 -0.255 -0.255 iso= -0.255 J[15,22](SD) 0.001 -0.015 -0.008 iso= -0.007 J[15,22](SD/FC) 0.213 -0.068 -0.145 iso= 0.000 --------------- --------------- --------------- --------------- J[15,22](Total) -0.122 -0.245 -0.439 iso= -0.269 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7713 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.9635 -0.0020 -0.1948 6.0390 -1.0290 -4.7774 -9.3055 -6.4167 1.9170 Paramagnetic contribution to J (Hz): 5.9068 0.5827 -0.3315 -5.0229 0.9844 3.0672 8.1307 4.6006 -0.8703 Fermi-contact contribution to J (Hz): -14.0455 0.0000 0.0000 0.0000 -14.0455 0.0000 0.0000 0.0000 -14.0455 Spin-dipolar contribution to J (Hz): 0.8370 -0.1605 0.5341 0.3486 0.0293 -0.3670 -0.2236 -0.5158 0.4220 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.5955 -0.5790 -1.0173 -0.5790 2.4593 2.5096 -1.0173 2.5096 0.1345 Total spin-spin coupling tensor J (Hz): -15.8608 -0.1588 -1.0095 0.7857 -11.6016 0.4324 -2.4156 0.1777 -12.4423 Diagonalized JT*J matrix: J[16,17](DSO) -5.246 8.379 -8.209 iso= -1.692 J[16,17](PSO) 3.890 -5.580 7.711 iso= 2.007 J[16,17](FC) -14.046 -14.046 -14.046 iso= -14.046 J[16,17](SD) -0.280 0.675 0.893 iso= 0.429 J[16,17](SD/FC) 4.212 -1.264 -2.949 iso= -0.001 --------------- --------------- --------------- --------------- J[16,17](Total) -11.470 -11.835 -16.600 iso= -13.302 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4918 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4442 -1.2340 -0.5377 4.8024 3.1883 0.3214 2.7033 2.1294 -1.1373 Paramagnetic contribution to J (Hz): 2.1660 1.5659 0.6538 -4.3889 -2.6717 0.1147 -2.4940 -1.6776 0.8995 Fermi-contact contribution to J (Hz): 3.5070 0.0000 0.0000 0.0000 3.5070 0.0000 0.0000 0.0000 3.5070 Spin-dipolar contribution to J (Hz): 0.1458 -0.0232 0.0361 0.0773 0.1036 0.0555 -0.0842 0.1206 0.0492 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1897 0.0809 -0.0052 0.0809 0.3889 -0.0937 -0.0052 -0.0937 -0.1979 Total spin-spin coupling tensor J (Hz): 3.1850 0.3896 0.1469 0.5717 4.5162 0.3979 0.1199 0.4787 3.1206 Diagonalized JT*J matrix: J[16,18](DSO) -1.347 -3.170 4.124 iso= -0.131 J[16,18](PSO) 0.932 2.749 -3.287 iso= 0.131 J[16,18](FC) 3.507 3.507 3.507 iso= 3.507 J[16,18](SD) -0.003 0.144 0.157 iso= 0.100 J[16,18](SD/FC) -0.095 -0.199 0.295 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 2.994 3.031 4.797 iso= 3.607 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5210 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4232 1.4999 0.5021 0.2566 -1.6462 -0.6638 6.1678 3.0593 -0.2732 Paramagnetic contribution to J (Hz): -1.2106 -1.1955 -0.0017 0.0986 1.3823 0.9176 -5.6025 -2.7440 0.3269 Fermi-contact contribution to J (Hz): 3.2056 0.0000 0.0000 0.0000 3.2056 0.0000 0.0000 0.0000 3.2056 Spin-dipolar contribution to J (Hz): 0.0603 0.1404 -0.0129 0.0241 0.0499 0.0357 0.0704 -0.0287 0.1353 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3348 -0.1122 0.1856 -0.1122 -0.2098 -0.0837 0.1856 -0.0837 -0.1237 Total spin-spin coupling tensor J (Hz): 3.8134 0.3326 0.6731 0.2671 2.7818 0.2059 0.8213 0.2029 3.2708 Diagonalized JT*J matrix: J[16,19](DSO) -1.902 -2.914 4.320 iso= -0.165 J[16,19](PSO) 1.502 2.517 -3.520 iso= 0.166 J[16,19](FC) 3.206 3.206 3.206 iso= 3.206 J[16,19](SD) 0.012 0.095 0.138 iso= 0.082 J[16,19](SD/FC) -0.117 -0.156 0.274 iso= 0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 2.701 2.748 4.417 iso= 3.289 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2985 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0071 1.5415 -0.0388 1.8901 -1.8274 -0.1956 1.8378 0.8841 -2.6696 Paramagnetic contribution to J (Hz): 0.1400 -1.4097 0.1005 -1.7139 1.8224 0.2320 -1.7695 -0.8591 2.5720 Fermi-contact contribution to J (Hz): 0.8895 0.0000 0.0000 0.0000 0.8895 0.0000 0.0000 0.0000 0.8895 Spin-dipolar contribution to J (Hz): 0.0103 -0.0161 -0.0294 0.0105 0.0068 -0.0061 0.0208 -0.0022 0.0117 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1212 -0.2337 -0.0753 -0.2337 0.0850 -0.0477 -0.0753 -0.0477 0.0358 Total spin-spin coupling tensor J (Hz): 0.9115 -0.1179 -0.0429 -0.0470 0.9763 -0.0175 0.0139 -0.0249 0.8394 Diagonalized JT*J matrix: J[16,20](DSO) -0.519 -1.145 -2.840 iso= -1.501 J[16,20](PSO) 0.602 1.196 2.736 iso= 1.511 J[16,20](FC) 0.889 0.889 0.889 iso= 0.889 J[16,20](SD) 0.004 0.014 0.010 iso= 0.010 J[16,20](SD/FC) -0.155 -0.082 0.237 iso= -0.000 --------------- --------------- --------------- --------------- J[16,20](Total) 0.822 0.872 1.033 iso= 0.909 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0546 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4156 0.6425 -0.1862 3.4776 -0.1731 -0.5296 -0.4247 -0.4825 -2.4139 Paramagnetic contribution to J (Hz): 1.4365 -0.4276 0.1438 -3.3005 0.2642 0.4904 0.4323 0.4787 2.2867 Fermi-contact contribution to J (Hz): -0.4734 0.0000 0.0000 0.0000 -0.4734 0.0000 0.0000 0.0000 -0.4734 Spin-dipolar contribution to J (Hz): 0.0061 -0.0245 -0.0202 0.0018 -0.0069 -0.0152 0.0065 0.0086 -0.0175 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0157 -0.1405 -0.0434 -0.1405 -0.1743 0.0463 -0.0434 0.0463 0.1583 Total spin-spin coupling tensor J (Hz): -0.4308 0.0499 -0.1060 0.0385 -0.5636 -0.0082 -0.0292 0.0512 -0.4599 Diagonalized JT*J matrix: J[16,21](DSO) -0.917 -1.433 -1.653 iso= -1.334 J[16,21](PSO) 0.954 1.437 1.596 iso= 1.329 