***************** * 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 13:04:08 2026 * Host name: algochem-pc1 * Process ID: 41863 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8} *********************************** *************************************** 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 2.624571 0.798448 -0.178190 C 1.983769 -0.195257 0.461494 C 0.532733 -0.591080 0.338001 C 0.447635 -1.963595 -0.373672 C -0.960298 -2.387293 -0.685828 C -2.005204 -1.538924 -0.638636 C -1.863510 -0.081564 -0.298926 C -0.402917 0.433488 -0.344901 C -0.350714 1.802248 0.285190 C -0.379182 2.968514 -0.381652 H 3.705045 0.955948 -0.034310 H 2.105768 1.498465 -0.849792 H 2.574552 -0.855532 1.124539 H 0.140098 -0.743090 1.372457 H 0.947860 -2.736694 0.250457 H 1.047975 -1.923933 -1.312841 H -1.124269 -3.442078 -0.965109 H -3.020748 -1.910520 -0.858426 H -2.483136 0.536619 -0.983875 H -2.292033 0.109092 0.714067 H -0.107143 0.517595 -1.415329 H -0.344881 1.815440 1.391960 H -0.385507 2.997841 -1.484856 H -0.390463 3.935866 0.143974 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.959720 1.508848 -0.336730 1 C 6.0000 0 12.011 3.748780 -0.368982 0.872097 2 C 6.0000 0 12.011 1.006719 -1.116979 0.638729 3 C 6.0000 0 12.011 0.845908 -3.710657 -0.706138 4 C 6.0000 0 12.011 -1.814700 -4.511330 -1.296027 5 C 6.0000 0 12.011 -3.789286 -2.908145 -1.206847 6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888 7 C 6.0000 0 12.011 -0.761403 0.819174 -0.651768 8 C 6.0000 0 12.011 -0.662753 3.405755 0.538931 9 C 6.0000 0 12.011 -0.716550 5.609678 -0.721218 10 H 1.0000 0 1.008 7.001520 1.806480 -0.064837 11 H 1.0000 0 1.008 3.979325 2.831688 -1.605874 12 H 1.0000 0 1.008 4.865198 -1.616721 2.125071 13 H 1.0000 0 1.008 0.264747 -1.404237 2.593568 14 H 1.0000 0 1.008 1.791196 -5.171602 0.473295 15 H 1.0000 0 1.008 1.980386 -3.635706 -2.480910 16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823792 17 H 1.0000 0 1.008 -5.708386 -3.610360 -1.622190 18 H 1.0000 0 1.008 -4.692447 1.014063 -1.859254 19 H 1.0000 0 1.008 -4.331315 0.206154 1.349391 20 H 1.0000 0 1.008 -0.202471 0.978113 -2.674584 21 H 1.0000 0 1.008 -0.651731 3.430684 2.630423 22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971 23 H 1.0000 0 1.008 -0.737868 7.437709 0.272071 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344348336587 0.00000000 0.00000000 C 2 1 0 1.509116245249 127.82535509 0.00000000 C 3 2 1 1.548391925114 108.84146228 110.73375783 C 4 3 2 1.503075745273 113.37840412 186.32334542 C 5 4 3 1.346768574723 122.81336250 14.50002751 C 6 5 4 1.503122830422 123.06107134 1.35582192 C 3 2 1 1.546459068559 116.36613541 345.06227705 C 8 3 2 1.507728012305 113.32632899 305.81582009 C 9 8 3 1.343750372184 125.43648907 140.51123007 H 1 2 3 1.101331816065 120.74251019 182.89256932 H 1 2 3 1.100104358460 122.41498834 3.93561042 H 2 1 3 1.106623829826 118.14210660 176.35772405 H 3 2 1 1.116856525817 107.33322803 225.74432366 H 4 3 2 1.112404657967 109.47827507 63.09980047 H 4 3 2 1.115356266134 109.02097627 309.01087683 H 5 4 3 1.103383778215 117.46704602 194.39821333 H 6 5 4 1.103503895440 119.66415099 181.21864168 H 7 6 5 1.111414294476 110.33093491 136.68403144 H 7 6 5 1.116304837360 109.54166913 251.18366027 H 8 3 2 1.113720049972 108.28716081 66.74686999 H 9 8 3 1.106863986971 115.39614887 316.99878060 H 10 9 8 1.103611863007 121.28236944 356.34546070 H 10 9 8 1.100990392665 121.72681805 176.75909750 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540450184743 0.00000000 0.00000000 C 2 1 0 2.851816407772 127.82535509 0.00000000 C 3 2 1 2.926036686440 108.84146228 110.73375783 C 4 3 2 2.840401517106 113.37840412 186.32334542 C 5 4 3 2.545023771998 122.81336250 14.50002751 C 6 5 4 2.840490495142 123.06107134 1.35582192 C 3 2 1 2.922384116895 116.36613541 345.06227705 C 8 3 2 2.849193027698 113.32632899 305.81582009 C 9 8 3 2.539320195782 125.43648907 140.51123007 H 1 2 3 2.081215514936 120.74251019 182.89256932 H 1 2 3 2.078895956222 122.41498834 3.93561042 H 2 1 3 2.091215971642 118.14210660 176.35772405 H 3 2 1 2.110552964678 107.33322803 225.74432366 H 4 3 2 2.102140153656 109.47827507 63.09980047 H 4 3 2 2.107717884747 109.02097627 309.01087683 H 5 4 3 2.085093161437 117.46704602 194.39821333 H 6 5 4 2.085320150098 119.66415099 181.21864168 H 7 6 5 2.100268637885 110.33093491 136.68403144 H 7 6 5 2.109510424582 109.54166913 251.18366027 H 8 3 2 2.104625884304 108.28716081 66.74686999 H 9 8 3 2.091669802875 115.39614887 316.99878060 H 10 9 8 2.085524179230 121.28236944 356.34546070 H 10 9 8 2.080570318216 121.72681805 176.75909750 --------------------- 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 --------------------------------- 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 --------------------------------- 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 ---------------------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 24 Number of basis functions ... 1452 Number of shells ... 460 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 ... 7362 # of shells in Aux-J ... 1706 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7362 # of shells in Aux-JK ... 1706 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7362 # of shells in Aux-C ... 1706 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 => 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 ... 106030 Shell pairs after pre-screening ... 71821 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 105547 la=0 lb=0: 10757 shell pairs la=1 lb=0: 17270 shell pairs la=1 lb=1: 7043 shell pairs la=2 lb=0: 10501 shell pairs la=2 lb=1: 8532 shell pairs la=2 lb=2: 2596 shell pairs la=3 lb=0: 4934 shell pairs la=3 lb=1: 3989 shell pairs la=3 lb=2: 2379 shell pairs la=3 lb=3: 603 shell pairs la=4 lb=0: 1235 shell pairs la=4 lb=1: 1011 shell pairs la=4 lb=2: 623 shell pairs la=4 lb=3: 302 shell pairs la=4 lb=4: 46 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 94.01 MB left = 4001.99 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.626015616520 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.695e-06 Time for diagonalization ... 0.150 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.104 sec Total time needed ... 0.264 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 ... 109333 Total number of batches ... 1720 Average number of points per batch ... 63 Average number of grid points per atom ... 4556 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 7.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 197.2 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 .... 7362 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1452 Nuclear Repulsion ENuc .... 510.6260156165 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.3 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 73.992229259 EX = -55.176523251 EC = -2.413953765 EX+EC = -57.590477016 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.9 sec Maximum memory used throughout the entire GUESS-calculation: 167.3 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 -388.8040048804848539 0.00e+00 6.85e-04 2.96e-02 1.54e-01 0.700 5.9 2 -388.9296611944715778 -1.26e-01 5.18e-04 1.82e-02 7.54e-02 0.700 6.0 ***Turning on AO-DIIS*** 3 -388.9747310927814397 -4.51e-02 2.28e-04 8.25e-03 2.47e-02 0.700 5.6 4 -389.0007654043993170 -2.60e-02 4.37e-04 1.31e-02 9.77e-03 0.000 5.5 5 -389.0593920238937926 -5.86e-02 9.99e-05 2.58e-03 6.78e-03 0.000 5.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0600184887883870 -6.26e-04 3.98e-05 7.99e-04 1.61e-03 5.7 *** Restarting incremental Fock matrix formation *** 7 -389.0600669967948306 -4.85e-05 5.12e-05 1.48e-03 2.38e-04 5.7 8 -389.0600685562200169 -1.56e-06 1.66e-05 4.58e-04 4.28e-04 4.7 9 -389.0600712925555626 -2.74e-06 1.66e-05 3.98e-04 3.13e-04 4.8 10 -389.0600713078430317 -1.53e-08 4.35e-06 1.50e-04 1.17e-04 4.6 11 -389.0600731395528555 -1.83e-06 5.44e-06 1.40e-04 2.47e-05 4.6 12 -389.0600732155612604 -7.60e-08 1.70e-06 4.59e-05 1.66e-05 4.4 13 -389.0600728075354482 4.08e-07 2.19e-06 4.65e-05 1.68e-05 4.3 14 -389.0600728563071016 -4.88e-08 1.09e-06 4.70e-05 2.29e-05 4.2 15 -389.0600730449358480 -1.89e-07 1.86e-06 8.18e-05 2.59e-06 4.1 16 -389.0600727210721743 3.24e-07 1.43e-06 5.14e-05 2.63e-06 4.2 17 -389.0600728333030247 -1.12e-07 2.20e-06 9.65e-05 8.72e-07 4.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.06007272405645 Eh -10586.86280 eV Components: Nuclear Repulsion : 510.62601561651979 Eh 13894.84028 eV Electronic Energy : -899.68608834057625 Eh -24481.70309 eV One Electron Energy: -1536.12776714295796 Eh -41800.16162 eV Two Electron Energy: 636.44167880238172 Eh 17318.45853 eV Virial components: Potential Energy : -775.86205517130941 Eh -21112.27985 eV Kinetic Energy : 386.80198244725295 Eh 10525.41704 eV Virial Ratio : 2.00583784566593 DFT components: N(Alpha) : 37.000042099832 electrons N(Beta) : 37.000042099832 electrons N(Total) : 74.000084199663 electrons E(X) : -56.437867146391 Eh E(C) : -2.408499875369 Eh E(XC) : -58.846367021760 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.1223e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.6493e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1967e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6096e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.7234e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.7543e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.902156 -269.4514 1 2.0000 -9.900372 -269.4028 2 2.0000 -9.893706 -269.2214 3 2.0000 -9.893283 -269.2099 4 2.0000 -9.892576 -269.1907 5 2.0000 -9.891013 -269.1481 6 2.0000 -9.886201 -269.0172 7 2.0000 -9.885585 -269.0004 8 2.0000 -9.880193 -268.8537 9 2.0000 -9.878015 -268.7945 10 2.0000 -0.774888 -21.0858 11 2.0000 -0.710327 -19.3290 12 2.0000 -0.707201 -19.2439 13 2.0000 -0.659089 -17.9347 14 2.0000 -0.645556 -17.5665 15 2.0000 -0.564389 -15.3578 16 2.0000 -0.561890 -15.2898 17 2.0000 -0.505959 -13.7679 18 2.0000 -0.484293 -13.1783 19 2.0000 -0.466565 -12.6959 20 2.0000 -0.435931 -11.8623 21 2.0000 -0.420314 -11.4373 22 2.0000 -0.400129 -10.8881 23 2.0000 -0.391692 -10.6585 24 2.0000 -0.375388 -10.2148 25 2.0000 -0.366643 -9.9769 26 2.0000 -0.359135 -9.7726 27 2.0000 -0.349712 -9.5161 28 2.0000 -0.335079 -9.1180 29 2.0000 -0.319152 -8.6846 30 2.0000 -0.314899 -8.5688 31 2.0000 -0.294369 -8.0102 32 2.0000 -0.281591 -7.6625 33 2.0000 -0.275724 -7.5028 34 2.0000 -0.234392 -6.3781 35 2.0000 -0.221721 -6.0333 36 2.0000 -0.215771 -5.8714 37 0.0000 -0.034603 -0.9416 38 0.0000 -0.029884 -0.8132 39 0.0000 -0.024607 -0.6696 40 0.0000 -0.010593 -0.2883 41 0.0000 -0.003661 -0.0996 42 0.0000 0.003835 0.1044 43 0.0000 0.005245 0.1427 44 0.0000 0.023598 0.6421 45 0.0000 0.027464 0.7473 46 0.0000 0.033487 0.9112 47 0.0000 0.036915 1.0045 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.214493 1 C : -0.132053 2 C : -0.017933 3 C : -0.206253 4 C : -0.126072 5 C : -0.121010 6 C : -0.192956 7 C : 0.039371 8 C : -0.093328 9 C : -0.255556 10 H : 0.106929 11 H : 0.086949 12 H : 0.078471 13 H : 0.093673 14 H : 0.091477 15 H : 0.118361 16 H : 0.093155 17 H : 0.094664 18 H : 0.098675 19 H : 0.109017 20 H : 0.078663 21 H : 0.081288 22 H : 0.089690 23 H : 0.099271 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.226767 s : 3.226767 pz : 0.972059 p : 2.923272 px : 0.987986 py : 0.963227 