J[16,21](FC) -0.473 -0.473 -0.473 iso= -0.473 J[16,21](SD) 0.003 -0.022 0.001 iso= -0.006 J[16,21](SD/FC) 0.060 0.002 -0.062 iso= -0.000 --------------- --------------- --------------- --------------- J[16,21](Total) -0.374 -0.489 -0.591 iso= -0.485 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8360 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7045 0.5879 -0.5273 1.7144 -1.5480 -0.7236 -3.1898 -1.3244 -0.8180 Paramagnetic contribution to J (Hz): 0.8023 -0.4675 0.3718 -1.5805 1.4632 0.6437 3.0095 1.2404 0.7829 Fermi-contact contribution to J (Hz): 0.0223 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0000 0.0223 Spin-dipolar contribution to J (Hz): -0.0116 -0.0205 0.0361 0.0027 -0.0028 0.0164 0.0013 0.0098 -0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1242 -0.1126 0.1366 -0.1126 0.1301 0.1008 0.1366 0.1008 -0.0058 Total spin-spin coupling tensor J (Hz): -0.0158 -0.0127 0.0172 0.0240 0.0648 0.0373 -0.0424 0.0266 -0.0234 Diagonalized JT*J matrix: J[16,22](DSO) 1.485 -2.548 -2.007 iso= -1.023 J[16,22](PSO) -1.268 2.404 1.912 iso= 1.016 J[16,22](FC) 0.022 0.022 0.022 iso= 0.022 J[16,22](SD) -0.030 0.005 0.007 iso= -0.006 J[16,22](SD/FC) -0.224 0.098 0.126 iso= 0.000 --------------- --------------- --------------- --------------- J[16,22](Total) -0.014 -0.019 0.059 iso= 0.009 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5281 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5877 -0.6936 -2.2843 1.6832 -1.3869 5.0040 1.5758 -0.1704 3.3318 Paramagnetic contribution to J (Hz): 2.1795 0.6912 2.3439 -1.6049 1.2670 -4.4491 -1.4800 0.7035 -2.8129 Fermi-contact contribution to J (Hz): 3.4523 0.0000 0.0000 0.0000 3.4523 0.0000 0.0000 0.0000 3.4523 Spin-dipolar contribution to J (Hz): 0.0353 0.0172 0.0208 -0.0956 0.1013 0.0845 0.1072 0.0104 0.1115 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0636 -0.0630 -0.2564 -0.0630 -0.2305 0.0132 -0.2564 0.0132 0.2951 Total spin-spin coupling tensor J (Hz): 3.0158 -0.0483 -0.1760 -0.0803 3.2032 0.6526 -0.0534 0.5566 4.3779 Diagonalized JT*J matrix: J[17,18](DSO) -2.149 -2.826 4.332 iso= -0.214 J[17,18](PSO) 1.746 2.429 -3.541 iso= 0.211 J[17,18](FC) 3.452 3.452 3.452 iso= 3.452 J[17,18](SD) 0.042 0.070 0.137 iso= 0.083 J[17,18](SD/FC) -0.147 -0.116 0.264 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 2.944 3.009 4.644 iso= 3.532 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0804 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.1750 -0.5010 1.8320 -0.4713 -5.0573 -1.0590 3.2228 -1.3127 1.8290 Paramagnetic contribution to J (Hz): 3.9968 0.5001 -1.4816 0.4969 4.7022 1.1022 -2.8614 1.3643 -1.3094 Fermi-contact contribution to J (Hz): 16.1602 0.0000 0.0000 0.0000 16.1602 0.0000 0.0000 0.0000 16.1602 Spin-dipolar contribution to J (Hz): 0.0417 -0.0108 -0.0387 -0.0082 0.0459 -0.0213 -0.0458 -0.0158 -0.0312 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1395 -0.3454 -0.3284 -0.3454 -0.0249 -0.6763 -0.3284 -0.6763 -0.1137 Total spin-spin coupling tensor J (Hz): 16.1632 -0.3572 -0.0166 -0.3281 15.8262 -0.6544 -0.0129 -0.6405 16.5349 Diagonalized JT*J matrix: J[17,19](DSO) -3.941 -5.085 1.622 iso= -2.468 J[17,19](PSO) 3.935 4.759 -1.304 iso= 2.463 J[17,19](FC) 16.160 16.160 16.160 iso= 16.160 J[17,19](SD) -0.002 0.061 -0.002 iso= 0.019 J[17,19](SD/FC) -0.821 0.344 0.478 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 15.331 16.239 16.955 iso= 16.175 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8382 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6379 0.1754 2.5197 1.4373 -2.9468 1.2646 2.4566 0.2936 -0.9290 Paramagnetic contribution to J (Hz): 0.7455 -0.0627 -2.3359 -1.3096 2.8496 -1.1780 -2.2323 -0.1944 0.9017 Fermi-contact contribution to J (Hz): -0.4760 0.0000 0.0000 0.0000 -0.4760 0.0000 0.0000 0.0000 -0.4760 Spin-dipolar contribution to J (Hz): -0.0298 -0.0205 -0.0256 -0.0033 0.0136 -0.0155 0.0071 -0.0065 -0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1092 -0.2629 -0.1511 -0.2629 0.0784 -0.0558 -0.1511 -0.0558 0.0306 Total spin-spin coupling tensor J (Hz): -0.5074 -0.1707 0.0072 -0.1386 -0.4813 0.0152 0.0804 0.0369 -0.4759 Diagonalized JT*J matrix: J[17,20](DSO) -2.374 -0.199 -1.940 iso= -1.505 J[17,20](PSO) 2.273 0.253 1.971 iso= 1.499 J[17,20](FC) -0.476 -0.476 -0.476 iso= -0.476 J[17,20](SD) 0.005 -0.010 -0.014 iso= -0.006 J[17,20](SD/FC) 0.235 -0.032 -0.203 iso= -0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -0.338 -0.463 -0.663 iso= -0.488 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0313 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4432 -0.2473 1.2707 3.6103 1.0048 3.1056 -0.0135 -0.3273 0.0011 Paramagnetic contribution to J (Hz): -0.4152 0.5133 -1.1271 -3.2864 -0.9364 -2.9469 0.1475 0.4551 -0.1889 Fermi-contact contribution to J (Hz): -0.1675 0.0000 0.0000 0.0000 -0.1675 0.0000 0.0000 0.0000 -0.1675 Spin-dipolar contribution to J (Hz): 0.0149 0.0046 0.0213 0.0080 0.0443 -0.0189 0.0387 0.0125 0.0010 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0435 0.0601 -0.0008 0.0601 0.0479 0.1281 -0.0008 0.1281 -0.0046 Total spin-spin coupling tensor J (Hz): -0.1681 0.3307 0.1641 0.3921 -0.0069 0.2678 0.1719 0.2685 -0.3590 Diagonalized JT*J matrix: J[17,21](DSO) 2.110 0.351 -1.012 iso= 0.483 J[17,21](PSO) -1.955 -0.363 0.778 iso= -0.513 