dz2 : 0.008496 d : 0.058601 dxz : 0.007860 dyz : 0.011155 dx2y2 : 0.018116 dxy : 0.012973 f0 : 0.000417 f : 0.005413 f+1 : 0.000533 f-1 : 0.001055 f+2 : 0.000834 f-2 : 0.000919 f+3 : 0.000788 f-3 : 0.000866 g0 : 0.000035 g : 0.000440 g+1 : 0.000019 g-1 : 0.000020 g+2 : 0.000024 g-2 : 0.000075 g+3 : 0.000088 g-3 : 0.000044 g+4 : 0.000072 g-4 : 0.000062 1 C s : 3.210550 s : 3.210550 pz : 0.952213 p : 2.813704 px : 0.919200 py : 0.942291 dz2 : 0.011205 d : 0.099361 dxz : 0.025203 dyz : 0.013791 dx2y2 : 0.021801 dxy : 0.027360 f0 : 0.000786 f : 0.007969 f+1 : 0.000590 f-1 : 0.001155 f+2 : 0.001365 f-2 : 0.001149 f+3 : 0.001265 f-3 : 0.001659 g0 : 0.000035 g : 0.000469 g+1 : 0.000030 g-1 : 0.000022 g+2 : 0.000022 g-2 : 0.000080 g+3 : 0.000078 g-3 : 0.000061 g+4 : 0.000068 g-4 : 0.000072 2 C s : 3.150914 s : 3.150914 pz : 0.996516 p : 2.695863 px : 0.832504 py : 0.866842 dz2 : 0.038024 d : 0.161437 dxz : 0.029922 dyz : 0.023415 dx2y2 : 0.038825 dxy : 0.031251 f0 : 0.000892 f : 0.009261 f+1 : 0.000973 f-1 : 0.001487 f+2 : 0.001255 f-2 : 0.001097 f+3 : 0.001960 f-3 : 0.001597 g0 : 0.000046 g : 0.000459 g+1 : 0.000064 g-1 : 0.000045 g+2 : 0.000047 g-2 : 0.000034 g+3 : 0.000046 g-3 : 0.000052 g+4 : 0.000064 g-4 : 0.000061 3 C s : 3.264094 s : 3.264094 pz : 0.982946 p : 2.816812 px : 0.922834 py : 0.911031 dz2 : 0.019484 d : 0.117953 dxz : 0.033088 dyz : 0.017482 dx2y2 : 0.018066 dxy : 0.029833 f0 : 0.000627 f : 0.006949 f+1 : 0.000855 f-1 : 0.001004 f+2 : 0.001053 f-2 : 0.000864 f+3 : 0.001492 f-3 : 0.001053 g0 : 0.000035 g : 0.000447 g+1 : 0.000054 g-1 : 0.000032 g+2 : 0.000080 g-2 : 0.000027 g+3 : 0.000070 g-3 : 0.000054 g+4 : 0.000047 g-4 : 0.000048 4 C s : 3.167630 s : 3.167630 pz : 0.972129 p : 2.848820 px : 0.888326 py : 0.988365 dz2 : 0.005843 d : 0.101185 dxz : 0.024850 dyz : 0.009475 dx2y2 : 0.037805 dxy : 0.023211 f0 : 0.001162 f : 0.007958 f+1 : 0.000777 f-1 : 0.000550 f+2 : 0.000659 f-2 : 0.001104 f+3 : 0.002085 f-3 : 0.001620 g0 : 0.000014 g : 0.000480 g+1 : 0.000042 g-1 : 0.000028 g+2 : 0.000019 g-2 : 0.000029 g+3 : 0.000031 g-3 : 0.000071 g+4 : 0.000125 g-4 : 0.000120 5 C s : 3.159715 s : 3.159715 pz : 0.970353 p : 2.851818 px : 0.982020 py : 0.899445 dz2 : 0.007846 d : 0.101062 dxz : 0.011123 dyz : 0.021015 dx2y2 : 0.032841 dxy : 0.028238 f0 : 0.001080 f : 0.007936 f+1 : 0.000591 f-1 : 0.000913 f+2 : 0.000732 f-2 : 0.000873 f+3 : 0.002442 f-3 : 0.001305 g0 : 0.000017 g : 0.000479 g+1 : 0.000032 g-1 : 0.000030 g+2 : 0.000025 g-2 : 0.000030 g+3 : 0.000022 g-3 : 0.000075 g+4 : 0.000114 g-4 : 0.000135 6 C s : 3.259331 s : 3.259331 pz : 1.010755 p : 2.811441 px : 0.914219 py : 0.886466 dz2 : 0.019097 d : 0.114845 dxz : 0.023053 dyz : 0.023606 dx2y2 : 0.018518 dxy : 0.030571 f0 : 0.000908 f : 0.006893 f+1 : 0.000662 f-1 : 0.000691 f+2 : 0.000962 f-2 : 0.000795 f+3 : 0.001780 f-3 : 0.001096 g0 : 0.000051 g : 0.000446 g+1 : 0.000064 g-1 : 0.000045 g+2 : 0.000051 g-2 : 0.000035 g+3 : 0.000023 g-3 : 0.000043 g+4 : 0.000068 g-4 : 0.000066 7 C s : 3.088200 s : 3.088200 pz : 1.005651 p : 2.704861 px : 0.854921 py : 0.844288 dz2 : 0.039091 d : 0.157822 dxz : 0.028124 dyz : 0.020461 dx2y2 : 0.037962 dxy : 0.032183 f0 : 0.001062 f : 0.009286 f+1 : 0.000813 f-1 : 0.001482 f+2 : 0.001388 f-2 : 0.000893 f+3 : 0.002125 f-3 : 0.001524 g0 : 0.000068 g : 0.000460 g+1 : 0.000061 g-1 : 0.000048 g+2 : 0.000036 g-2 : 0.000029 g+3 : 0.000037 g-3 : 0.000048 g+4 : 0.000066 g-4 : 0.000068 8 C s : 3.175332 s : 3.175332 pz : 0.978675 p : 2.802937 px : 0.935000 py : 0.889262 dz2 : 0.032841 d : 0.106476 dxz : 0.006380 dyz : 0.020854 dx2y2 : 0.020662 dxy : 0.025739 f0 : 0.001007 f : 0.008111 f+1 : 0.000072 f-1 : 0.002459 f+2 : 0.000998 f-2 : 0.000909 f+3 : 0.001613 f-3 : 0.001052 g0 : 0.000117 g : 0.000472 g+1 : 0.000011 g-1 : 0.000079 g+2 : 0.000052 g-2 : 0.000004 g+3 : 0.000076 g-3 : 0.000068 g+4 : 0.000021 g-4 : 0.000044 9 C s : 3.256959 s : 3.256959 pz : 0.993848 p : 2.934225 px : 0.985763 py : 0.954614 dz2 : 0.019869 d : 0.058507 dxz : 0.002662 dyz : 0.014812 dx2y2 : 0.011891 dxy : 0.009274 f0 : 0.001017 f : 0.005426 f+1 : 0.000046 f-1 : 0.001297 f+2 : 0.000876 f-2 : 0.000503 f+3 : 0.000908 f-3 : 0.000779 g0 : 0.000120 g : 0.000439 g+1 : 0.000009 g-1 : 0.000081 g+2 : 0.000044 g-2 : 0.000003 g+3 : 0.000064 g-3 : 0.000077 g+4 : 0.000018 g-4 : 0.000023 10 H s : 0.847182 s : 0.847182 pz : 0.015684 p : 0.042189 px : 0.012525 py : 0.013981 dz2 : 0.000187 d : 0.003671 dxz : 0.001426 dyz : 0.000110 dx2y2 : 0.000590 dxy : 0.001358 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000009 11 H s : 0.859107 s : 0.859107 pz : 0.016467 p : 0.049887 px : 0.017627 py : 0.015794 dz2 : 0.001066 d : 0.004027 dxz : 0.000636 dyz : 0.000673 dx2y2 : 0.001031 dxy : 0.000620 f0 : 0.000003 f : 0.000029 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000004 12 H s : 0.874104 s : 0.874104 pz : 0.016240 p : 0.043628 px : 0.012770 py : 0.014617 dz2 : 0.001060 d : 0.003768 dxz : 0.000566 dyz : 0.000591 dx2y2 : 0.001040 dxy : 0.000511 f0 : 0.000003 f : 0.000029 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000004 f-3 : 0.000003 13 H s : 0.851993 s : 0.851993 pz : 0.018283 p : 0.049986 px : 0.015894 py : 0.015808 dz2 : 0.000869 d : 0.004312 dxz : 0.001045 dyz : 0.001590 dx2y2 : 0.000447 dxy : 0.000362 f0 : 0.000008 f : 0.000036 f+1 : 0.000005 f-1 : 0.000012 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000001 14 H s : 0.862949 s : 0.862949 pz : 0.012880 p : 0.041374 px : 0.015084 py : 0.013409 dz2 : 0.001158 d : 0.004162 dxz : 0.000578 dyz : 0.000624 dx2y2 : 0.001227 dxy : 0.000576 f0 : 0.000002 f : 0.000038 f+1 : 0.000003 f-1 : 0.000011 f+2 : 0.000008 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000007 15 H s : 0.832994 s : 0.832994 pz : 0.014372 p : 0.044302 px : 0.015818 py : 0.014112 dz2 : 0.001228 d : 0.004305 dxz : 0.000611 dyz : 0.001410 dx2y2 : 0.000569 dxy : 0.000488 f0 : 0.000010 f : 0.000038 f+1 : 0.000003 f-1 : 0.000009 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 16 H s : 0.860153 s : 0.860153 pz : 0.017514 p : 0.042950 px : 0.011556 py : 0.013879 dz2 : 0.000410 d : 0.003714 dxz : 0.000153 dyz : 0.001201 dx2y2 : 0.000615 dxy : 0.001336 f0 : 0.000003 f : 0.000029 f+1 : 0.000000 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000008 f-3 : 0.000003 17 H s : 0.858390 s : 0.858390 pz : 0.018369 p : 0.043185 px : 0.012935 py : 0.011881 dz2 : 0.000295 d : 0.003732 dxz : 0.001296 dyz : 0.000186 dx2y2 : 0.000904 dxy : 0.001052 f0 : 0.000004 f : 0.000029 f+1 : 0.000004 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000007 f-3 : 0.000004 18 H s : 0.855392 s : 0.855392 pz : 0.014322 p : 0.041694 px : 0.014194 py : 0.013178 dz2 : 0.001408 d : 0.004202 dxz : 0.000541 dyz : 0.000501 dx2y2 : 0.001275 dxy : 0.000477 f0 : 0.000005 f : 0.000038 f+1 : 0.000006 f-1 : 0.000007 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000006 f-3 : 0.000004 19 H s : 0.841679 s : 0.841679 pz : 0.014786 p : 0.045000 px : 0.014073 py : 0.016142 dz2 : 0.001161 d : 0.004266 dxz : 0.000978 dyz : 0.001374 dx2y2 : 0.000478 dxy : 0.000274 f0 : 0.000014 f : 0.000038 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000000 20 H s : 0.867327 s : 0.867327 pz : 0.017256 p : 0.049569 px : 0.015887 py : 0.016425 dz2 : 0.000819 d : 0.004405 dxz : 0.001256 dyz : 0.001707 dx2y2 : 0.000343 dxy : 0.000280 f0 : 0.000008 f : 0.000035 f+1 : 0.000008 f-1 : 0.000013 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 21 H s : 0.867359 s : 0.867359 pz : 0.017933 p : 0.047471 px : 0.017551 py : 0.011987 dz2 : 0.000679 d : 0.003854 dxz : 0.001413 dyz : 0.001602 dx2y2 : 0.000090 dxy : 0.000070 f0 : 0.000001 f : 0.000028 f+1 : 0.000015 f-1 : 0.000011 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.862037 s : 0.862037 pz : 0.015010 p : 0.044546 px : 0.018561 py : 0.010974 dz2 : 0.000694 d : 0.003699 dxz : 0.001418 dyz : 0.001496 dx2y2 : 0.000063 dxy : 0.000029 f0 : 0.000002 f : 0.000029 f+1 : 0.000015 f-1 : 0.000011 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 H s : 0.851968 s : 0.851968 pz : 0.012080 p : 0.044944 px : 0.018954 py : 0.013910 dz2 : 0.000821 d : 0.003788 dxz : 0.000231 dyz : 0.000857 dx2y2 : 0.000622 dxy : 0.001257 f0 : 0.000000 f : 0.000029 f+1 : 0.000000 f-1 : 0.000009 f+2 : 0.000001 f-2 : 0.000005 f+3 : 0.000011 f-3 : 0.000002 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.257091 1 C : 0.084175 2 C : -0.026774 3 C : 0.136632 4 C : 0.098445 5 C : 0.098880 6 C : 0.137905 7 C : -0.028214 8 C : 0.081380 9 C : 0.251688 10 H : -0.108926 11 H : -0.108287 12 H : -0.082245 13 H : -0.044558 14 H : -0.058842 15 H : -0.055988 16 H : -0.089011 17 H : -0.088479 18 H : -0.057303 19 H : -0.056830 20 H : -0.046164 21 H : -0.076430 22 H : -0.106720 23 H : -0.111425 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.616658 s : 2.616658 pz : 0.867517 p : 2.755142 px : 0.966666 py : 0.920960 dz2 : 0.044718 d : 0.338028 dxz : 0.041623 dyz : 0.073675 dx2y2 : 0.098725 dxy : 0.079287 f0 : 0.001936 f : 0.031311 f+1 : 0.004060 f-1 : 0.003741 f+2 : 0.005035 f-2 : 0.004742 f+3 : 0.004531 f-3 : 0.007265 g0 : 0.000230 g : 0.001769 g+1 : 0.000146 g-1 : 0.000172 g+2 : 0.000102 g-2 : 0.000203 g+3 : 0.000213 g-3 : 0.000355 g+4 : 0.000235 g-4 : 0.000111 1 C s : 2.606617 s : 2.606617 pz : 0.861909 p : 2.724401 px : 0.937085 py : 0.925407 dz2 : 0.056936 d : 0.535108 dxz : 0.117835 dyz : 0.081956 dx2y2 : 0.130363 dxy : 0.148017 f0 : 0.004579 f : 0.047205 f+1 : 0.004883 f-1 : 0.004213 f+2 : 0.008395 f-2 : 0.005747 f+3 : 0.007325 f-3 : 0.012063 g0 : 0.000284 g : 0.002494 g+1 : 0.000281 g-1 : 0.000174 g+2 : 0.000111 g-2 : 0.000247 g+3 : 0.000253 g-3 : 0.000431 g+4 : 0.000411 g-4 : 0.000302 2 C s : 2.537729 s : 2.537729 pz : 0.912995 p : 2.726863 px : 0.920281 py : 0.893587 dz2 : 0.141385 d : 0.692572 dxz : 0.120816 dyz : 0.111176 dx2y2 : 0.169993 dxy : 0.149202 f0 : 0.006803 f : 0.067574 f+1 : 0.007659 f-1 : 0.009813 f+2 : 0.009656 f-2 : 0.008596 f+3 : 0.013296 f-3 : 0.011751 g0 : 0.000160 g : 0.002038 g+1 : 0.000228 g-1 : 0.000121 g+2 : 0.000186 g-2 : 0.000193 g+3 : 0.000276 g-3 : 0.000229 g+4 : 0.000320 g-4 : 0.000325 3 C s : 2.537582 s : 2.537582 pz : 0.916149 p : 2.722140 px : 0.915426 py : 0.890565 dz2 : 0.083350 d : 0.549309 dxz : 0.126269 dyz : 0.096248 dx2y2 : 0.116212 dxy : 0.127231 f0 : 0.005448 f : 0.052871 f+1 : 0.006892 f-1 : 0.006695 f+2 : 0.007175 f-2 : 0.006984 f+3 : 0.011264 f-3 : 0.008412 g0 : 0.000153 g : 0.001466 g+1 : 0.000123 g-1 : 0.000099 g+2 : 0.000215 g-2 : 0.000045 g+3 : 0.000228 g-3 : 0.000120 g+4 : 0.000266 g-4 : 0.000218 4 C s : 2.604087 s : 2.604087 pz : 0.797137 p : 2.725388 px : 0.962910 py : 0.965342 dz2 : 0.038038 d : 0.521433 dxz : 0.113562 dyz : 0.036712 dx2y2 : 0.197678 dxy : 0.135444 f0 : 0.003353 f : 0.048158 f+1 : 0.004543 f-1 : 0.002218 f+2 : 0.003755 f-2 : 0.008244 f+3 : 0.015118 f-3 : 0.010928 g0 : 0.000119 g : 0.002489 g+1 : 0.000413 g-1 : 0.000221 g+2 : 0.000284 g-2 : 0.000236 g+3 : 0.000124 g-3 : 0.000191 g+4 : 0.000409 g-4 : 0.000492 5 C s : 2.604093 s : 2.604093 pz : 0.793336 p : 2.725098 px : 0.987888 py : 0.943874 dz2 : 0.045092 d : 0.521324 dxz : 0.042013 dyz : 0.099248 dx2y2 : 0.184026 dxy : 0.150945 f0 : 0.002934 f : 0.048116 f+1 : 0.002873 f-1 : 0.004860 f+2 : 0.004816 f-2 : 0.006418 f+3 : 0.016648 f-3 : 0.009567 g0 : 0.000146 g : 0.002489 g+1 : 0.000298 g-1 : 0.000276 g+2 : 0.000369 g-2 : 0.000238 g+3 : 