J[17,21](FC) -0.168 -0.168 -0.168 iso= -0.168 J[17,21](SD) 0.032 -0.003 0.031 iso= 0.020 J[17,21](SD/FC) 0.151 -0.033 -0.118 iso= -0.000 --------------- --------------- --------------- --------------- J[17,21](Total) 0.170 -0.215 -0.489 iso= -0.178 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3896 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.8428 -0.9503 1.5646 1.6605 2.2456 0.6449 -4.0766 0.1661 1.6613 Paramagnetic contribution to J (Hz): -3.1448 1.2000 -1.8729 -1.3557 -2.6323 -0.7310 3.6497 -0.2731 -1.9866 Fermi-contact contribution to J (Hz): 0.0511 0.0000 0.0000 0.0000 0.0511 0.0000 0.0000 0.0000 0.0511 Spin-dipolar contribution to J (Hz): 0.0147 0.0485 -0.1215 -0.0741 -0.0127 -0.0243 0.1033 0.0281 -0.0026 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6087 0.1566 -0.3782 0.1566 -0.2842 0.0287 -0.3782 0.0287 -0.3245 Total spin-spin coupling tensor J (Hz): 1.3725 0.4547 -0.8080 0.3872 -0.6324 -0.0817 -0.7018 -0.0501 -0.6012 Diagonalized JT*J matrix: J[17,22](DSO) 2.468 0.894 4.388 iso= 2.583 J[17,22](PSO) -2.923 -1.328 -3.512 iso= -2.588 J[17,22](FC) 0.051 0.051 0.051 iso= 0.051 J[17,22](SD) -0.008 -0.004 0.012 iso= -0.000 J[17,22](SD/FC) -0.267 -0.482 0.750 iso= 0.000 --------------- --------------- --------------- --------------- J[17,22](Total) -0.679 -0.871 1.689 iso= 0.046 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7154 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0097 -0.3504 0.7735 0.1825 -0.9263 0.1833 -1.8689 0.0280 -1.0569 Paramagnetic contribution to J (Hz): -0.8964 0.3675 -0.8218 -0.1551 0.8676 -0.1887 1.8268 -0.0289 0.9838 Fermi-contact contribution to J (Hz): 0.0386 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 0.0000 0.0386 Spin-dipolar contribution to J (Hz): 0.0084 0.0011 -0.0021 0.0017 0.0045 -0.0031 0.0013 0.0010 0.0063 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0081 -0.0244 -0.0284 -0.0244 0.0028 0.0068 -0.0284 0.0068 -0.0110 Total spin-spin coupling tensor J (Hz): 0.1683 -0.0061 -0.0788 0.0047 -0.0127 -0.0017 -0.0692 0.0070 -0.0391 Diagonalized JT*J matrix: J[17,23](DSO) -0.920 -1.180 1.127 iso= -0.324 J[17,23](PSO) 0.865 1.099 -1.009 iso= 0.318 J[17,23](FC) 0.039 0.039 0.039 iso= 0.039 J[17,23](SD) 0.005 0.006 0.008 iso= 0.006 J[17,23](SD/FC) 0.000 -0.026 0.026 iso= -0.000 --------------- --------------- --------------- --------------- J[17,23](Total) -0.012 -0.063 0.191 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7115 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6166 -0.1115 0.9439 2.0325 -0.7470 0.5475 -0.3774 -0.0172 -1.0706 Paramagnetic contribution to J (Hz): -0.5183 0.1866 -0.9499 -1.9663 0.7005 -0.5451 0.3731 0.0190 0.9949 Fermi-contact contribution to J (Hz): -0.0095 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 -0.0095 Spin-dipolar contribution to J (Hz): 0.0038 0.0029 0.0009 -0.0041 0.0025 -0.0006 0.0018 -0.0056 0.0018 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0156 0.0361 0.0141 0.0361 0.0118 0.0183 0.0141 0.0183 0.0037 Total spin-spin coupling tensor J (Hz): 0.0771 0.1140 0.0089 0.0981 -0.0418 0.0201 0.0115 0.0144 -0.0797 Diagonalized JT*J matrix: J[17,24](DSO) -1.076 -1.111 0.986 iso= -0.400 J[17,24](PSO) 1.010 1.050 -0.884 iso= 0.392 J[17,24](FC) -0.010 -0.010 -0.010 iso= -0.010 J[17,24](SD) -0.000 0.006 0.003 iso= 0.003 J[17,24](SD/FC) -0.002 -0.033 0.035 iso= -0.000 --------------- --------------- --------------- --------------- J[17,24](Total) -0.077 -0.097 0.130 iso= -0.015 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7696 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4977 -4.3839 0.2549 -6.5227 2.3337 -0.1015 7.3821 -8.2944 -5.7417 Paramagnetic contribution to J (Hz): 1.5560 2.6674 0.0267 4.6357 -1.3208 -0.6156 -6.5975 7.0087 5.6137 Fermi-contact contribution to J (Hz): -14.2879 0.0000 0.0000 0.0000 -14.2879 0.0000 0.0000 0.0000 -14.2879 Spin-dipolar contribution to J (Hz): 0.1880 -0.3833 -0.5098 -0.5535 0.2879 0.2518 0.0733 -0.4415 0.8275 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.5404 2.7693 1.3949 2.7693 1.0023 0.3359 1.3949 0.3359 -2.5431 Total spin-spin coupling tensor J (Hz): -12.5012 0.6695 1.1666 0.3289 -11.9848 -0.1294 2.2528 -1.3913 -16.1315 Diagonalized JT*J matrix: J[18,19](DSO) -5.158 8.365 -8.114 iso= -1.635 J[18,19](PSO) 3.811 -5.567 7.605 iso= 1.950 J[18,19](FC) -14.288 -14.288 -14.288 iso= -14.288 J[18,19](SD) -0.274 0.677 0.901 iso= 0.434 J[18,19](SD/FC) 4.265 -1.196 -3.069 iso= -0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -11.643 -12.009 -16.965 iso= -13.539 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7670 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4234 -2.2686 -1.6448 1.4844 -3.1786 -0.5858 2.7622 -0.4325 -3.1994 Paramagnetic contribution to J (Hz): -2.7398 2.3402 1.5850 -1.4132 2.8015 0.5450 -2.8330 0.4340 2.8125 Fermi-contact contribution to J (Hz): 0.8563 0.0000 0.0000 0.0000 0.8563 0.0000 0.0000 0.0000 0.8563 Spin-dipolar contribution to J (Hz): 0.0039 0.0037 -0.0423 0.0393 -0.0346 0.0560 0.0108 0.0221 -0.0222 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1581 -0.3741 0.3105 -0.3741 0.0952 -0.0685 0.3105 -0.0685 0.0627 Total spin-spin coupling tensor J (Hz): 1.3856 -0.2987 0.2084 -0.2636 0.5398 -0.0533 0.2505 -0.0450 0.5099 Diagonalized JT*J matrix: J[18,20](DSO) -2.371 -3.659 3.075 iso= -0.985 J[18,20](PSO) 2.201 3.262 -2.589 iso= 0.958 J[18,20](FC) 0.856 0.856 0.856 iso= 0.856 J[18,20](SD) -0.041 0.011 -0.023 iso= -0.018 J[18,20](SD/FC) -0.210 0.004 0.206 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 0.437 0.474 1.524 iso= 0.812 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3537 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7332 -0.9904 -1.0689 5.5310 -1.3162 -3.0549 -2.8253 0.5155 1.4074 Paramagnetic contribution to J (Hz): -1.3244 1.3503 0.4700 -5.0461 1.1280 2.7182 2.2250 -0.7859 -1.5206 Fermi-contact contribution to J (Hz): 11.2387 0.0000 0.0000 0.0000 11.2387 0.0000 0.0000 0.0000 11.2387 Spin-dipolar contribution to J (Hz): 0.2387 0.0393 -0.0581 -0.0765 0.2604 -0.0750 -0.1061 -0.0262 0.0947 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0847 0.2233 -0.3202 0.2233 -0.2284 -0.1991 -0.3202 -0.1991 0.1434 Total spin-spin coupling tensor J (Hz): 11.9708 0.6224 -0.9772 0.6316 11.0826 -0.6109 -1.0266 -0.4957 11.3636 Diagonalized JT*J matrix: J[18,21](DSO) -0.358 -2.426 4.608 iso= 0.608 J[18,21](PSO) -0.143 2.015 -3.589 iso= -0.572 J[18,21](FC) 11.239 11.239 11.239 iso= 11.239 J[18,21](SD) 0.050 0.268 0.276 iso= 0.198 J[18,21](SD/FC) -0.198 -0.334 0.531 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) 10.590 10.762 13.065 iso= 11.472 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6652 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3230 -0.7952 -0.2842 0.1151 -1.9190 -0.2910 -3.2773 1.9545 1.0040 Paramagnetic contribution to J (Hz): 1.2941 0.7411 0.0653 -0.1579 1.7568 0.3389 3.0885 -1.9038 -0.9026 Fermi-contact contribution to J (Hz): -0.3563 0.0000 0.0000 0.0000 -0.3563 0.0000 0.0000 0.0000 -0.3563 Spin-dipolar contribution to J (Hz): -0.0108 -0.0389 -0.0038 0.0020 -0.0045 -0.0292 0.0029 0.0060 -0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0114 -0.0004 0.0031 -0.0004 0.1246 0.0563 0.0031 0.0563 -0.1131 Total spin-spin coupling tensor J (Hz): -0.4074 -0.0933 -0.2197 -0.0412 -0.3985 0.0750 -0.1828 0.1131 -0.3732 Diagonalized JT*J matrix: J[18,22](DSO) 1.784 -2.035 -1.988 iso= -0.746 J[18,22](PSO) -1.546 1.874 1.820 iso= 0.716 J[18,22](FC) -0.356 -0.356 -0.356 iso= -0.356 J[18,22](SD) -0.004 -0.011 -0.005 iso= -0.007 J[18,22](SD/FC) -0.017 0.081 -0.064 iso= 0.000 --------------- --------------- --------------- --------------- J[18,22](Total) -0.139 -0.447 -0.593 iso= -0.393 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7934 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4091 -0.7462 -0.8609 1.5417 -1.5725 -0.8438 -0.8630 0.3801 -0.7100 Paramagnetic contribution to J (Hz): -0.3059 0.7828 0.7703 -1.5189 1.4982 0.8304 0.7840 -0.3974 0.6971 Fermi-contact contribution to J (Hz): 0.0087 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0087 Spin-dipolar contribution to J (Hz): 0.0106 -0.0023 -0.0013 0.0051 0.0075 -0.0012 0.0017 -0.0025 0.0107 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0202 0.0001 0.0260 0.0001 -0.0113 0.0022 0.0260 0.0022 0.0315 Total spin-spin coupling tensor J (Hz): 0.1023 0.0343 -0.0659 0.0280 -0.0694 -0.0124 -0.0513 -0.0176 0.0381 Diagonalized JT*J matrix: J[18,24](DSO) -1.167 -1.648 0.942 iso= -0.624 J[18,24](PSO) 1.111 1.570 -0.792 iso= 0.630 J[18,24](FC) 0.009 0.009 0.009 iso= 0.009 J[18,24](SD) 0.011 0.007 0.011 iso= 0.010 J[18,24](SD/FC) 0.040 -0.012 -0.028 iso= 0.000 --------------- --------------- --------------- --------------- J[18,24](Total) 0.004 -0.074 0.141 iso= 0.024 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3492 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1434 3.8097 -4.5839 1.4639 1.9635 -2.7484 1.4668 1.0387 -1.2471 Paramagnetic contribution to J (Hz): -1.7320 -3.1504 4.2277 -0.7970 -1.9705 2.4465 -1.7118 -1.2683 0.9443 Fermi-contact contribution to J (Hz): 11.1538 0.0000 0.0000 0.0000 11.1538 0.0000 0.0000 0.0000 11.1538 Spin-dipolar contribution to J (Hz): 0.2484 0.1013 0.0901 0.0582 0.1267 -0.1014 -0.0301 -0.0657 0.2298 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0830 0.3625 -0.1753 0.3625 0.1986 -0.1122 -0.1753 -0.1122 -0.2813 Total spin-spin coupling tensor J (Hz): 11.8966 1.1232 -0.4414 1.0876 11.4721 -0.5155 -0.4503 -0.4075 10.7994 Diagonalized JT*J matrix: J[19,20](DSO) -0.518 -1.762 5.140 iso= 0.953 J[19,20](PSO) 0.018 1.351 -4.127 iso= -0.919 J[19,20](FC) 11.154 11.154 11.154 iso= 11.154 J[19,20](SD) 0.049 0.266 0.289 iso= 0.202 J[19,20](SD/FC) -0.191 -0.348 0.539 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 10.512 10.661 12.995 iso= 11.389 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0304 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.4510 0.4828 -0.7873 1.3333 -0.1993 -5.3478 -0.2910 -1.9222 -1.4217 Paramagnetic contribution to J (Hz): 4.2213 -0.2371 0.5770 -1.0686 0.3661 4.9485 0.0853 1.4681 1.4212 Fermi-contact contribution to J (Hz): 9.9220 0.0000 0.0000 0.0000 9.9220 0.0000 0.0000 0.0000 9.9220 Spin-dipolar contribution to J (Hz): -0.0218 -0.0276 -0.0120 -0.0015 -0.0169 0.0505 0.0320 0.0131 -0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2953 -0.5135 0.4207 -0.5135 0.1319 0.0478 0.4207 0.0478 0.1639 Total spin-spin coupling tensor J (Hz): 9.3751 -0.2955 0.1984 -0.2503 10.2039 -0.3010 0.2469 -0.3932 10.0812 Diagonalized JT*J matrix: J[19,21](DSO) -3.332 -4.498 1.758 iso= -2.024 