0.000089 g-3 : 0.000177 g+4 : 0.000275 g-4 : 0.000622 6 C s : 2.537571 s : 2.537571 pz : 0.927252 p : 2.721423 px : 0.880434 py : 0.913737 dz2 : 0.082008 d : 0.548850 dxz : 0.106141 dyz : 0.099259 dx2y2 : 0.123871 dxy : 0.137571 f0 : 0.005917 f : 0.052785 f+1 : 0.005597 f-1 : 0.005663 f+2 : 0.007139 f-2 : 0.007396 f+3 : 0.012263 f-3 : 0.008809 g0 : 0.000079 g : 0.001466 g+1 : 0.000159 g-1 : 0.000113 g+2 : 0.000149 g-2 : 0.000098 g+3 : 0.000109 g-3 : 0.000189 g+4 : 0.000302 g-4 : 0.000270 7 C s : 2.535451 s : 2.535451 pz : 0.924768 p : 2.733140 px : 0.893951 py : 0.914422 dz2 : 0.150152 d : 0.689394 dxz : 0.109878 dyz : 0.114128 dx2y2 : 0.162813 dxy : 0.152423 f0 : 0.007407 f : 0.068218 f+1 : 0.006592 f-1 : 0.010392 f+2 : 0.010424 f-2 : 0.007991 f+3 : 0.014358 f-3 : 0.011055 g0 : 0.000181 g : 0.002010 g+1 : 0.000200 g-1 : 0.000101 g+2 : 0.000209 g-2 : 0.000192 g+3 : 0.000237 g-3 : 0.000230 g+4 : 0.000335 g-4 : 0.000325 8 C s : 2.605559 s : 2.605559 pz : 0.964513 p : 2.719399 px : 0.762334 py : 0.992552 dz2 : 0.162991 d : 0.542491 dxz : 0.020976 dyz : 0.143825 dx2y2 : 0.099031 dxy : 0.115667 f0 : 0.005019 f : 0.048705 f+1 : 0.000187 f-1 : 0.017506 f+2 : 0.006230 f-2 : 0.007632 f+3 : 0.005931 f-3 : 0.006198 g0 : 0.000312 g : 0.002467 g+1 : 0.000021 g-1 : 0.000202 g+2 : 0.000501 g-2 : 0.000023 g+3 : 0.000258 g-3 : 0.000414 g+4 : 0.000257 g-4 : 0.000478 9 C s : 2.620728 s : 2.620728 pz : 0.965469 p : 2.759950 px : 0.794979 py : 0.999502 dz2 : 0.116739 d : 0.334780 dxz : 0.011214 dyz : 0.107549 dx2y2 : 0.066619 dxy : 0.032660 f0 : 0.004476 f : 0.031088 f+1 : 0.000206 f-1 : 0.010532 f+2 : 0.004940 f-2 : 0.004401 f+3 : 0.002283 f-3 : 0.004250 g0 : 0.000238 g : 0.001766 g+1 : 0.000023 g-1 : 0.000174 g+2 : 0.000326 g-2 : 0.000039 g+3 : 0.000118 g-3 : 0.000345 g+4 : 0.000214 g-4 : 0.000289 10 H s : 0.811388 s : 0.811388 pz : 0.064911 p : 0.237913 px : 0.111463 py : 0.061539 dz2 : 0.004632 d : 0.058029 dxz : 0.019177 dyz : 0.000918 dx2y2 : 0.013155 dxy : 0.020147 f0 : 0.000199 f : 0.001597 f+1 : 0.000178 f-1 : 0.000037 f+2 : 0.000316 f-2 : 0.000059 f+3 : 0.000320 f-3 : 0.000488 11 H s : 0.798035 s : 0.798035 pz : 0.085571 p : 0.249773 px : 0.080319 py : 0.083884 dz2 : 0.013995 d : 0.058880 dxz : 0.009453 dyz : 0.011957 dx2y2 : 0.013826 dxy : 0.009648 f0 : 0.000152 f : 0.001599 f+1 : 0.000153 f-1 : 0.000328 f+2 : 0.000351 f-2 : 0.000240 f+3 : 0.000154 f-3 : 0.000221 12 H s : 0.791453 s : 0.791453 pz : 0.080246 p : 0.229724 px : 0.070039 py : 0.079439 dz2 : 0.013512 d : 0.059451 dxz : 0.010111 dyz : 0.011461 dx2y2 : 0.014495 dxy : 0.009872 f0 : 0.000148 f : 0.001616 f+1 : 0.000191 f-1 : 0.000277 f+2 : 0.000356 f-2 : 0.000245 f+3 : 0.000181 f-3 : 0.000217 13 H s : 0.748755 s : 0.748755 pz : 0.107739 p : 0.229685 px : 0.063994 py : 0.057952 dz2 : 0.019308 d : 0.064428 dxz : 0.017330 dyz : 0.020505 dx2y2 : 0.003896 dxy : 0.003389 f0 : 0.000490 f : 0.001690 f+1 : 0.000356 f-1 : 0.000461 f+2 : 0.000190 f-2 : 0.000166 f+3 : 0.000010 f-3 : 0.000017 14 H s : 0.765536 s : 0.765536 pz : 0.078627 p : 0.229681 px : 0.071156 py : 0.079898 dz2 : 0.014885 d : 0.061975 dxz : 0.008907 dyz : 0.011784 dx2y2 : 0.015431 dxy : 0.010969 f0 : 0.000133 f : 0.001650 f+1 : 0.000120 f-1 : 0.000386 f+2 : 0.000303 f-2 : 0.000254 f+3 : 0.000194 f-3 : 0.000260 15 H s : 0.759054 s : 0.759054 pz : 0.098174 p : 0.233117 px : 0.077732 py : 0.057210 dz2 : 0.018462 d : 0.062183 dxz : 0.014214 dyz : 0.016873 dx2y2 : 0.006963 dxy : 0.005671 f0 : 0.000397 f : 0.001635 f+1 : 0.000311 f-1 : 0.000287 f+2 : 0.000267 f-2 : 0.000281 f+3 : 0.000053 f-3 : 0.000038 16 H s : 0.798118 s : 0.798118 pz : 0.069141 p : 0.230297 px : 0.053383 py : 0.107774 dz2 : 0.006257 d : 0.058968 dxz : 0.001704 dyz : 0.017563 dx2y2 : 0.013774 dxy : 0.019669 f0 : 0.000138 f : 0.001628 f+1 : 0.000022 f-1 : 0.000279 f+2 : 0.000297 f-2 : 0.000112 f+3 : 0.000470 f-3 : 0.000311 17 H s : 0.797666 s : 0.797666 pz : 0.067655 p : 0.230196 px : 0.102867 py : 0.059674 dz2 : 0.005446 d : 0.058989 dxz : 0.016682 dyz : 0.002696 dx2y2 : 0.016649 dxy : 0.017516 f0 : 0.000164 f : 0.001628 f+1 : 0.000211 f-1 : 0.000046 f+2 : 0.000236 f-2 : 0.000155 f+3 : 0.000472 f-3 : 0.000344 18 H s : 0.763886 s : 0.763886 pz : 0.082352 p : 0.229413 px : 0.072578 py : 0.074483 dz2 : 0.017802 d : 0.062346 dxz : 0.010078 dyz : 0.009688 dx2y2 : 0.015020 dxy : 0.009757 f0 : 0.000219 f : 0.001658 f+1 : 0.000225 f-1 : 0.000256 f+2 : 0.000324 f-2 : 0.000238 f+3 : 0.000214 f-3 : 0.000182 19 H s : 0.759607 s : 0.759607 pz : 0.106714 p : 0.233531 px : 0.063816 py : 0.063001 dz2 : 0.018598 d : 0.062061 dxz : 0.017066 dyz : 0.018297 dx2y2 : 0.005057 dxy : 0.003042 f0 : 0.000490 f : 0.001632 f+1 : 0.000331 f-1 : 0.000352 f+2 : 0.000243 f-2 : 0.000173 f+3 : 0.000031 f-3 : 0.000012 20 H s : 0.752262 s : 0.752262 pz : 0.114247 p : 0.228160 px : 0.060690 py : 0.053223 dz2 : 0.018979 d : 0.064041 dxz : 0.019225 dyz : 0.021717 dx2y2 : 0.002295 dxy : 0.001826 f0 : 0.000489 f : 0.001699 f+1 : 0.000436 f-1 : 0.000539 f+2 : 0.000120 f-2 : 0.000103 f+3 : 0.000004 f-3 : 0.000007 21 H s : 0.787106 s : 0.787106 pz : 0.118017 p : 0.228340 px : 0.059759 py : 0.050563 dz2 : 0.018027 d : 0.059372 dxz : 0.018309 dyz : 0.022625 dx2y2 : 0.000301 dxy : 0.000111 f0 : 0.000433 f : 0.001613 f+1 : 0.000529 f-1 : 0.000639 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.807567 s : 0.807567 pz : 0.116539 p : 0.239077 px : 0.067270 py : 0.055269 dz2 : 0.016779 d : 0.058487 dxz : 0.019323 dyz : 0.022145 dx2y2 : 0.000163 dxy : 0.000077 f0 : 0.000411 f : 0.001588 f+1 : 0.000549 f-1 : 0.000614 f+2 : 0.000006 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000000 23 H s : 0.813414 s : 0.813414 pz : 0.072102 p : 0.238375 px : 0.070103 py : 0.096170 dz2 : 0.012237 d : 0.058038 dxz : 0.003850 dyz : 0.014834 dx2y2 : 0.011552 dxy : 0.015565 f0 : 0.000098 f : 0.001597 f+1 : 0.000000 f-1 : 0.000503 f+2 : 0.000238 f-2 : 0.000218 f+3 : 0.000348 f-3 : 0.000193 ***************************** * 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 6.2145 6.0000 -0.2145 3.9121 3.9121 -0.0000 1 C 6.1321 6.0000 -0.1321 3.9112 3.9112 -0.0000 2 C 6.0179 6.0000 -0.0179 3.7650 3.7650 0.0000 3 C 6.2063 6.0000 -0.2063 3.9230 3.9230 0.0000 4 C 6.1261 6.0000 -0.1261 3.9588 3.9588 0.0000 5 C 6.1210 6.0000 -0.1210 3.9557 3.9557 0.0000 6 C 6.1930 6.0000 -0.1930 3.8923 3.8923 -0.0000 7 C 5.9606 6.0000 0.0394 3.7893 3.7893 -0.0000 8 C 6.0933 6.0000 -0.0933 3.8634 3.8634 -0.0000 9 C 6.2556 6.0000 -0.2556 3.9196 3.9196 -0.0000 10 H 0.8931 1.0000 0.1069 1.0173 1.0173 -0.0000 11 H 0.9131 1.0000 0.0869 1.0555 1.0555 -0.0000 12 H 0.9215 1.0000 0.0785 1.0310 1.0310 0.0000 13 H 0.9063 1.0000 0.0937 1.0753 1.0753 0.0000 14 H 0.9085 1.0000 0.0915 1.0150 1.0150 0.0000 15 H 0.8816 1.0000 0.1184 1.0118 1.0118 -0.0000 16 H 0.9068 1.0000 0.0932 1.0232 1.0232 0.0000 17 H 0.9053 1.0000 0.0947 1.0211 1.0211 0.0000 18 H 0.9013 1.0000 0.0987 1.0221 1.0221 -0.0000 19 H 0.8910 1.0000 0.1090 1.0186 1.0186 -0.0000 20 H 0.9213 1.0000 0.0787 1.0799 1.0799 0.0000 21 H 0.9187 1.0000 0.0813 1.0475 1.0475 -0.0000 22 H 0.9103 1.0000 0.0897 1.0457 1.0457 0.0000 23 H 0.9007 1.0000 0.0993 1.0290 1.0290 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8713 B( 0-C , 10-H ) : 0.9807 B( 0-C , 11-H ) : 0.9840 B( 1-C , 2-C ) : 0.9972 B( 1-C , 12-H ) : 0.9933 B( 2-C , 3-C ) : 0.8966 B( 2-C , 7-C ) : 0.8910 B( 2-C , 13-H ) : 0.9614 B( 3-C , 4-C ) : 1.0136 B( 3-C , 14-H ) : 0.9629 B( 3-C , 15-H ) : 0.9735 B( 4-C , 5-C ) : 1.8690 B( 4-C , 16-H ) : 0.9805 B( 5-C , 6-C ) : 1.0118 B( 5-C , 17-H ) : 0.9786 B( 6-C , 7-C ) : 0.8933 B( 6-C , 18-H ) : 0.9671 B( 6-C , 19-H ) : 0.9690 B( 7-C , 8-C ) : 0.9824 B( 7-C , 20-H ) : 0.9607 B( 8-C , 9-C ) : 1.8419 B( 8-C , 21-H ) : 0.9921 B( 9-C , 22-H ) : 0.9982 B( 9-C , 23-H ) : 0.9969 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 29 sec Total time .... 89.541 sec Sum of individual times .... 85.614 sec ( 95.6%) SCF preparation .... 0.686 sec ( 0.8%) Fock matrix formation .... 76.262 sec ( 85.2%) Startup .... 0.323 sec ( 0.4% of F) Split-RI-J .... 62.416 sec ( 81.8% of F) XC integration .... 16.070 sec ( 21.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.044 sec ( 12.7% of XC) Density eval. .... 6.016 sec ( 37.4% of XC) XC-Functional eval. .... 0.066 sec ( 0.4% of XC) XC-Potential eval. .... 6.996 sec ( 43.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.995 sec ( 1.1%) Total Energy calculation .... 0.406 sec ( 0.5%) Population analysis .... 0.297 sec ( 0.3%) Orbital Transformation .... 0.811 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.199 sec ( 3.6%) SOSCF solution .... 2.958 sec ( 3.3%) Finished LeanSCF after 89.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 215.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 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 ( 14 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 14 nuclei) Geometric perturbations ... NO ( 24 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0578, -0.1170, -0.3485) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 5.0 sec) Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec) Property integrals calculated in 9.5 sec Maximum memory used throughout the entire PROPINT-calculation: 221.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.060072724056 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 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 ... -0.057800 -0.116961 -0.348539 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 perturbations) Nucleus-orbit perturbations ... YES ( 33 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 33 Total number of triplet perturbations ... 77 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 ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 33 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.9734e-17 ( 2.1 sec 33/ 33 done) CP-SCF equations solved in 2.1 sec Response densities calculated in 1.4 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 77 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 7.0100e-01 ( 29.2 sec 0/ 77 done) ITERATION 1: ||err||_max = 8.4011e-02 ( 29.7 sec 0/ 77 done) ITERATION 2: ||err||_max = 2.2688e-02 ( 30.1 sec 0/ 77 done) ITERATION 3: ||err||_max = 2.0568e-03 ( 30.1 sec 1/ 77 done) ITERATION 4: ||err||_max = 2.6587e-04 ( 29.6 sec 67/ 77 done) ITERATION 5: ||err||_max = 2.6865e-05 ( 4.0 sec 77/ 77 done) CP-SCF equations solved in 152.7 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2671.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 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 ... -0.057800 -0.116961 -0.348539 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 ( 14 nuclei, 70 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 : -389.0600727240564538 Eh Basis : AO X Y Z Electronic contribution: -0.826548307 -1.670251934 0.354551042 Nuclear contribution : 0.751790332 1.521275087 -0.304849410 ----------------------------------------- Total Dipole Moment : -0.074757975 -0.148976848 0.049701633 ----------------------------------------- Magnitude (a.u.) : 0.173934207 Magnitude (Debye) : 0.442105619 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.058170 0.040055 0.025505 Rotational constants in MHz : 1743.894733 1200.821350 764.626892 Dipole components along the rotational axes: x,y,z [a.u.] : -0.159514 0.015219 0.067651 x,y,z [Debye]: -0.405453 0.038684 0.171956 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 70 ---- Number of nuclear pairs to calculate DSO terms: 70 Number of nuclear pairs to calculate PSO terms: 70 Number of nuclear pairs to calculate FC terms: 70 Number of nuclear pairs to calculate SD terms: 70 Number of nuclear pairs to calculate SD/FC terms: 70 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.5 sec) Processing PSO nuclear pairs ... done ( 3.1 sec) Processing SD/FC nuclear pairs ... done ( 6.3 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8754 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.9170 -0.5094 2.5219 -7.8887 -6.7360 -1.6440 8.3325 0.1476 -4.3630 Paramagnetic contribution to J (Hz): -0.1312 0.3996 -1.7350 6.8221 6.4251 0.6760 -6.7575 -0.8967 4.0994 Fermi-contact contribution to J (Hz): 2.3948 0.0000 0.0000 0.0000 2.3948 0.0000 0.0000 0.0000 2.3948 Spin-dipolar contribution to J (Hz): 0.5213 0.9499 -0.5808 -0.6268 0.3935 -0.5922 0.6576 -0.1936 0.1445 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3712 -0.9577 -0.5232 -0.9577 -0.0684 2.6269 -0.5232 2.6269 1.4397 Total spin-spin coupling tensor J (Hz): 3.3307 -0.1176 -0.3170 -2.6511 2.4089 1.0667 1.7093 1.6842 3.7155 Diagonalized JT*J matrix: J[10,11](DSO) -7.789 -4.242 2.849 iso= -3.061 J[10,11](PSO) 7.852 3.648 -1.107 iso= 3.464 J[10,11](FC) 2.395 2.395 2.395 iso= 2.395 J[10,11](SD) 0.721 -0.052 0.390 iso= 0.353 J[10,11](SD/FC) -2.221 2.710 -0.489 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 0.958 4.459 4.038 iso= 3.152 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4295 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1054 -0.6263 0.2870 5.0365 1.4513 -1.0348 -4.2229 -2.4566 -0.4433 Paramagnetic contribution to J (Hz): 1.3509 1.4890 -1.0283 -4.5988 -1.1815 0.5359 3.8061 2.0655 0.1532 Fermi-contact contribution to J (Hz): 11.8842 0.0000 0.0000 0.0000 11.8842 0.0000 0.0000 0.0000 11.8842 Spin-dipolar contribution to J (Hz): 0.0366 -0.2566 0.2460 0.4205 0.0404 -0.0785 -0.2893 -0.2357 -0.0575 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1021 -0.1876 0.1568 -0.1876 -0.1244 0.1477 0.1568 0.1477 0.0223 Total spin-spin coupling tensor J (Hz): 11.2683 0.4186 -0.3385 0.6708 12.0701 -0.4297 -0.5494 -0.4790 11.5590 Diagonalized JT*J matrix: J[10,12](DSO) -3.627 -1.372 3.901 iso= -0.366 J[10,12](PSO) 2.404 0.874 -2.955 iso= 0.108 J[10,12](FC) 11.884 11.884 11.884 iso= 11.884 J[10,12](SD) 0.002 -0.178 0.196 iso= 0.007 J[10,12](SD/FC) 0.240 0.107 -0.346 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 10.902 11.316 12.679 iso= 11.632 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1922 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0350 0.9335 -0.2844 1.3451 -2.0757 -0.0831 -2.5935 -1.0212 -2.0423 Paramagnetic contribution to J (Hz): 0.1363 -0.8623 0.2229 -1.2220 2.0331 0.0441 2.5039 0.9739 1.9629 Fermi-contact contribution to J (Hz): -1.5192 0.0000 0.0000 0.0000 -1.5192 0.0000 0.0000 0.0000 -1.5192 Spin-dipolar contribution to J (Hz): 0.0455 0.0069 -0.0101 -0.0362 0.0166 -0.0065 0.0176 -0.0168 -0.0145 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4452 -0.1414 -0.0053 -0.1414 0.2914 -0.2492 -0.0053 -0.2492 0.1538 Total spin-spin coupling tensor J (Hz): -1.8176 -0.0634 -0.0769 -0.0545 -1.2537 -0.2947 -0.0773 -0.3132 -1.4592 Diagonalized JT*J matrix: J[10,13](DSO) -1.558 -1.640 -0.955 iso= -1.384 J[10,13](PSO) 1.542 1.579 1.011 iso= 1.377 J[10,13](FC) -1.519 -1.519 -1.519 iso= -1.519 J[10,13](SD) 0.017 0.002 0.028 iso= 0.016 J[10,13](SD/FC) 0.482 -0.050 -0.432 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -1.036 -1.628 -1.867 iso= -1.510 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6172 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9269 -0.0179 -0.0311 2.4266 0.0894 -0.0220 -0.5022 -0.4005 -1.2540 Paramagnetic contribution to J (Hz): 0.9428 0.1154 0.0491 -2.3250 -0.0283 0.0129 0.4958 0.3851 1.1917 Fermi-contact contribution to J (Hz): 0.0635 0.0000 0.0000 0.0000 0.0635 0.0000 0.0000 0.0000 0.0635 Spin-dipolar contribution to J (Hz): -0.0220 0.0005 0.0081 0.0011 -0.0514 -0.0151 0.0006 0.0337 0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0007 -0.0042 -0.0081 -0.0042 -0.0089 -0.0106 -0.0081 -0.0106 0.0096 Total spin-spin coupling tensor J (Hz): 0.0567 0.0938 0.0180 0.0986 0.0643 -0.0348 -0.0140 0.0077 0.0145 Diagonalized JT*J matrix: J[10,14](DSO) -1.543 -1.370 0.821 iso= -0.697 J[10,14](PSO) 1.492 1.298 -0.684 iso= 0.702 J[10,14](FC) 0.063 0.063 0.063 iso= 0.063 J[10,14](SD) -0.019 -0.014 -0.037 iso= -0.023 J[10,14](SD/FC) 0.005 0.001 -0.006 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) -0.000 -0.021 0.157 iso= 0.045 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4230 -0.0286 0.0166 1.9947 -0.1478 0.1665 1.7865 1.1112 -0.6731 Paramagnetic contribution to J (Hz): 0.4596 0.1146 0.0211 -1.8527 0.1992 -0.1063 -1.7256 -1.0692 0.5809 Fermi-contact contribution to J (Hz): 0.2749 0.0000 0.0000 0.0000 0.2749 0.0000 0.0000 0.0000 0.2749 Spin-dipolar contribution to J (Hz): -0.0205 0.0042 0.0075 0.0036 0.0588 -0.0102 -0.0048 -0.0383 0.0261 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0411 -0.0060 0.0363 -0.0060 -0.0993 0.0370 0.0363 0.0370 0.0583 Total spin-spin coupling tensor J (Hz): 0.3321 0.0843 0.0814 0.1397 0.2858 0.0870 0.0922 0.0408 0.2670 Diagonalized JT*J matrix: J[10,15](DSO) -1.316 -1.160 1.232 iso= -0.415 J[10,15](PSO) 1.245 1.073 -1.078 iso= 0.413 J[10,15](FC) 0.275 0.275 0.275 iso= 0.275 J[10,15](SD) 0.006 0.055 0.003 iso= 0.021 J[10,15](SD/FC) -0.017 -0.029 0.046 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.194 0.213 0.477 iso= 0.295 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0783 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5551 0.4473 0.2335 -0.0398 -1.7474 0.0549 2.6393 0.5080 -1.1409 Paramagnetic contribution to J (Hz): -0.4054 -0.4029 -0.1928 0.0674 1.6342 -0.0314 -2.5389 -0.4749 1.0428 Fermi-contact contribution to J (Hz): 0.0081 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 0.0081 Spin-dipolar contribution to J (Hz): -0.0297 -0.0196 0.0030 0.0192 -0.0151 0.0211 -0.0306 0.0084 -0.0100 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1796 -0.0706 -0.0680 -0.0706 0.1070 -0.0009 -0.0680 -0.0009 0.0726 Total spin-spin coupling tensor J (Hz): -0.0516 -0.0458 -0.0242 -0.0239 -0.0132 0.0437 0.0017 0.0406 -0.0274 Diagonalized JT*J matrix: J[10,20](DSO) -1.034 -0.489 -0.811 iso= -0.778 J[10,20](PSO) 1.014 0.428 0.830 iso= 0.757 J[10,20](FC) 0.008 0.008 0.008 iso= 0.008 J[10,20](SD) -0.015 -0.018 -0.022 iso= -0.018 J[10,20](SD/FC) 0.040 0.034 -0.074 iso= -0.000 --------------- --------------- --------------- --------------- J[10,20](Total) 0.013 -0.036 -0.069 iso= -0.031 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3789 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5664 0.2595 -0.0533 -0.9737 -1.5258 0.0728 -2.2004 0.0942 -1.0092 Paramagnetic contribution to J (Hz): -0.4474 -0.2849 -0.0011 0.9295 1.4371 -0.0574 2.1212 -0.0704 0.9635 Fermi-contact contribution to J (Hz): 0.0143 0.0000 0.0000 0.0000 0.0143 0.0000 0.0000 0.0000 0.0143 Spin-dipolar contribution to J (Hz): -0.0120 -0.0080 0.0173 0.0179 -0.0186 -0.0133 -0.0233 0.0144 0.0149 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0637 0.0264 0.0442 0.0264 0.0427 -0.0288 0.0442 -0.0288 0.0210 Total spin-spin coupling tensor J (Hz): 0.0576 -0.0071 0.0071 0.0002 -0.0502 -0.0267 -0.0583 0.0094 0.0046 Diagonalized JT*J matrix: J[10,21](DSO) -1.042 -1.602 0.676 iso= -0.656 J[10,21](PSO) 0.979 1.523 -0.548 iso= 0.651 J[10,21](FC) 0.014 0.014 0.014 iso= 0.014 J[10,21](SD) 0.007 -0.009 -0.014 iso= -0.005 J[10,21](SD/FC) 0.045 0.028 -0.073 iso= 0.000 --------------- --------------- --------------- --------------- J[10,21](Total) 0.003 -0.046 0.055 iso= 0.004 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7965 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2248 0.0539 0.1627 -1.2861 -1.0920 -0.1025 1.5456 -0.3176 -0.7675 Paramagnetic contribution to J (Hz): -0.1571 -0.1094 -0.1185 1.2071 1.0636 0.0858 -1.4918 0.2970 0.7247 Fermi-contact contribution to J (Hz): 0.0197 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0197 Spin-dipolar contribution to J (Hz): -0.0067 -0.0000 -0.0064 -0.0047 0.0030 0.0062 0.0034 0.0032 -0.0044 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0221 0.0751 -0.0139 0.0751 -0.0080 0.0182 -0.0139 0.0182 0.0301 Total spin-spin coupling tensor J (Hz): 0.0587 0.0196 0.0238 -0.0086 -0.0137 0.0077 0.0432 0.0008 0.0026 Diagonalized JT*J matrix: J[10,22](DSO) -1.171 -0.668 0.204 iso= -0.545 J[10,22](PSO) 1.111 0.677 -0.157 iso= 0.544 J[10,22](FC) 0.020 0.020 0.020 iso= 0.020 J[10,22](SD) -0.002 0.001 -0.007 iso= -0.003 J[10,22](SD/FC) 0.031 -0.042 0.011 iso= 0.000 --------------- --------------- --------------- --------------- J[10,22](Total) -0.011 -0.012 0.070 iso= 0.016 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5349 -1.9337 1.4117 -0.9859 -1.2220 -3.2805 0.6629 -3.5123 -1.9159 Paramagnetic contribution to J (Hz): 4.8200 2.1190 -1.6643 1.3469 1.1718 3.1681 -1.0233 3.3518 1.6608 Fermi-contact contribution to J (Hz): 18.9908 0.0000 0.0000 0.0000 18.9908 0.0000 0.0000 0.0000 18.9908 Spin-dipolar contribution to J (Hz): 0.4225 0.1557 -0.0101 0.1000 0.1559 -0.1366 0.0500 -0.1510 0.0626 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2585 -0.9500 0.6233 -0.9500 -0.1589 0.2402 0.6233 0.2402 0.4173 Total spin-spin coupling tensor J (Hz): 18.4399 -0.6090 0.3606 -0.4890 18.9377 -0.0089 0.3129 -0.0714 19.2156 Diagonalized JT*J matrix: J[11,12](DSO) -5.161 -4.885 1.374 iso= -2.891 J[11,12](PSO) 5.002 4.586 -1.935 iso= 2.551 J[11,12](FC) 18.991 18.991 18.991 iso= 18.991 J[11,12](SD) 0.470 -0.058 0.229 iso= 0.214 J[11,12](SD/FC) -1.275 0.439 0.836 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 18.027 19.072 19.494 iso= 18.864 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7184 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2790 1.8048 -1.5349 0.6614 -1.1490 -1.1959 -1.6838 -2.6583 -0.1821 Paramagnetic contribution to J (Hz): 2.2126 -1.6733 1.4257 -0.4931 1.1833 1.0334 1.5303 2.5065 0.1747 Fermi-contact contribution to J (Hz): -1.9298 0.0000 0.0000 0.0000 -1.9298 0.0000 0.0000 0.0000 -1.9298 Spin-dipolar contribution to J (Hz): -0.0634 0.0041 0.0320 -0.0450 -0.0202 0.0422 -0.0111 0.0104 -0.0226 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1355 0.1995 -0.1909 0.1995 -0.1568 0.0889 -0.1909 0.0889 0.0214 Total spin-spin coupling tensor J (Hz): -1.9242 0.3350 -0.2681 0.3227 -2.0726 -0.0315 -0.3555 -0.0525 -1.9383 Diagonalized JT*J matrix: J[11,13](DSO) 1.522 -2.639 -2.493 iso= -1.203 J[11,13](PSO) -1.280 2.496 2.354 iso= 1.190 J[11,13](FC) -1.930 -1.930 -1.930 iso= -1.930 J[11,13](SD) -0.076 0.001 -0.031 iso= -0.035 J[11,13](SD/FC) 0.276 0.031 -0.307 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) -1.488 -2.041 -2.406 iso= -1.978 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5264 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3722 -0.1668 -0.2296 0.6985 0.8122 -1.3871 -0.2951 -0.8044 -1.5158 Paramagnetic contribution to J (Hz): 2.3060 0.2252 0.2229 -0.6409 -0.6856 1.3352 0.2868 0.7448 1.4589 Fermi-contact contribution to J (Hz): 0.0674 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 0.0674 Spin-dipolar contribution to J (Hz): 0.0119 -0.0612 -0.0079 0.0120 -0.0111 -0.0006 0.0010 -0.0147 -0.0144 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0780 -0.1391 0.0013 -0.1391 0.0205 -0.0534 0.0013 -0.0534 0.0575 Total spin-spin coupling tensor J (Hz): -0.0648 -0.1419 -0.0133 -0.0694 0.2035 -0.1059 -0.0060 -0.1277 0.0536 Diagonalized JT*J matrix: J[11,14](DSO) -1.915 -2.324 1.163 iso= -1.025 J[11,14](PSO) 1.836 2.277 -1.033 iso= 1.026 J[11,14](FC) 0.067 0.067 0.067 iso= 0.067 J[11,14](SD) 0.002 -0.013 -0.003 iso= -0.005 J[11,14](SD/FC) 0.026 -0.107 0.081 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.016 -0.099 0.275 iso= 0.064 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6119 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7902 -0.1688 -0.3651 0.2988 2.1656 -1.1837 0.6825 2.0011 -0.5028 Paramagnetic contribution to J (Hz): 0.6975 0.2619 0.3573 -0.1762 -1.9414 1.2210 -0.6499 -1.9739 0.3533 Fermi-contact contribution to J (Hz): 0.1156 0.0000 0.0000 0.0000 0.1156 0.0000 0.0000 0.0000 0.1156 Spin-dipolar contribution to J (Hz): 0.0132 0.0609 -0.0167 0.0169 0.0143 -0.0073 -0.0084 0.0352 0.0227 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1125 -0.0729 -0.0082 -0.0729 0.1185 0.0653 -0.0082 0.0653 -0.0060 Total spin-spin coupling tensor J (Hz): -0.0765 0.0812 -0.0326 0.0666 0.4726 0.0953 0.0160 0.1277 -0.0172 Diagonalized JT*J matrix: J[11,15](DSO) -0.763 -0.571 2.207 iso= 0.291 J[11,15](PSO) 0.626 0.445 -1.962 iso= -0.297 J[11,15](FC) 0.116 0.116 0.116 iso= 0.116 J[11,15](SD) 0.033 -0.010 0.027 iso= 0.017 J[11,15](SD/FC) -0.044 -0.073 0.116 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.032 -0.093 0.504 iso= 0.126 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6905 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9974 1.1641 -0.8537 -0.3906 -1.0340 -0.0353 0.8806 0.3736 -0.8259 Paramagnetic contribution to J (Hz): -0.8796 -1.1209 0.8560 0.4437 0.9671 0.0482 -0.8947 -0.3694 0.7574 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): 0.0135 0.0045 -0.0046 0.0029 0.0034 -0.0064 0.0010 -0.0041 0.0097 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0372 -0.0158 0.0195 -0.0158 -0.0332 0.0170 0.0195 0.0170 -0.0040 Total spin-spin coupling tensor J (Hz): 0.2151 0.0319 0.0172 0.0402 -0.0501 0.0235 0.0064 0.0171 -0.0161 Diagonalized JT*J matrix: J[11,18](DSO) -0.749 -1.160 1.046 iso= -0.287 J[11,18](PSO) 0.687 1.081 -0.923 iso= 0.282 J[11,18](FC) 0.047 0.047 0.047 iso= 0.047 J[11,18](SD) 0.005 0.008 0.014 iso= 0.009 J[11,18](SD/FC) 0.001 -0.038 0.037 iso= 0.000 --------------- --------------- --------------- --------------- J[11,18](Total) -0.009 -0.062 0.220 iso= 0.050 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8700 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1214 1.2289 -1.0695 0.1196 -1.4157 -0.1730 -1.2387 -0.6209 -0.7959 Paramagnetic contribution to J (Hz): -0.0315 -1.1716 1.0176 -0.0557 1.3555 0.1498 1.1864 0.6047 0.7549 Fermi-contact contribution to J (Hz): 0.0273 0.0000 0.0000 0.0000 0.0273 0.0000 0.0000 0.0000 0.0273 Spin-dipolar contribution to J (Hz): -0.0045 0.0042 -0.0060 -0.0054 0.0027 0.0005 0.0126 -0.0020 -0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0441 -0.0201 -0.0615 -0.0201 -0.0089 -0.0169 -0.0615 -0.0169 0.0530 Total spin-spin coupling tensor J (Hz): 0.0687 0.0414 -0.1194 0.0384 -0.0391 -0.0396 -0.1012 -0.0352 0.0391 Diagonalized JT*J matrix: J[11,19](DSO) -1.675 -1.442 1.026 iso= -0.697 J[11,19](PSO) 1.595 1.417 -0.933 iso= 0.693 J[11,19](FC) 0.027 0.027 0.027 iso= 0.027 J[11,19](SD) 0.002 0.001 -0.005 iso= -0.001 J[11,19](SD/FC) -0.002 -0.061 0.062 iso= 0.000 --------------- --------------- --------------- --------------- J[11,19](Total) -0.052 -0.057 0.177 iso= 0.023 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4857 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.6484 1.9689 -1.2099 0.4159 2.6562 -0.1657 3.1020 2.1424 1.9538 Paramagnetic contribution to J (Hz): -2.1049 -1.5634 1.3625 -0.0263 -2.8838 0.2449 -2.8735 -2.0463 -2.3093 Fermi-contact contribution to J (Hz): -0.0906 0.0000 0.0000 0.0000 -0.0906 0.0000 0.0000 0.0000 -0.0906 Spin-dipolar contribution to J (Hz): 0.0284 0.0220 0.1072 0.0755 0.0045 0.0444 -0.0402 -0.0310 -0.0018 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2348 0.4321 0.3013 0.4321 0.0129 0.2057 0.3013 0.2057 -0.2477 Total spin-spin coupling tensor J (Hz): 0.7161 0.8596 0.5611 0.8972 -0.3008 0.3294 0.4897 0.2708 -0.6957 Diagonalized JT*J matrix: J[11,20](DSO) 1.649 1.320 4.289 iso= 2.419 J[11,20](PSO) -2.039 -1.677 -3.582 iso= -2.433 J[11,20](FC) -0.091 -0.091 -0.091 iso= -0.091 J[11,20](SD) -0.029 -0.017 0.077 iso= 0.010 J[11,20](SD/FC) -0.294 -0.390 0.685 iso= -0.000 --------------- --------------- --------------- --------------- J[11,20](Total) -0.804 -0.855 1.379 iso= -0.093 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3364 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4788 0.9894 -1.3810 -0.3594 -1.4717 0.6137 -2.7858 -0.4384 1.6981 Paramagnetic contribution to J (Hz): 0.5985 -1.0113 1.1822 0.3169 1.2682 -0.5898 2.5363 0.4813 -1.6481 Fermi-contact contribution to J (Hz): 0.1705 0.0000 0.0000 0.0000 0.1705 0.0000 0.0000 0.0000 0.1705 Spin-dipolar contribution to J (Hz): 0.0304 0.0588 0.0546 -0.0036 -0.0377 -0.0071 -0.0253 -0.0210 -0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2698 0.0129 0.0013 0.0129 0.0723 -0.0134 0.0013 -0.0134 0.1975 Total spin-spin coupling tensor J (Hz): 0.0508 0.0498 -0.1430 -0.0331 0.0016 0.0035 -0.2736 0.0085 0.4139 Diagonalized JT*J matrix: J[11,21](DSO) -1.319 -1.893 2.960 iso= -0.084 J[11,21](PSO) 1.164 1.743 -2.688 iso= 0.073 J[11,21](FC) 0.170 0.170 0.170 iso= 0.170 J[11,21](SD) 0.019 -0.024 -0.007 iso= -0.004 J[11,21](SD/FC) -0.042 -0.020 0.063 iso= 0.000 --------------- --------------- --------------- --------------- J[11,21](Total) -0.008 -0.024 0.498 iso= 0.155 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9762 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.9468 0.3957 -0.6551 -1.0276 1.0781 0.7040 2.3674 -0.7524 1.1335 Paramagnetic contribution to J (Hz): -1.6964 -0.6615 0.7731 0.7195 -1.1226 -0.7529 -2.2521 0.7034 -1.3346 Fermi-contact contribution to J (Hz): -0.0572 0.0000 0.0000 0.0000 -0.0572 0.0000 0.0000 0.0000 -0.0572 Spin-dipolar contribution to J (Hz): 0.0391 -0.0662 0.0017 -0.0050 0.0554 -0.0418 -0.0162 0.0137 0.0404 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1821 -0.1079 0.1512 -0.1079 -0.0868 -0.0991 0.1512 -0.0991 -0.0953 Total spin-spin coupling tensor J (Hz): 0.4144 -0.4400 0.2708 -0.4210 -0.1331 -0.1899 0.2503 -0.1345 -0.3131 Diagonalized JT*J matrix: J[11,22](DSO) 0.777 0.990 2.391 iso= 1.386 J[11,22](PSO) -1.009 -1.186 -1.958 iso= -1.385 J[11,22](FC) -0.057 -0.057 -0.057 iso= -0.057 J[11,22](SD) 0.028 0.037 0.070 iso= 0.045 J[11,22](SD/FC) -0.101 -0.189 0.290 iso= -0.000 --------------- --------------- --------------- --------------- J[11,22](Total) -0.362 -0.405 0.735 iso= -0.011 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6276 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1644 0.2536 -0.6538 -2.1609 0.1754 1.3171 -0.7736 0.4728 0.0510 Paramagnetic contribution to J (Hz): 0.2284 -0.4211 0.6053 1.9635 -0.1434 -1.2371 0.7112 -0.4074 -0.1621 Fermi-contact contribution to J (Hz): -0.0602 0.0000 0.0000 0.0000 -0.0602 0.0000 0.0000 0.0000 -0.0602 Spin-dipolar contribution to J (Hz): 0.0034 -0.0248 0.0603 0.0079 -0.0260 -0.0435 -0.0249 0.0276 -0.0216 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1294 0.0381 -0.0870 0.0381 0.0352 0.0507 -0.0870 0.0507 0.0942 Total spin-spin coupling tensor J (Hz): -0.1222 -0.1543 -0.0753 -0.1514 -0.0189 0.0872 -0.1744 0.1437 -0.0987 Diagonalized JT*J matrix: J[11,23](DSO) 0.656 -0.298 -0.296 iso= 0.021 J[11,23](PSO) -0.698 0.255 0.366 iso= -0.026 J[11,23](FC) -0.060 -0.060 -0.060 iso= -0.060 J[11,23](SD) -0.030 -0.027 0.013 iso= -0.015 J[11,23](SD/FC) 0.131 0.038 -0.169 iso= -0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -0.002 -0.092 -0.146 iso= -0.080 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4496 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.2569 -2.2043 2.1514 0.6679 -1.2763 0.4131 -4.6112 1.0180 -2.1420 Paramagnetic contribution to J (Hz): -3.3311 2.1646 -2.2346 -0.7249 0.8569 -0.3828 4.4835 -1.0579 1.7166 Fermi-contact contribution to J (Hz): 5.1368 0.0000 0.0000 0.0000 5.1368 0.0000 0.0000 0.0000 5.1368 Spin-dipolar contribution to J (Hz): 0.2493 -0.0200 0.0230 0.0552 0.0413 -0.1516 -0.0568 -0.0211 0.1717 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1572 -0.6142 0.0115 -0.6142 0.1199 0.1575 0.0115 0.1575 -0.2771 Total spin-spin coupling tensor J (Hz): 6.4691 -0.6739 -0.0487 -0.6159 4.8787 0.0363 -0.1730 0.0964 4.6060 Diagonalized JT*J matrix: J[12,13](DSO) -2.337 -1.073 4.248 iso= 0.280 J[12,13](PSO) 1.937 0.743 -3.438 iso= -0.253 J[12,13](FC) 5.137 5.137 5.137 iso= 5.137 J[12,13](SD) 0.217 0.032 0.213 iso= 0.154 J[12,13](SD/FC) -0.366 -0.179 0.545 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 4.588 4.660 6.705 iso= 5.318 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6361 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3639 -0.7283 0.3973 3.9605 1.4552 2.8965 -0.4610 -0.6154 1.1108 Paramagnetic contribution to J (Hz): -1.3216 1.1580 -0.1771 -3.4977 -1.3243 -2.6432 0.6591 0.8432 -1.3235 Fermi-contact contribution to J (Hz): -0.1591 0.0000 0.0000 0.0000 -0.1591 0.0000 0.0000 0.0000 -0.1591 Spin-dipolar contribution to J (Hz): 0.0293 0.1112 0.0494 -0.0530 0.0664 -0.0408 0.0487 0.0292 0.0240 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0429 0.3058 0.0418 0.3058 0.0003 0.2086 0.0418 0.2086 -0.0432 Total spin-spin coupling tensor J (Hz): -0.0447 0.8468 0.3114 0.7156 0.0385 0.4211 0.2886 0.4655 -0.3912 Diagonalized JT*J matrix: J[12,14](DSO) 1.199 -0.282 3.013 iso= 1.310 J[12,14](PSO) -1.527 0.027 -2.469 iso= -1.323 J[12,14](FC) -0.159 -0.159 -0.159 iso= -0.159 J[12,14](SD) -0.017 0.052 0.085 iso= 0.040 J[12,14](SD/FC) -0.058 -0.252 0.311 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -0.562 -0.615 0.779 iso= -0.132 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0680 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2223 -0.9156 0.1429 1.4815 -1.7623 1.5369 3.2943 -0.0848 2.4363 Paramagnetic contribution to J (Hz): 1.1720 1.0339 0.1482 -1.3389 1.6444 -1.3316 -2.9901 0.2565 -2.2792 Fermi-contact contribution to J (Hz): -0.1927 0.0000 0.0000 0.0000 -0.1927 0.0000 0.0000 0.0000 -0.1927 Spin-dipolar contribution to J (Hz): -0.0107 -0.0544 0.0257 -0.0074 -0.0033 0.0288 0.0273 -0.0240 0.0102 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0973 -0.1037 -0.0354 -0.1037 -0.0951 -0.1700 -0.0354 -0.1700 0.1924 Total spin-spin coupling tensor J (Hz): -0.3509 -0.0399 0.2813 0.0315 -0.4091 0.0641 0.2962 -0.0223 0.1670 Diagonalized JT*J matrix: J[12,15](DSO) 2.917 -1.565 -1.901 iso= -0.183 J[12,15](PSO) -2.501 1.359 1.679 iso= 0.179 J[12,15](FC) -0.193 -0.193 -0.193 iso= -0.193 J[12,15](SD) 0.014 0.019 -0.037 iso= -0.001 J[12,15](SD/FC) -0.042 0.073 -0.031 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.196 -0.307 -0.482 iso= -0.198 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9737 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3265 -0.0851 0.7594 1.8763 -1.1394 1.1721 0.7044 0.0255 -0.7985 Paramagnetic contribution to J (Hz): 0.3755 0.1578 -0.7079 -1.8019 1.1379 -1.1372 -0.6403 0.0144 0.7805 Fermi-contact contribution