J[19,21](PSO) 3.335 4.146 -1.473 iso= 2.003 J[19,21](FC) 9.922 9.922 9.922 iso= 9.922 J[19,21](SD) -0.033 0.022 -0.032 iso= -0.014 J[19,21](SD/FC) -0.619 0.198 0.421 iso= 0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 9.274 9.790 10.597 iso= 9.887 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7979 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.4445 0.1672 -0.2958 0.2815 -2.8800 -1.1066 -1.1212 -1.2363 1.9473 Paramagnetic contribution to J (Hz): 3.3249 -0.1546 0.1548 -0.2622 2.7159 1.0083 0.9796 1.1974 -1.7143 Fermi-contact contribution to J (Hz): -0.2521 0.0000 0.0000 0.0000 -0.2521 0.0000 0.0000 0.0000 -0.2521 Spin-dipolar contribution to J (Hz): 0.0057 -0.0164 -0.0011 -0.0197 -0.0187 -0.0195 0.0193 0.0102 -0.0224 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0900 -0.0290 0.2459 -0.0290 0.1361 -0.0472 0.2459 -0.0472 -0.0461 Total spin-spin coupling tensor J (Hz): -0.4559 -0.0329 0.1037 -0.0293 -0.2987 -0.1651 0.1235 -0.0759 -0.0877 Diagonalized JT*J matrix: J[19,22](DSO) 1.127 -2.805 -2.699 iso= -1.459 J[19,22](PSO) -1.011 2.660 2.677 iso= 1.442 J[19,22](FC) -0.252 -0.252 -0.252 iso= -0.252 J[19,22](SD) -0.008 -0.026 -0.001 iso= -0.012 J[19,22](SD/FC) 0.137 0.076 -0.213 iso= -0.000 --------------- --------------- --------------- --------------- J[19,22](Total) -0.008 -0.346 -0.488 iso= -0.281 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7390 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0233 0.6785 -1.5981 1.2902 -0.9706 -1.7322 -0.4194 -0.4425 -0.4904 Paramagnetic contribution to J (Hz): 1.0579 -0.6279 1.5139 -1.2140 0.9285 1.6782 0.3146 0.3893 0.4935 Fermi-contact contribution to J (Hz): 0.0182 0.0000 0.0000 0.0000 0.0182 0.0000 0.0000 0.0000 0.0182 Spin-dipolar contribution to J (Hz): 0.0085 -0.0074 0.0022 0.0081 0.0080 -0.0040 -0.0103 0.0001 0.0008 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0926 0.0391 0.0512 0.0391 0.0713 -0.0233 0.0512 -0.0233 0.0213 Total spin-spin coupling tensor J (Hz): -0.0313 0.0824 -0.0309 0.1234 0.0554 -0.0814 -0.0640 -0.0764 0.0434 Diagonalized JT*J matrix: J[19,24](DSO) -1.665 -1.941 1.122 iso= -0.828 J[19,24](PSO) 1.591 1.867 -0.979 iso= 0.827 J[19,24](FC) 0.018 0.018 0.018 iso= 0.018 J[19,24](SD) -0.001 0.008 0.011 iso= 0.006 J[19,24](SD/FC) 0.040 -0.031 -0.009 iso= -0.000 --------------- --------------- --------------- --------------- J[19,24](Total) -0.016 -0.080 0.164 iso= 0.023 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7714 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2606 -0.8828 4.7784 -8.1719 -3.7300 -9.6440 5.1135 -1.2990 0.8589 Paramagnetic contribution to J (Hz): 1.3267 0.2722 -3.1705 7.0295 4.0401 8.2147 -3.4265 0.4301 -0.2864 Fermi-contact contribution to J (Hz): -14.2372 0.0000 0.0000 0.0000 -14.2372 0.0000 0.0000 0.0000 -14.2372 Spin-dipolar contribution to J (Hz): 0.1970 0.4410 0.4624 -0.1945 0.8380 -0.3295 0.5480 0.3617 0.2787 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.5704 -0.8617 -2.9723 -0.8617 -2.6262 -0.3528 -2.9723 -0.3528 1.0561 Total spin-spin coupling tensor J (Hz): -12.4037 -1.0312 -0.9020 -2.1986 -15.7154 -2.1117 -0.7373 -0.8600 -12.3299 Diagonalized JT*J matrix: J[20,21](DSO) -5.229 8.807 -7.711 iso= -1.377 J[20,21](PSO) 3.880 -5.998 7.198 iso= 1.693 J[20,21](FC) -14.237 -14.237 -14.237 iso= -14.237 J[20,21](SD) -0.273 0.686 0.901 iso= 0.438 J[20,21](SD/FC) 4.313 -1.183 -3.131 iso= 0.000 --------------- --------------- --------------- --------------- J[20,21](Total) -11.545 -11.925 -16.979 iso= -13.483 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0609 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.3815 0.8310 2.2947 0.3928 -4.4825 0.1352 2.7062 2.3926 2.3969 Paramagnetic contribution to J (Hz): 4.0268 -0.8067 -2.1388 -0.3553 4.2337 0.0946 -2.6020 -2.1637 -1.8451 Fermi-contact contribution to J (Hz): 12.8049 0.0000 0.0000 0.0000 12.8049 0.0000 0.0000 0.0000 12.8049 Spin-dipolar contribution to J (Hz): 0.0567 -0.0194 0.0153 0.0358 0.0248 -0.0209 -0.0159 -0.0329 -0.0233 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3002 0.1986 0.5475 0.1986 0.0175 -0.5184 0.5475 -0.5184 -0.3178 Total spin-spin coupling tensor J (Hz): 12.8071 0.2035 0.7187 0.2719 12.5984 -0.3096 0.6359 -0.3223 13.0157 Diagonalized JT*J matrix: J[20,22](DSO) -3.618 -4.687 1.838 iso= -2.156 J[20,22](PSO) 3.616 4.360 -1.561 iso= 2.138 J[20,22](FC) 12.805 12.805 12.805 iso= 12.805 J[20,22](SD) -0.000 0.047 0.011 iso= 0.019 J[20,22](SD/FC) -0.820 0.309 0.511 iso= -0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 11.982 12.834 13.605 iso= 12.807 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7380 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9364 -0.7925 -2.1175 -0.0348 -2.7169 0.5283 -0.8995 1.4820 1.3694 Paramagnetic contribution to J (Hz): 2.8789 0.7371 1.8849 -0.0023 2.5760 -0.4582 0.6968 -1.4077 -1.1942 Fermi-contact contribution to J (Hz): -0.0496 0.0000 0.0000 0.0000 -0.0496 0.0000 0.0000 0.0000 -0.0496 Spin-dipolar contribution to J (Hz): 0.0089 0.0082 0.0306 -0.0108 -0.0032 -0.0080 0.0199 -0.0123 -0.0223 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0401 0.0661 0.1545 0.0661 0.1745 -0.1168 0.1545 -0.1168 -0.1344 Total spin-spin coupling tensor J (Hz): -0.1383 0.0190 -0.0475 0.0183 -0.0193 -0.0547 -0.0284 -0.0549 -0.0311 Diagonalized