to J (Hz): 0.0350 0.0000 0.0000 0.0000 0.0350 0.0000 0.0000 0.0000 0.0350 Spin-dipolar contribution to J (Hz): 0.0034 -0.0091 0.0003 0.0119 0.0016 -0.0016 0.0035 -0.0115 0.0043 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0589 -0.0367 -0.0310 -0.0367 0.0028 -0.0034 -0.0310 -0.0034 0.0561 Total spin-spin coupling tensor J (Hz): 0.0284 0.0269 0.0209 0.0496 0.0379 0.0299 0.0366 0.0250 0.0774 Diagonalized JT*J matrix: J[12,16](DSO) -1.677 -1.255 0.668 iso= -0.755 J[12,16](PSO) 1.624 1.227 -0.557 iso= 0.765 J[12,16](FC) 0.035 0.035 0.035 iso= 0.035 J[12,16](SD) 0.000 0.007 0.002 iso= 0.003 J[12,16](SD/FC) 0.015 0.020 -0.035 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.003 0.035 0.113 iso= 0.048 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9782 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7581 -0.9364 1.1185 -0.4687 -1.4244 -0.2014 -1.0247 0.1839 -1.6306 Paramagnetic contribution to J (Hz): -0.6463 0.8942 -1.1083 0.4455 1.3739 0.1973 1.0481 -0.1934 1.5680 Fermi-contact contribution to J (Hz): -0.0189 0.0000 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0000 -0.0189 Spin-dipolar contribution to J (Hz): -0.0004 -0.0069 0.0070 0.0128 -0.0004 0.0022 -0.0041 0.0053 0.0029 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0694 -0.0321 -0.0019 -0.0321 0.0652 -0.0051 -0.0019 -0.0051 0.0043 Total spin-spin coupling tensor J (Hz): 0.0231 -0.0811 0.0153 -0.0425 -0.0046 -0.0071 0.0174 -0.0093 -0.0743 Diagonalized JT*J matrix: J[12,19](DSO) -0.063 -1.489 -0.745 iso= -0.766 J[12,19](PSO) 0.131 1.429 0.736 iso= 0.765 J[12,19](FC) -0.019 -0.019 -0.019 iso= -0.019 J[12,19](SD) 0.003 0.003 -0.003 iso= 0.001 J[12,19](SD/FC) -0.072 0.002 0.070 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -0.020 -0.075 0.039 iso= -0.019 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9405 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6037 -1.0639 1.1732 -1.1247 -2.2946 -0.7875 2.8678 -1.5977 -0.2678 Paramagnetic contribution to J (Hz): 1.6054 0.9450 -1.0132 1.0608 2.2038 0.7499 -2.7427 1.5261 0.2449 Fermi-contact contribution to J (Hz): -0.5749 0.0000 0.0000 0.0000 -0.5749 0.0000 0.0000 0.0000 -0.5749 Spin-dipolar contribution to J (Hz): -0.0472 -0.0107 -0.0315 -0.0049 -0.0069 0.0156 -0.0086 0.0198 -0.0135 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0958 0.0891 -0.1055 0.0891 0.1931 0.1082 -0.1055 0.1082 -0.0973 Total spin-spin coupling tensor J (Hz): -0.7162 -0.0405 0.0230 0.0203 -0.4796 0.0862 0.0110 0.0564 -0.7086 Diagonalized JT*J matrix: J[12,20](DSO) -2.711 1.061 -2.517 iso= -1.389 J[12,20](PSO) 2.602 -0.912 2.364 iso= 1.351 J[12,20](FC) -0.575 -0.575 -0.575 iso= -0.575 J[12,20](SD) 0.003 -0.055 -0.015 iso= -0.023 J[12,20](SD/FC) 0.222 -0.222 -0.001 iso= 0.000 --------------- --------------- --------------- --------------- J[12,20](Total) -0.459 -0.702 -0.743 iso= -0.635 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9659 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1864 -1.1592 0.8638 -1.6205 0.1172 -0.9309 -1.6141 1.2939 -1.4609 Paramagnetic contribution to J (Hz): -0.1437 0.9911 -0.8657 1.4786 -0.1023 0.9178 1.5809 -1.2816 1.3752 Fermi-contact contribution to J (Hz): 0.0683 0.0000 0.0000 0.0000 0.0683 0.0000 0.0000 0.0000 0.0683 Spin-dipolar contribution to J (Hz): -0.0361 -0.0038 0.0175 -0.0064 -0.0252 0.0024 -0.0131 0.0153 0.0158 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0016 0.0743 0.0076 0.0743 -0.0196 -0.0384 0.0076 -0.0384 0.0181 Total spin-spin coupling tensor J (Hz): 0.0765 -0.0976 0.0231 -0.0740 0.0383 -0.0491 -0.0387 -0.0108 0.0164 Diagonalized JT*J matrix: J[12,21](DSO) -0.963 -1.243 1.048 iso= -0.386 J[12,21](PSO) 0.909 1.115 -0.895 iso= 0.376 J[12,21](FC) 0.068 0.068 0.068 iso= 0.068 J[12,21](SD) 0.014 -0.034 -0.025 iso= -0.015 J[12,21](SD/FC) -0.006 0.061 -0.055 iso= 0.000 --------------- --------------- --------------- --------------- J[12,21](Total) 0.022 -0.032 0.142 iso= 0.044 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4261 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0488 -1.6860 -2.6978 -2.4301 2.0650 6.2518 -0.2794 -0.7506 -0.6618 Paramagnetic contribution to J (Hz): -0.2800 1.3277 2.4996 2.0812 -1.5746 -5.6900 0.0888 1.1996 0.5437 Fermi-contact contribution to J (Hz): 4.7445 0.0000 0.0000 0.0000 4.7445 0.0000 0.0000 0.0000 4.7445 Spin-dipolar contribution to J (Hz): 0.0154 -0.0155 -0.0789 -0.0790 0.1946 -0.0060 0.0500 0.0588 0.1797 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0610 -0.4070 -0.2331 -0.4070 0.1548 0.1605 -0.2331 0.1605 -0.2159 Total spin-spin coupling tensor J (Hz): 4.4922 -0.7808 -0.5103 -0.8349 5.5842 0.7164 -0.3737 0.6685 4.5902 Diagonalized JT*J matrix: J[13,14](DSO) -1.340 -2.301 4.995 iso= 0.451 J[13,14](PSO) 0.906 1.896 -4.113 iso= -0.437 J[13,14](FC) 4.744 4.744 4.744 iso= 4.744 J[13,14](SD) 0.019 0.157 0.214 iso= 0.130 J[13,14](SD/FC) -0.288 -0.259 0.547 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 4.042 4.237 6.387 iso= 4.889 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0707 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.1104 -1.0509 -3.0240 -0.9245 -4.6179 2.5443 -1.8348 1.3714 1.8156 Paramagnetic contribution to J (Hz): 3.8273 0.9212 2.8263 0.7855 4.4821 -2.1566 1.6028 -1.0185 -1.4255 Fermi-contact contribution to J (Hz): 11.6344 0.0000 0.0000 0.0000 11.6344 0.0000 0.0000 0.0000 11.6344 Spin-dipolar contribution to J (Hz): 0.0661 0.0170 0.0241 0.0219 0.0127 -0.0304 -0.0096 -0.0435 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3297 0.0226 -0.2648 0.0226 -0.5975 -0.5855 -0.2648 -0.5855 0.2678 Total spin-spin coupling tensor J (Hz): 11.7472 -0.0901 -0.4384 -0.0945 10.9138 -0.2282 -0.5063 -0.2762 12.2964 Diagonalized JT*J matrix: J[13,15](DSO) -4.021 -4.839 1.947 iso= -2.304 J[13,15](PSO) 3.995 4.509 -1.620 iso= 2.295 J[13,15](FC) 11.634 11.634 11.634 iso= 11.634 J[13,15](SD) 0.007 0.055 0.021 iso= 0.028 J[13,15](SD/FC) -0.784 0.180 0.604 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 10.831 11.540 12.586 iso= 11.652 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7878 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2936 0.4861 1.2871 0.7801 -0.5609 3.6136 0.1197 0.5781 -0.4087 Paramagnetic contribution to J (Hz): 2.1664 -0.4312 -1.2200 -0.6585 0.6226 -3.4475 -0.0253 -0.4564 0.3867 Fermi-contact contribution to J (Hz): -0.5817 0.0000 0.0000 0.0000 -0.5817 0.0000 0.0000 0.0000 -0.5817 Spin-dipolar contribution to J (Hz): -0.0584 -0.0102 -0.0034 0.0118 -0.0334 -0.0184 -0.0256 -0.0343 -0.0133 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1332 -0.1189 0.0257 -0.1189 0.0184 -0.1185 0.0257 -0.1185 -0.1515 Total spin-spin coupling tensor J (Hz): -0.6341 -0.0742 0.0895 0.0145 -0.5350 0.0293 0.0946 -0.0311 -0.7686 Diagonalized JT*J matrix: J[13,16](DSO) -1.818 0.056 -1.501 iso= -1.088 J[13,16](PSO) 1.752 0.039 1.384 iso= 1.059 J[13,16](FC) -0.582 -0.582 -0.582 iso= -0.582 J[13,16](SD) -0.032 -0.065 -0.009 iso= -0.035 J[13,16](SD/FC) 0.156 -0.048 -0.109 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -0.523 -0.599 -0.816 iso= -0.646 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0411 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2807 0.5481 3.1577 0.7320 -1.9642 1.1950 0.4415 0.0620 -0.6462 Paramagnetic contribution to J (Hz): 0.3423 -0.4681 -3.0250 -0.6734 1.8433 -1.1525 -0.3600 -0.0407 0.6012 Fermi-contact contribution to J (Hz): 0.2310 0.0000 0.0000 0.0000 0.2310 0.0000 0.0000 0.0000 0.2310 Spin-dipolar contribution to J (Hz): -0.0307 -0.0376 -0.0155 0.0297 -0.0243 0.0059 0.0017 -0.0423 -0.0069 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0578 -0.0193 -0.0819 -0.0193 0.0607 0.0031 -0.0819 0.0031 -0.0030 Total spin-spin coupling tensor J (Hz): 0.2040 0.0231 0.0352 0.0690 0.1466 0.0515 0.0013 -0.0179 0.1762 Diagonalized JT*J matrix: J[13,17](DSO) -2.150 -2.045 1.304 iso= -0.964 J[13,17](PSO) 2.009 1.937 -1.159 iso= 0.929 J[13,17](FC) 0.231 0.231 0.231 iso= 0.231 J[13,17](SD) -0.022 -0.001 -0.039 iso= -0.021 J[13,17](SD/FC) 0.054 0.045 -0.099 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.121 0.168 0.238 iso= 0.176 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7512 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4011 -1.2371 3.2484 -1.1261 -2.4233 -1.7801 1.1531 -0.8576 -0.3252 Paramagnetic contribution to J (Hz): 1.4995 1.1129 -3.0287 1.0027 2.3138 1.6881 -0.9236 0.7639 0.3565 Fermi-contact contribution to J (Hz): -0.0649 0.0000 0.0000 0.0000 -0.0649 0.0000 0.0000 0.0000 -0.0649 Spin-dipolar contribution to J (Hz): -0.0159 0.0241 -0.0189 -0.0114 0.0195 -0.0045 -0.0175 0.0220 -0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1136 0.0210 -0.1169 0.0210 0.1857 0.1161 -0.1169 0.1161 -0.0720 Total spin-spin coupling tensor J (Hz): -0.0961 -0.0791 0.0838 -0.1139 0.0308 0.0197 0.0951 0.0445 -0.1146 Diagonalized JT*J matrix: J[13,18](DSO) -1.930 0.889 -3.109 iso= -1.383 J[13,18](PSO) 1.881 -0.653 2.942 iso= 1.390 J[13,18](FC) -0.065 -0.065 -0.065 iso= -0.065 J[13,18](SD) 0.004 -0.015 0.006 iso= -0.002 J[13,18](SD/FC) 0.086 -0.086 0.000 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.025 0.070 -0.226 iso= -0.060 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6599 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1609 -1.5887 3.9545 -0.7418 1.4076 -1.2080 -1.8587 0.5996 0.1465 Paramagnetic contribution to J (Hz): -2.6905 1.3129 -3.6885 0.4755 -1.6273 1.1147 2.0274 -0.6581 -0.4080 Fermi-contact contribution to J (Hz): -0.2775 0.0000 0.0000 0.0000 -0.2775 0.0000 0.0000 0.0000 -0.2775 Spin-dipolar contribution to J (Hz): 0.0632 -0.0166 -0.0494 -0.0487 -0.0000 0.0120 0.0629 -0.0115 0.0422 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4084 -0.2787 0.1957 -0.2787 -0.0477 -0.0678 0.1957 -0.0678 -0.3606 Total spin-spin coupling tensor J (Hz): 0.6645 -0.5711 0.4123 -0.5937 -0.5449 -0.1492 0.4273 -0.1379 -0.8573 Diagonalized JT*J matrix: J[13,19](DSO) 0.899 -0.017 3.833 iso= 1.572 J[13,19](PSO) -1.212 -0.277 -3.237 iso= -1.575 J[13,19](FC) -0.277 -0.277 -0.277 iso= -0.277 J[13,19](SD) -0.012 0.040 0.077 iso= 0.035 J[13,19](SD/FC) -0.169 -0.387 0.556 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.772 -0.919 0.953 iso= -0.246 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0696 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2485 0.1991 0.0004 0.2527 -4.1501 -2.7234 -0.0999 -2.8153 2.7091 Paramagnetic contribution to J (Hz): 4.9324 -0.2587 0.1270 -0.3142 4.0319 2.3394 0.2252 2.4326 -2.2758 Fermi-contact contribution to J (Hz): 11.1543 0.0000 0.0000 0.0000 11.1543 0.0000 0.0000 0.0000 11.1543 Spin-dipolar contribution to J (Hz): 0.0587 0.0085 -0.0341 0.0265 0.0347 0.0342 -0.0242 0.0474 0.0122 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0895 0.5063 -0.5728 0.5063 -0.2746 0.4287 -0.5728 0.4287 0.3640 Total spin-spin coupling tensor J (Hz): 10.8075 0.4553 -0.4795 0.4713 10.7964 0.0789 -0.4717 0.0934 11.9638 Diagonalized JT*J matrix: J[13,20](DSO) -3.751 -4.984 2.045 iso= -2.230 J[13,20](PSO) 3.773 4.665 -1.750 iso= 2.230 J[13,20](FC) 11.154 11.154 11.154 iso= 11.154 J[13,20](SD) 0.007 0.065 0.034 iso= 0.035 J[13,20](SD/FC) -0.941 0.285 0.656 iso= -0.000 --------------- --------------- --------------- --------------- J[13,20](Total) 10.244 11.185 12.139 iso= 11.189 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6042 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2445 -0.4582 0.6591 0.3324 3.9468 -3.0185 -0.4614 2.9245 -0.0095 Paramagnetic contribution to J (Hz): -1.5250 0.2595 -0.6649 -0.5130 -3.3146 3.0208 0.4498 -2.8639 -0.3313 Fermi-contact contribution to J (Hz): -0.2527 0.0000 0.0000 0.0000 -0.2527 0.0000 0.0000 0.0000 -0.2527 Spin-dipolar contribution to J (Hz): -0.0056 -0.0099 -0.0393 -0.0136 0.1021 0.0872 0.0151 -0.1009 0.0374 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1148 -0.0160 0.0371 -0.0160 0.5123 0.0661 0.0371 0.0661 -0.3975 Total spin-spin coupling tensor J (Hz): -0.6537 -0.2246 -0.0080 -0.2102 0.9938 0.1556 0.0406 0.0258 -0.9538 Diagonalized JT*J matrix: J[13,21](DSO) 1.256 1.328 2.598 iso= 1.727 J[13,21](PSO) -1.563 -1.388 -2.220 iso= -1.724 J[13,21](FC) -0.253 -0.253 -0.253 iso= -0.253 J[13,21](SD) -0.009 0.065 0.078 iso= 0.045 J[13,21](SD/FC) -0.108 -0.163 0.271 iso= 0.000 --------------- --------------- --------------- --------------- J[13,21](Total) -0.676 -0.411 0.473 iso= -0.205 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7366 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0994 -0.1337 0.2385 0.0428 -0.8772 -1.9033 0.0617 -1.6035 -0.2634 Paramagnetic contribution to J (Hz): 2.0267 0.1102 -0.2257 -0.0630 0.9354 1.8127 -0.0478 1.5039 0.2726 Fermi-contact contribution to J (Hz): 0.1361 0.0000 0.0000 0.0000 0.1361 0.0000 0.0000 0.0000 0.1361 Spin-dipolar contribution to J (Hz): 0.0092 -0.0007 0.0063 0.0054 -0.0307 -0.0150 -0.0123 0.0248 0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0452 0.0652 -0.0077 0.0652 -0.1471 -0.0406 -0.0077 -0.0406 0.1019 Total spin-spin coupling tensor J (Hz): 0.1178 0.0410 0.0115 0.0504 0.0163 -0.1462 -0.0061 -0.1154 0.2577 Diagonalized JT*J matrix: J[13,22](DSO) -1.912 -2.079 0.751 iso= -1.080 J[13,22](PSO) 1.910 2.004 -0.679 iso= 1.078 J[13,22](FC) 0.136 0.136 0.136 iso= 0.136 J[13,22](SD) -0.022 0.008 0.003 iso= -0.004 J[13,22](SD/FC) -0.162 0.059 0.104 iso= -0.000 --------------- --------------- --------------- --------------- J[13,22](Total) -0.050 0.127 0.315 iso= 0.131 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8665 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4898 -0.1223 0.1829 -0.0124 0.6023 -1.9411 -0.0980 0.2821 -1.3557 Paramagnetic contribution to J (Hz): 1.4332 0.0940 -0.1818 -0.0047 -0.4831 1.9089 0.1019 -0.3229 1.3003 Fermi-contact contribution to J (Hz): 0.0577 0.0000 0.0000 0.0000 0.0577 0.0000 0.0000 0.0000 0.0577 Spin-dipolar contribution to J (Hz): 0.0050 -0.0085 -0.0089 0.0051 -0.0174 0.0335 -0.0073 -0.0073 -0.0197 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0278 0.0445 -0.0022 0.0445 -0.0044 0.0100 -0.0022 0.0100 -0.0234 Total spin-spin coupling tensor J (Hz): 0.0339 0.0077 -0.0099 0.0325 0.1550 0.0113 -0.0056 -0.0381 -0.0408 Diagonalized JT*J matrix: J[13,23](DSO) -1.053 -1.437 0.247 iso= -0.748 J[13,23](PSO) 1.028 1.379 -0.157 iso= 0.750 J[13,23](FC) 0.058 0.058 0.058 iso= 0.058 J[13,23](SD) -0.012 -0.006 -0.014 iso= -0.011 J[13,23](SD/FC) -0.010 -0.008 0.018 iso= -0.000 --------------- --------------- --------------- --------------- J[13,23](Total) 0.011 -0.014 0.151 iso= 0.049 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7648 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.8511 3.6755 -4.0544 -0.6952 -3.2901 -2.6793 3.5217 -9.4242 5.6925 Paramagnetic contribution to J (Hz): 6.0101 -3.7649 3.4510 0.3174 3.0253 1.2652 -3.6434 7.6358 -3.7311 Fermi-contact contribution to J (Hz): -19.4651 0.0000 0.0000 0.0000 -19.4651 0.0000 0.0000 0.0000 -19.4651 Spin-dipolar contribution to J (Hz): 0.4940 -0.3210 -0.5859 -0.6555 0.2859 -0.0279 0.0459 -0.4964 0.5718 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4158 2.8172 1.5345 2.8172 0.9811 1.4354 1.5345 1.4354 -0.5653 Total spin-spin coupling tensor J (Hz): -20.2278 2.4068 0.3451 1.7839 -18.4629 -0.0065 1.4586 -0.8493 -17.4972 Diagonalized JT*J matrix: J[14,15](DSO) -5.352 8.753 -7.850 iso= -1.483 J[14,15](PSO) 3.988 -5.951 7.268 iso= 1.768 J[14,15](FC) -19.465 -19.465 -19.465 iso= -19.465 J[14,15](SD) -0.273 0.725 0.900 iso= 0.451 J[14,15](SD/FC) 4.101 -1.407 -2.694 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -17.001 -17.345 -21.842 iso= -18.729 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5038 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7900 -1.5402 2.3375 4.5270 -2.6851 2.8478 2.0879 -0.7963 0.5052 Paramagnetic contribution to J (Hz): -1.2850 1.8256 -1.8205 -4.1787 2.4121 -2.6652 -1.5813 0.9987 -0.6516 Fermi-contact contribution to J (Hz): 5.7268 0.0000 0.0000 0.0000 5.7268 0.0000 0.0000 0.0000 5.7268 Spin-dipolar contribution to J (Hz): 0.1861 -0.0427 0.0597 0.0370 0.1996 0.0707 0.1111 -0.1112 0.0423 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4101 0.2704 0.0936 0.2704 0.0303 0.3441 0.0936 0.3441 0.3798 Total spin-spin coupling tensor J (Hz): 6.0077 0.5131 0.6704 0.6558 5.6837 0.5975 0.7113 0.4353 6.0024 Diagonalized JT*J matrix: J[14,16](DSO) -2.432 -1.483 3.525 iso= -0.130 J[14,16](PSO) 2.138 1.076 -2.738 iso= 0.158 J[14,16](FC) 5.727 5.727 5.727 iso= 5.727 J[14,16](SD) 0.189 0.051 0.188 iso= 0.143 J[14,16](SD/FC) -0.383 -0.034 0.417 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 5.239 5.336 7.119 iso= 5.898 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2026 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5797 -2.0521 1.5511 0.3045 -2.9232 -0.0084 0.6150 -0.4720 -2.2253 Paramagnetic contribution to J (Hz): -0.4185 1.9734 -1.5013 -0.3524 2.8142 -0.0016 -0.5248 0.4647 2.1477 Fermi-contact contribution to J (Hz): -1.6960 0.0000 0.0000 0.0000 -1.6960 0.0000 0.0000 0.0000 -1.6960 Spin-dipolar contribution to J (Hz): 0.0220 0.0234 0.0226 0.0029 0.0157 0.0221 0.0165 0.0305 0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4553 -0.2947 -0.1336 -0.2947 0.4291 0.0485 -0.1336 0.0485 0.0261 Total spin-spin coupling tensor J (Hz): -1.9681 -0.3501 -0.0611 -0.3398 -1.3602 0.0606 -0.0269 0.0717 -1.7426 Diagonalized JT*J matrix: J[14,17](DSO) -1.855 -2.116 -0.598 iso= -1.523 J[14,17](PSO) 1.829 2.044 0.671 iso= 1.514 J[14,17](FC) -1.696 -1.696 -1.696 iso= -1.696 J[14,17](SD) 0.011 -0.002 0.033 iso= 0.014 J[14,17](SD/FC) 0.518 0.016 -0.534 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -1.193 -1.753 -2.124 iso= -1.690 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9000 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2092 -1.9958 0.7308 -1.4614 -1.2698 -0.7496 0.7506 -0.9608 -2.2532 Paramagnetic contribution to J (Hz): 1.2404 1.8923 -0.7050 1.3478 1.2822 0.7156 -0.7232 0.9361 2.1876 Fermi-contact contribution to J (Hz): 1.0785 0.0000 0.0000 0.0000 1.0785 0.0000 0.0000 0.0000 1.0785 Spin-dipolar contribution to J (Hz): -0.0152 -0.0024 -0.0097 0.0149 -0.0181 0.0047 -0.0104 -0.0024 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1079 0.1192 -0.0762 0.1192 -0.0869 -0.0023 -0.0762 -0.0023 0.1949 Total spin-spin coupling tensor J (Hz): 0.9865 0.0132 -0.0600 0.0206 0.9859 -0.0317 -0.0592 -0.0295 1.2172 Diagonalized JT*J matrix: J[14,18](DSO) 0.563 -2.887 -2.408 iso= -1.577 J[14,18](PSO) -0.433 2.806 2.337 iso= 1.570 J[14,18](FC) 1.078 1.078 1.078 iso= 1.078 J[14,18](SD) -0.023 -0.013 0.012 iso= -0.008 J[14,18](SD/FC) -0.218 0.003 0.216 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) 0.966 0.987 1.236 iso= 1.063 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3371 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2147 -2.2473 0.5917 -1.2098 -0.6170 -0.5777 -1.3263 1.2555 -1.9667 Paramagnetic contribution to J (Hz): 0.2601 2.1188 -0.6134 1.0660 0.6298 0.6049 1.3112 -1.2427 1.8722 Fermi-contact contribution to J (Hz): 3.6169 0.0000 0.0000 0.0000 3.6169 0.0000 0.0000 0.0000 3.6169 Spin-dipolar contribution to J (Hz): -0.0231 0.0038 0.0049 0.0030 -0.0142 -0.0196 -0.0181 0.0018 0.0004 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1057 0.0571 -0.0502 0.0571 0.0483 -0.0644 -0.0502 -0.0644 0.0574 Total spin-spin coupling tensor J (Hz): 3.5334 -0.0677 -0.0670 -0.0837 3.6638 -0.0569 -0.0834 -0.0498 3.5801 Diagonalized JT*J matrix: J[14,19](DSO) -1.940 -1.085 0.227 iso= -0.933 J[14,19](PSO) 1.854 1.051 -0.143 iso= 0.921 J[14,19](FC) 3.617 3.617 3.617 iso= 3.617 J[14,19](SD) -0.022 -0.001 -0.014 iso= -0.012 J[14,19](SD/FC) -0.070 0.054 0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) 3.440 3.635 3.702 iso= 3.592 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8050 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6919 -0.4862 0.1276 -1.5085 0.0005 -1.4665 1.1947 -3.1439 -1.3729 Paramagnetic contribution to J (Hz): 2.5720 0.3700 -0.0823 1.3999 0.2050 1.2883 -1.1520 2.9797 1.2986 Fermi-contact contribution to J (Hz): -0.1535 0.0000 0.0000 0.0000 -0.1535 0.0000 0.0000 0.0000 -0.1535 Spin-dipolar contribution to J (Hz): 0.0170 0.0265 -0.0061 -0.0098 -0.0261 0.0055 0.0040 0.0219 0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2176 0.0834 -0.0065 0.0834 -0.1709 0.1121 -0.0065 0.1121 -0.0467 Total spin-spin coupling tensor J (Hz): -0.0387 -0.0063 0.0327 -0.0349 -0.1450 -0.0607 0.0402 -0.0302 -0.2742 Diagonalized JT*J matrix: J[14,20](DSO) -1.226 -0.346 -2.492 iso= -1.355 J[14,20](PSO) 1.249 0.478 2.349 iso= 1.359 J[14,20](FC) -0.154 -0.154 -0.154 iso= -0.154 J[14,20](SD) 0.005 -0.019 0.005 iso= -0.003 J[14,20](SD/FC) 0.099 -0.098 -0.001 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.028 -0.138 -0.292 iso= -0.153 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8679 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3263 -0.5500 0.0433 -0.8341 0.5518 -0.4608 -0.6598 1.7641 -1.4290 Paramagnetic contribution to J (Hz): 1.2784 0.5063 -0.0632 0.7818 -0.4412 0.5166 0.6478 -1.7268 1.3786 Fermi-contact contribution to J (Hz): -0.0088 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 -0.0088 Spin-dipolar contribution to J (Hz): 0.0099 0.0026 0.0038 0.0011 0.0141 -0.0046 -0.0010 0.0090 0.0102 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0574 -0.0080 -0.0203 -0.0080 -0.0397 -0.0331 -0.0203 -0.0331 -0.0177 Total spin-spin coupling tensor J (Hz): 0.0107 -0.0490 -0.0364 -0.0592 0.0762 0.0181 -0.0333 0.0133 -0.0667 Diagonalized JT*J matrix: J[14,21](DSO) -1.396 -1.628 0.821 iso= -0.734 J[14,21](PSO) 1.350 1.567 -0.701 iso= 0.739 J[14,21](FC) -0.009 -0.009 -0.009 iso= -0.009 J[14,21](SD) 0.012 0.011 0.012 iso= 0.011 J[14,21](SD/FC) 0.032 -0.021 -0.010 iso= 0.000 --------------- --------------- --------------- --------------- J[14,21](Total) -0.011 -0.080 0.112 iso= 0.007 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6729 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8936 0.8214 -2.4544 5.2079 -0.6806 -2.9574 0.9244 0.1062 -2.4463 Paramagnetic contribution to J (Hz): -0.4895 -0.3326 2.3593 -4.6800 0.7035 2.9261 -0.9985 -0.1935 2.0666 Fermi-contact contribution to J (Hz): 2.1534 0.0000 0.0000 0.0000 2.1534 0.0000 0.0000 0.0000 2.1534 Spin-dipolar contribution to J (Hz): 0.0776 -0.0647 -0.0460 0.1112 0.0045 -0.0111 -0.0126 0.1332 0.0132 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8087 0.2158 -0.0877 0.2158 0.6307 -0.1421 -0.0877 -0.1421 0.1779 Total spin-spin coupling tensor J (Hz): 1.8264 0.6400 -0.2288 0.8549 2.8115 -0.1846 -0.1743 -0.0963 1.9647 Diagonalized JT*J matrix: J[15,16](DSO) -1.980 -3.007 2.754 iso= -0.744 J[15,16](PSO) 1.848 2.622 -2.189 iso= 0.760 J[15,16](FC) 2.153 2.153 2.153 iso= 2.153 J[15,16](SD) 0.019 0.047 0.029 iso= 0.032 J[15,16](SD/FC) -0.639 