JT*J matrix: J[20,23](DSO) -1.536 0.641 -3.390 iso= -1.428 J[20,23](PSO) 1.530 -0.487 3.217 iso= 1.420 J[20,23](FC) -0.050 -0.050 -0.050 iso= -0.050 J[20,23](SD) -0.011 -0.028 0.022 iso= -0.006 J[20,23](SD/FC) 0.104 -0.154 0.050 iso= -0.000 --------------- --------------- --------------- --------------- J[20,23](Total) 0.038 -0.077 -0.150 iso= -0.063 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1461 -0.4015 -2.7562 1.3906 -0.0108 -3.7604 0.2684 0.3486 3.2805 Paramagnetic contribution to J (Hz): 0.1292 0.4939 2.2984 -1.2577 -0.2772 3.5680 -0.6827 -0.4781 -3.0013 Fermi-contact contribution to J (Hz): -0.1875 0.0000 0.0000 0.0000 -0.1875 0.0000 0.0000 0.0000 -0.1875 Spin-dipolar contribution to J (Hz): 0.0084 0.0496 -0.0060 -0.0025 0.0275 -0.0061 -0.0495 -0.0460 0.0734 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1939 0.0354 -0.1060 0.0354 -0.1105 -0.3340 -0.1060 -0.3340 0.3045 Total spin-spin coupling tensor J (Hz): -0.3899 0.1774 -0.5699 0.1658 -0.5585 -0.5325 -0.5698 -0.5095 0.4695 Diagonalized JT*J matrix: J[20,24](DSO) -0.461 -0.726 4.311 iso= 1.041 J[20,24](PSO) 0.177 0.395 -3.721 iso= -1.050 J[20,24](FC) -0.188 -0.188 -0.188 iso= -0.188 J[20,24](SD) -0.008 0.020 0.097 iso= 0.036 J[20,24](SD/FC) -0.150 -0.295 0.445 iso= -0.000 --------------- --------------- --------------- --------------- J[20,24](Total) -0.630 -0.793 0.944 iso= -0.160 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6000 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2251 -1.6402 -2.6777 0.8196 -1.0069 -0.1953 0.0397 0.1624 -0.4353 Paramagnetic contribution to J (Hz): -1.0244 1.5543 2.5411 -0.8420 0.8908 0.2345 -0.1392 -0.1239 0.3158 Fermi-contact contribution to J (Hz): 0.2168 0.0000 0.0000 0.0000 0.2168 0.0000 0.0000 0.0000 0.2168 Spin-dipolar contribution to J (Hz): -0.0492 0.0115 -0.0398 0.0201 -0.0280 0.0412 0.0364 0.0163 -0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0139 0.0540 0.0327 0.0540 0.0164 -0.0664 0.0327 -0.0664 -0.0302 Total spin-spin coupling tensor J (Hz): 0.3822 -0.0204 -0.1437 0.0516 0.0891 0.0139 -0.0305 -0.0116 0.0562 Diagonalized JT*J matrix: J[20,25](DSO) -0.986 -1.140 1.909 iso= -0.072 J[20,25](PSO) 0.822 1.027 -1.667 iso= 0.061 J[20,25](FC) 0.217 0.217 0.217 iso= 0.217 J[20,25](SD) -0.038 -0.006 -0.043 iso= -0.029 J[20,25](SD/FC) 0.026 -0.009 -0.017 iso= 0.000 --------------- --------------- --------------- --------------- J[20,25](Total) 0.040 0.089 0.398 iso= 0.176 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3680 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0596 1.0115 1.0369 -0.4094 1.4968 0.1677 -1.8140 7.2531 1.8204 Paramagnetic contribution to J (Hz): 0.6174 -1.1787 -1.1542 0.2526 -1.3087 0.4858 1.6397 -6.5069 -1.4932 Fermi-contact contribution to J (Hz): 8.0219 0.0000 0.0000 0.0000 8.0219 0.0000 0.0000 0.0000 8.0219 Spin-dipolar contribution to J (Hz): 0.0664 -0.0223 -0.0470 -0.1456 0.1920 0.0548 0.0714 0.0205 0.2444 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2583 0.1747 0.0891 0.1747 0.2208 0.4078 0.0891 0.4078 0.0371 Total spin-spin coupling tensor J (Hz): 7.3878 -0.0148 -0.0750 -0.1277 8.6228 1.1162 -0.0138 1.1745 8.6306 Diagonalized JT*J matrix: J[21,22](DSO) -0.911 -2.196 5.365 iso= 0.753 J[21,22](PSO) 0.451 1.759 -4.394 iso= -0.728 J[21,22](FC) 8.022 8.022 8.022 iso= 8.022 J[21,22](SD) 0.041 0.202 0.259 iso= 0.168 J[21,22](SD/FC) -0.221 -0.301 0.523 iso= -0.000 --------------- --------------- --------------- --------------- J[21,22](Total) 7.381 7.485 9.775 iso= 8.214 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7442 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5820 -2.2533 -0.4388 -0.5492 -1.3083 0.2014 -2.2880 2.6977 -0.9006 Paramagnetic contribution to J (Hz): 0.6535 2.1343 0.2597 0.4138 1.2057 -0.0809 2.1206 -2.6000 0.8774 Fermi-contact contribution to J (Hz): -0.2808 0.0000 0.0000 0.0000 -0.2808 0.0000 0.0000 0.0000 -0.2808 Spin-dipolar contribution to J (Hz): -0.0186 -0.0063 0.0259 -0.0135 -0.0139 -0.0136 -0.0128 -0.0077 0.0075 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0532 0.1205 0.0706 0.1205 -0.0569 0.0507 0.0706 0.0507 0.1103 Total spin-spin coupling tensor J (Hz): -0.2811 -0.0048 -0.0827 -0.0285 -0.4543 0.1576 -0.1095 0.1407 -0.1862 Diagonalized JT*J matrix: J[21,23](DSO) 1.279 -1.843 -2.227 iso= -0.930 J[21,23](PSO) -1.083 1.756 2.063 iso= 0.912 J[21,23](FC) -0.281 -0.281 -0.281 iso= -0.281 J[21,23](SD) -0.007 -0.018 0.001 iso= -0.008 J[21,23](SD/FC) 0.016 0.064 -0.080 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) -0.076 -0.322 -0.523 iso= -0.307 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6230 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4722 -3.0028 -0.0980 2.4264 -0.4771 -0.8974 -0.9224 1.4758 1.3128 Paramagnetic contribution to J (Hz): -2.9753 2.8710 -0.2471 -2.4690 0.1383 0.8960 0.5421 -1.4214 -1.4810 Fermi-contact contribution to J (Hz): -0.2215 0.0000 0.0000 0.0000 -0.2215 0.0000 0.0000 0.0000 -0.2215 Spin-dipolar contribution to J (Hz): 0.0565 0.0447 -0.0246 -0.0707 0.0375 0.0141 -0.0163 -0.0407 -0.0125 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4782 -0.0502 -0.1176 -0.0502 -0.3932 0.0450 -0.1176 0.0450 -0.0849 Total spin-spin coupling tensor J (Hz): 0.8102 -0.1373 -0.4872 -0.1635 -0.9160 0.0576 -0.5142 0.0587 -0.4872 Diagonalized JT*J matrix: J[21,24](DSO) 1.219 -0.386 3.476 iso= 1.436 J[21,24](PSO) -1.531 0.072 -2.859 iso= -1.439 J[21,24](FC) -0.222 -0.222 -0.222 iso= -0.222 J[21,24](SD) -0.019 0.040 0.060 iso= 0.027 J[21,24](SD/FC) -0.102 -0.376 0.478 iso= 0.000 --------------- --------------- --------------- --------------- J[21,24](Total) -0.655 -0.872 0.934 iso= -0.198 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5840 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6806 -2.3953 0.1003 0.3045 -1.5067 -0.0224 0.1818 -0.0321 -1.4839 Paramagnetic contribution to J (Hz): -0.5631 2.3222 -0.0910 -0.3545 1.4516 0.0167 -0.2085 0.0343 1.4007 Fermi-contact contribution to J (Hz): 0.0114 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0114 Spin-dipolar contribution to J (Hz): -0.0192 -0.0051 0.0045 0.0176 -0.0010 0.0017 0.0006 0.0030 -0.0185 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0585 0.0386 0.0379 0.0386 0.0062 -0.0294 0.0379 -0.0294 0.0522 Total spin-spin coupling tensor J (Hz): 0.0513 -0.0396 0.0518 0.0063 -0.0385 -0.0333 0.0119 -0.0241 -0.0380 Diagonalized JT*J matrix: J[21,25](DSO) -1.192 -1.080 -0.038 iso= -0.770 J[21,25](PSO) 1.186 1.045 0.058 iso= 0.763 J[21,25](FC) 0.011 0.011 0.011 iso= 0.011 J[21,25](SD) -0.010 -0.011 -0.018 iso= -0.013 J[21,25](SD/FC) -0.001 -0.030 0.031 iso= -0.000 --------------- --------------- --------------- --------------- J[21,25](Total) -0.006 -0.065 0.045 iso= -0.008 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3720 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.7159 -0.8506 2.9512 -0.5578 -0.3534 0.2458 -4.7862 0.3986 -2.2108 Paramagnetic contribution to J (Hz): -3.7710 0.8369 -3.0801 0.5867 -0.1254 -0.2435 4.5067 -0.4266 1.8126 Fermi-contact contribution to J (Hz): 6.0329 0.0000 0.0000 0.0000 6.0329 0.0000 0.0000 0.0000 6.0329 Spin-dipolar contribution to J (Hz): 0.2447 0.0403 -0.0327 -0.0053 0.0116 -0.0762 0.0248 0.0811 0.2171 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5141 -0.2355 -0.1541 -0.2355 -0.1834 0.0606 -0.1541 0.0606 -0.3310 Total spin-spin coupling tensor J (Hz): 7.7366 -0.2089 -0.3157 -0.2119 5.3823 -0.0132 -0.4088 0.1138 5.5208 Diagonalized JT*J matrix: J[22,23](DSO) -0.568 -2.202 4.922 iso= 0.717 J[22,23](PSO) 0.107 1.770 -3.960 iso= -0.695 J[22,23](FC) 6.033 6.033 6.033 iso= 6.033 J[22,23](SD) 0.020 0.213 0.240 iso= 0.158 J[22,23](SD/FC) -0.231 -0.347 0.578 iso= -0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 5.361 5.466 7.813 iso= 6.213 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5984 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3207 0.2691 3.2020 5.2980 -0.7046 3.6540 0.4278 0.1960 -1.4911 Paramagnetic contribution to J (Hz): -0.9042 0.2040 -2.9077 -4.7989 0.5540 -3.5090 -0.2198 -0.0643 1.1822 Fermi-contact contribution to J (Hz): 1.2822 0.0000 0.0000 0.0000 1.2822 0.0000 0.0000 0.0000 1.2822 Spin-dipolar contribution to J (Hz): 0.0848 0.0139 0.0101 0.0534 0.0473 0.0139 0.0518 -0.0978 -0.0183 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2766 0.0751 0.1433 0.0751 0.0885 0.2777 0.1433 0.2777 0.1877 Total spin-spin coupling tensor J (Hz): 1.5068 0.5622 0.4478 0.6277 1.2674 0.4366 0.4032 0.3117 1.1427 Diagonalized JT*J matrix: J[22,24](DSO) -2.812 -2.443 4.380 iso= -0.292 J[22,24](PSO) 2.398 2.123 -3.689 iso= 0.277 J[22,24](FC) 1.282 1.282 1.282 iso= 1.282 J[22,24](SD) 0.043 -0.005 0.075 iso= 0.038 J[22,24](SD/FC) -0.135 -0.093 0.227 iso= -0.000 --------------- --------------- --------------- --------------- J[22,24](Total) 0.777 0.864 2.276 iso= 1.306 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3634 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3395 -0.5754 2.6058 0.6031 -2.8600 0.4985 0.7114 -0.0255 -2.1206 Paramagnetic contribution to J (Hz): -0.1596 0.5583 -2.4811 -0.5859 2.7654 -0.4761 -0.6187 0.0305 2.0637 Fermi-contact contribution to J (Hz): 1.0297 0.0000 0.0000 0.0000 1.0297 0.0000 0.0000 0.0000 1.0297 Spin-dipolar contribution to J (Hz): -0.0126 -0.0147 0.0113 0.0131 0.0034 0.0235 -0.0264 -0.0051 0.0058 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2820 -0.0711 -0.1444 -0.0711 0.2068 0.0854 -0.1444 0.0854 0.0751 Total spin-spin coupling tensor J (Hz): 0.9151 -0.1029 -0.0084 -0.0408 1.1452 0.1313 -0.0781 0.0853 1.0536 Diagonalized JT*J matrix: J[22,25](DSO) 0.576 -2.525 -2.692 iso= -1.547 J[22,25](PSO) -0.385 2.446 2.608 iso= 1.556 J[22,25](FC) 1.030 1.030 1.030 iso= 1.030 J[22,25](SD) -0.013 -0.004 0.013 iso= -0.001 J[22,25](SD/FC) -0.314 0.034 0.280 iso= -0.000 --------------- --------------- --------------- --------------- J[22,25](Total) 0.893 0.982 1.239 iso= 1.038 ----------------------------------------------------------- NUCLEUS A = H 23 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7658 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2303 -0.2726 0.0460 -3.6630 2.0338 13.1424 -0.8482 2.6139 -1.4469 Paramagnetic contribution to J (Hz): 3.9919 0.0783 -0.5354 3.2598 -0.5629 -11.1762 0.3063 -1.3127 2.0897 Fermi-contact contribution to J (Hz): -19.2999 0.0000 0.0000 0.0000 -19.2999 0.0000 0.0000 0.0000 -19.2999 Spin-dipolar contribution to J (Hz): -0.1772 0.2309 -0.3031 -0.0256 0.7650 0.3499 -0.3362 -0.4795 0.7097 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.5436 -0.5897 1.7603 -0.5897 -1.8753 0.5006 1.7603 0.5006 -1.6676 Total spin-spin coupling tensor J (Hz): -17.1720 -0.5532 0.9678 -1.0185 -18.9394 2.8168 0.8822 1.3223 -19.6150 Diagonalized JT*J matrix: J[23,24](DSO) -4.941 8.368 -8.071 iso= -1.548 J[23,24](PSO) 3.635 -5.625 7.509 iso= 1.840 J[23,24](FC) -19.300 -19.300 -19.300 iso= -19.300 J[23,24](SD) -0.269 0.680 0.887 iso= 0.433 J[23,24](SD/FC) 4.028 -1.305 -2.722 iso= 0.000 --------------- --------------- --------------- --------------- J[23,24](Total) -16.847 -17.182 -21.698 iso= -18.575 ----------------------------------------------------------- NUCLEUS A = H 23 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6651 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9974 0.0434 6.5554 0.5293 -2.2209 1.3987 0.2743 0.4584 0.9658 Paramagnetic contribution to J (Hz): 1.1124 -0.0553 -5.9831 -0.4722 1.8695 -1.4183 0.2874 -0.4627 -0.6829 Fermi-contact contribution to J (Hz): 2.1814 0.0000 0.0000 0.0000 2.1814 0.0000 0.0000 0.0000 2.1814 Spin-dipolar contribution to J (Hz): 0.0739 -0.0057 0.0995 -0.0147 -0.0502 0.0242 -0.0951 -0.1009 0.0836 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2950 0.4169 -0.0361 0.4169 0.0329 0.5972 -0.0361 0.5972 -0.3282 Total spin-spin coupling tensor J (Hz): 2.6654 0.3993 0.6357 0.4593 1.8127 0.6018 0.4306 0.4919 2.2197 Diagonalized JT*J matrix: J[23,25](DSO) -2.021 -3.085 2.854 iso= -0.751 J[23,25](PSO) 1.885 2.697 -2.283 iso= 0.766 J[23,25](FC) 2.181 2.181 2.181 iso= 2.181 J[23,25](SD) 0.023 0.048 0.036 iso= 0.036 J[23,25](SD/FC) -0.637 0.110 0.527 iso= -0.000 --------------- --------------- --------------- --------------- J[23,25](Total) 1.431 1.951 3.316 iso= 2.233 ----------------------------------------------------------- NUCLEUS A = H 24 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5029 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2873 -6.4077 2.1269 0.1293 -0.8851 0.3713 0.5386 -1.9209 -0.6279 Paramagnetic contribution to J (Hz): -0.9066 5.9179 -1.6922 -0.6034 0.7958 -0.6291 -0.1506 1.6130 0.4280 Fermi-contact contribution to J (Hz): 5.5017 0.0000 0.0000 0.0000 5.5017 0.0000 0.0000 0.0000 5.5017 Spin-dipolar contribution to J (Hz): 0.1666 -0.0833 0.0673 0.1107 0.2119 -0.0841 0.0872 -0.0264 0.0571 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5602 -0.1503 -0.1827 -0.1503 -0.3574 0.2482 -0.1827 0.2482 -0.2027 Total spin-spin coupling tensor J (Hz): 6.6091 -0.7235 0.3194 -0.5137 5.2669 -0.0937 0.2925 -0.0861 5.1561 Diagonalized JT*J matrix: J[24,25](DSO) -2.606 -1.183 3.563 iso= -0.075 J[24,25](PSO) 2.296 0.792 -2.771 iso= 0.106 J[24,25](FC) 5.502 5.502 5.502 iso= 5.502 J[24,25](SD) 0.209 0.034 0.193 iso= 0.145 J[24,25](SD/FC) -0.384 -0.037 0.422 iso= 0.000 --------------- --------------- --------------- --------------- J[24,25](Total) 5.017 5.107 6.908 iso= 5.677 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 2.218 5.677 -0.592 0.000 0.301 11 H 2.218 0.000 -18.841 12.260 -0.154 -0.304 12 H 5.677 -18.841 0.000 6.300 -0.324 -0.287 13 H -0.592 12.260 6.300 0.000 10.822 0.875 14 H 0.000 -0.154 -0.324 10.822 0.000 -13.647 15 H 0.301 -0.304 -0.287 0.875 -13.647 0.000 16 H 0.000 0.073 -0.007 -0.045 0.677 7.979 17 H 0.000 -0.061 0.042 -0.369 8.228 13.065 18 H 0.000 -0.025 0.000 -0.092 1.843 -0.529 19 H -0.022 -0.289 -0.006 -0.113 -0.320 -0.196 20 H -0.018 0.019 0.011 -0.536 0.004 0.024 21 H 0.000 -0.058 0.000 1.433 0.114 0.000 22 H 0.000 -0.622 1.127 3.732 -0.189 -0.269 23 H -3.293 6.517 3.839 -0.160 -0.015 0.000 24 H -1.542 3.397 0.838 0.143 0.000 0.000 25 H 10.357 -3.239 -1.753 0.054 0.000 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 -0.022 -0.018 0.000 11 H 0.073 -0.061 -0.025 -0.289 0.019 -0.058 12 H -0.007 0.042 0.000 -0.006 0.011 0.000 13 H -0.045 -0.369 -0.092 -0.113 -0.536 1.433 14 H 0.677 8.228 1.843 -0.320 0.004 0.114 15 H 7.979 13.065 -0.529 -0.196 0.024 0.000 16 H 0.000 -13.302 3.607 3.289 0.909 -0.485 17 H -13.302 0.000 3.532 16.175 -0.488 -0.178 18 H 3.607 3.532 0.000 -13.539 0.812 11.472 19 H 3.289 16.175 -13.539 0.000 11.389 9.887 20 H 0.909 -0.488 0.812 11.389 0.000 -13.483 21 H -0.485 -0.178 11.472 9.887 -13.483 0.000 22 H 0.009 0.046 -0.393 -0.281 12.807 8.214 23 H 0.000 0.039 0.000 0.000 -0.063 -0.307 24 H 0.000 -0.015 0.024 0.023 -0.160 -0.198 25 H 0.000 0.000 0.000 0.000 0.176 -0.008 22 H 23 H 24 H 25 H 10 H 0.000 -3.293 -1.542 10.357 11 H -0.622 6.517 3.397 -3.239 12 H 1.127 3.839 0.838 -1.753 13 H 3.732 -0.160 0.143 0.054 14 H -0.189 -0.015 0.000 0.000 15 H -0.269 0.000 0.000 0.000 16 H 0.009 0.000 0.000 0.000 17 H 0.046 0.039 -0.015 0.000 18 H -0.393 0.000 0.024 0.000 19 H -0.281 0.000 0.023 0.000 20 H 12.807 -0.063 -0.160 0.176 21 H 8.214 -0.307 -0.198 -0.008 22 H 0.000 6.213 1.306 1.038 23 H 6.213 0.000 -18.575 2.233 24 H 1.306 -18.575 0.000 5.677 25 H 1.038 2.233 5.677 0.000 NMR spin-spin coupling calculation done in 16.6 sec Maximum memory used throughout the entire PROP-calculation: 254.5 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 ... 546.361 sec (= 9.106 min) Startup calculation ... 13.976 sec (= 0.233 min) 2.6 % SCF iterations ... 142.641 sec (= 2.377 min) 26.1 % Property integrals ... 19.793 sec (= 0.330 min) 3.6 % SCF Response ... 351.980 sec (= 5.866 min) 64.4 % Property calculations ... 17.971 sec (= 0.300 min) 3.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 7 seconds 311 msec