0.135 0.504 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 1.402 1.950 3.251 iso= 2.201 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0940 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1617 -0.3872 -1.9930 0.5910 -2.9216 -0.2412 0.4134 -0.1399 -2.6733 Paramagnetic contribution to J (Hz): -1.0000 0.3201 1.9580 -0.5661 2.8129 0.2424 -0.4241 0.1518 2.5655 Fermi-contact contribution to J (Hz): -3.2670 0.0000 0.0000 0.0000 -3.2670 0.0000 0.0000 0.0000 -3.2670 Spin-dipolar contribution to J (Hz): 0.0382 -0.0084 -0.0126 0.0118 0.0546 0.0127 0.0068 -0.0272 -0.0156 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6412 -0.5998 -0.1392 -0.5998 0.7614 0.1554 -0.1392 0.1554 -0.1203 Total spin-spin coupling tensor J (Hz): -3.7082 -0.6753 -0.1868 -0.5631 -2.5598 0.1692 -0.1431 0.1401 -3.5108 Diagonalized JT*J matrix: J[15,17](DSO) -2.251 -2.378 0.196 iso= -1.478 J[15,17](PSO) 2.209 2.274 -0.105 iso= 1.459 J[15,17](FC) -3.267 -3.267 -3.267 iso= -3.267 J[15,17](SD) 0.047 -0.008 0.038 iso= 0.026 J[15,17](SD/FC) 1.007 -0.150 -0.858 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -2.255 -3.528 -3.996 iso= -3.260 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3164 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3445 -1.4017 -1.4799 -1.8265 -1.0613 0.9909 0.8274 -0.6564 -1.9848 Paramagnetic contribution to J (Hz): -0.2659 1.2769 1.4731 1.6982 1.0448 -0.9902 -0.8543 0.6672 1.8807 Fermi-contact contribution to J (Hz): 3.6449 0.0000 0.0000 0.0000 3.6449 0.0000 0.0000 0.0000 3.6449 Spin-dipolar contribution to J (Hz): -0.0186 0.0097 -0.0092 -0.0082 -0.0237 0.0047 0.0111 -0.0095 0.0054 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0223 0.0392 0.0452 0.0392 -0.1078 0.0075 0.0452 0.0075 0.1300 Total spin-spin coupling tensor J (Hz): 3.6825 -0.0759 0.0291 -0.0972 3.4969 0.0130 0.0293 0.0088 3.6761 Diagonalized JT*J matrix: J[15,18](DSO) -1.990 -1.064 0.352 iso= -0.901 J[15,18](PSO) 1.899 1.024 -0.264 iso= 0.887 J[15,18](FC) 3.645 3.645 3.645 iso= 3.645 J[15,18](SD) -0.022 -0.001 -0.014 iso= -0.012 J[15,18](SD/FC) -0.071 0.064 0.008 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 3.461 3.667 3.727 iso= 3.619 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4042 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7234 -1.2534 -1.8236 -1.2248 -2.3272 0.9127 -1.8090 0.9211 -1.3158 Paramagnetic contribution to J (Hz): 0.7920 1.1269 1.7303 1.1089 2.2870 -0.8540 1.7129 -0.8643 1.2568 Fermi-contact contribution to J (Hz): 6.6592 0.0000 0.0000 0.0000 6.6592 0.0000 0.0000 0.0000 6.6592 Spin-dipolar contribution to J (Hz): -0.0237 0.0020 0.0120 -0.0078 -0.0156 -0.0161 0.0074 -0.0157 -0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1102 0.0418 0.0926 0.0418 -0.0132 -0.1281 0.0926 -0.1281 0.1234 Total spin-spin coupling tensor J (Hz): 6.5940 -0.0827 0.0114 -0.0820 6.5902 -0.0854 0.0039 -0.0868 6.7233 Diagonalized JT*J matrix: J[15,19](DSO) -3.012 1.384 -2.738 iso= -1.455 J[15,19](PSO) 2.893 -1.193 2.635 iso= 1.445 J[15,19](FC) 6.659 6.659 6.659 iso= 6.659 J[15,19](SD) -0.023 -0.029 0.012 iso= -0.013 J[15,19](SD/FC) -0.022 -0.186 0.209 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 6.494 6.636 6.777 iso= 6.636 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7029 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4958 -0.3639 -0.7447 -2.4341 3.1144 2.3378 1.7495 -2.7506 0.0686 Paramagnetic contribution to J (Hz): -1.6355 0.0387 0.7431 2.0721 -2.6901 -2.3266 -1.7069 2.6760 -0.3644 Fermi-contact contribution to J (Hz): -0.3021 0.0000 0.0000 0.0000 -0.3021 0.0000 0.0000 0.0000 -0.3021 Spin-dipolar contribution to J (Hz): 0.0185 -0.0437 -0.0013 -0.0206 0.0599 -0.0632 -0.0371 0.0352 0.0238 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0053 -0.3061 0.0903 -0.3061 0.3318 0.0105 0.0903 0.0105 -0.3265 Total spin-spin coupling tensor J (Hz): -0.4286 -0.6750 0.0874 -0.6887 0.5139 -0.0414 0.0958 -0.0289 -0.9007 Diagonalized JT*J matrix: J[15,20](DSO) 0.823 3.959 -0.104 iso= 1.560 J[15,20](PSO) -1.111 -3.381 -0.198 iso= -1.563 J[15,20](FC) -0.302 -0.302 -0.302 iso= -0.302 J[15,20](SD) -0.012 0.077 0.037 iso= 0.034 J[15,20](SD/FC) -0.148 0.514 -0.366 iso= -0.000 --------------- --------------- --------------- --------------- J[15,20](Total) -0.750 0.867 -0.932 iso= -0.272 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8207 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8221 -0.3530 -0.4739 -0.9829 -0.8903 1.4854 -0.9698 1.5934 -0.4463 Paramagnetic contribution to J (Hz): 1.7603 0.2958 0.4404 0.9368 0.9583 -1.4094 0.9386 -1.4900 0.4454 Fermi-contact contribution to J (Hz): 0.0349 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 0.0000 0.0349 Spin-dipolar contribution to J (Hz): 0.0046 -0.0033 0.0016 0.0026 0.0078 -0.0066 0.0048 0.0123 0.0089 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0385 0.0227 -0.0272 0.0227 -0.1385 0.0029 -0.0272 0.0029 0.1000 Total spin-spin coupling tensor J (Hz): 0.0162 -0.0378 -0.0592 -0.0209 -0.0277 0.0723 -0.0535 0.1186 0.1429 Diagonalized JT*J matrix: J[15,21](DSO) -2.128 -2.193 1.162 iso= -1.053 J[15,21](PSO) 2.051 2.154 -1.040 iso= 1.055 J[15,21](FC) 0.035 0.035 0.035 iso= 0.035 J[15,21](SD) 0.007 0.005 0.009 iso= 0.007 J[15,21](SD/FC) 0.031 -0.063 0.032 iso= 0.000 --------------- --------------- --------------- --------------- J[15,21](Total) -0.005 -0.063 0.199 iso= 0.044 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4400 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9953 -7.3120 -1.4474 -0.0605 -0.5554 0.1778 0.2750 -0.8053 -1.4148 Paramagnetic contribution to J (Hz): -0.8940 6.5495 1.3487 -1.1986 0.2364 -0.3014 -0.5024 0.7362 0.8865 Fermi-contact contribution to J (Hz): 10.5225 0.0000 0.0000 0.0000 10.5225 0.0000 0.0000 0.0000 10.5225 Spin-dipolar contribution to J (Hz): 0.0913 -0.5085 -0.0711 0.3209 0.0526 0.1010 0.1112 -0.0323 -0.1597 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1259 0.2805 0.0060 0.2805 -0.0153 0.0280 0.0060 0.0280 0.1412 Total spin-spin coupling tensor J (Hz): 10.5892 -0.9905 -0.1639 -0.6577 10.2408 0.0053 -0.1102 -0.0735 9.9757 Diagonalized JT*J matrix: J[16,17](DSO) -3.710 -1.261 3.996 iso= -0.325 J[16,17](PSO) 2.521 0.778 -3.071 iso= 0.076 J[16,17](FC) 10.523 10.523 10.523 iso= 10.523 J[16,17](SD) -0.013 -0.170 0.167 iso= -0.005 J[16,17](SD/FC) 0.223 0.130 -0.352 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 9.543 10.000 11.263 iso= 10.269 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2044 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5514 -2.1879 -0.4223 -0.3709 0.6931 0.5784 0.1622 -1.1580 -2.6758 Paramagnetic contribution to J (Hz): 2.4744 2.0717 0.4026 0.2968 -0.5334 -0.5979 -0.1714 1.1691 2.5694 Fermi-contact contribution to J (Hz): -1.6704 0.0000 0.0000 0.0000 -1.6704 0.0000 0.0000 0.0000 -1.6704 Spin-dipolar contribution to J (Hz): 0.0182 0.0337 -0.0095 0.0104 0.0348 -0.0025 -0.0065 0.0012 -0.0184 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5347 -0.1117 0.0502 -0.1117 -0.5272 -0.1472 0.0502 -0.1472 -0.0074 Total spin-spin coupling tensor J (Hz): -1.1946 -0.1941 0.0211 -0.1754 -2.0032 -0.1691 0.0346 -0.1349 -1.8027 Diagonalized JT*J matrix: J[16,18](DSO) -1.845 -2.065 -0.623 iso= -1.511 J[16,18](PSO) 1.819 1.997 0.695 iso= 1.503 J[16,18](FC) -1.670 -1.670 -1.670 iso= -1.670 J[16,18](SD) 0.008 -0.002 0.029 iso= 0.012 J[16,18](SD/FC) 0.541 0.000 -0.541 iso= -0.000 --------------- --------------- --------------- --------------- J[16,18](Total) -1.149 -1.741 -2.110 iso= -1.667 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6699 -1.9302 -0.5861 -0.1609 -0.0306 0.7139 -0.3745 2.6148 -1.7340 Paramagnetic contribution to J (Hz): 2.5943 1.8072 0.5283 0.1220 0.1300 -0.6264 0.3583 -2.5320 1.6582 Fermi-contact contribution to J (Hz): -3.2526 0.0000 0.0000 0.0000 -3.2526 0.0000 0.0000 0.0000 -3.2526 Spin-dipolar contribution to J (Hz): 0.0418 -0.0247 0.0383 0.0125 0.0306 0.0205 0.0104 0.0233 0.0080 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.9615 -0.2489 0.0918 -0.2489 -0.7437 -0.2462 0.0918 -0.2462 -0.2178 Total spin-spin coupling tensor J (Hz): -2.3248 -0.3967 0.0723 -0.2752 -3.8663 -0.1382 0.0860 -0.1401 -3.5382 Diagonalized JT*J matrix: J[16,19](DSO) -2.284 -2.391 0.241 iso= -1.478 J[16,19](PSO) 2.238 2.289 -0.145 iso= 1.461 J[16,19](FC) -3.253 -3.253 -3.253 iso= -3.253 J[16,19](SD) 0.047 -0.007 0.041 iso= 0.027 J[16,19](SD/FC) 1.006 -0.152 -0.854 iso= 0.000 --------------- --------------- --------------- --------------- J[16,19](Total) -2.246 -3.513 -3.970 iso= -3.243 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1129 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9049 1.1223 0.1156 0.6187 1.0574 0.5451 -0.5299 -2.1906 -2.0136 Paramagnetic contribution to J (Hz): 1.7789 -1.0537 -0.1129 -0.5767 -0.9272 -0.5367 0.5119 2.1593 1.9106 Fermi-contact contribution to J (Hz): 0.1153 0.0000 0.0000 0.0000 0.1153 0.0000 0.0000 0.0000 0.1153 Spin-dipolar contribution to J (Hz): -0.0278 -0.0458 0.0125 0.0313 -0.0305 0.0023 -0.0050 -0.0137 0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0709 -0.0156 -0.0037 -0.0156 -0.1160 0.0298 -0.0037 0.0298 0.0451 Total spin-spin coupling tensor J (Hz): 0.0323 0.0072 0.0115 0.0576 0.0990 0.0405 -0.0267 -0.0152 0.0608 Diagonalized JT*J matrix: J[16,20](DSO) -1.545 -1.528 0.212 iso= -0.954 J[16,20](PSO) 1.459 1.440 -0.136 iso= 0.921 J[16,20](FC) 0.115 0.115 0.115 iso= 0.115 J[16,20](SD) -0.018 -0.003 -0.034 iso= -0.018 J[16,20](SD/FC) 0.011 0.039 -0.050 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) 0.021 0.063 0.108 iso= 0.064 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5086 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4838 -1.6951 -0.4295 4.5914 3.4696 0.9250 -1.4285 -2.1555 -1.3775 Paramagnetic contribution to J (Hz): 2.1679 1.9504 0.4046 -4.2913 -2.6369 -0.9402 1.4486 2.1172 0.9465 Fermi-contact contribution to J (Hz): 5.4156 0.0000 0.0000 0.0000 5.4156 0.0000 0.0000 0.0000 5.4156 Spin-dipolar contribution to J (Hz): 0.1567 -0.0831 0.1557 0.0641 0.2198 0.0002 0.0116 -0.0235 0.0446 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1135 0.4969 -0.2096 0.4969 -0.1562 -0.2051 -0.2096 -0.2051 0.0427 Total spin-spin coupling tensor J (Hz): 5.3698 0.6691 -0.0787 0.8611 6.3119 -0.2200 -0.1779 -0.2669 5.0719 Diagonalized JT*J matrix: J[17,18](DSO) -2.145 -1.698 3.451 iso= -0.131 J[17,18](PSO) 1.877 1.283 -2.682 iso= 0.159 J[17,18](FC) 5.416 5.416 5.416 iso= 5.416 J[17,18](SD) 0.168 0.070 0.183 iso= 0.140 J[17,18](SD/FC) -0.374 -0.042 0.416 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 4.942 5.028 6.783 iso= 5.585 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6613 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8222 -0.9538 -0.4099 3.2395 0.3737 1.4562 3.7319 3.8863 0.3315 Paramagnetic contribution to J (Hz): 2.5671 1.1616 0.6257 -2.9728 -0.0447 -0.9510 -3.5597 -3.3853 -0.3568 Fermi-contact contribution to J (Hz): 2.2297 0.0000 0.0000 0.0000 2.2297 0.0000 0.0000 0.0000 2.2297 Spin-dipolar contribution to J (Hz): 0.0452 -0.0374 -0.1525 0.0818 0.0623 0.0479 0.0441 0.0564 0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3236 0.3810 0.3548 0.3810 -0.6735 -0.1166 0.3548 -0.1166 0.3499 Total spin-spin coupling tensor J (Hz): 2.3434 0.5514 0.4181 0.7295 1.9475 0.4364 0.5712 0.4408 2.5577 Diagonalized JT*J matrix: J[17,19](DSO) -1.806 -2.930 2.619 iso= -0.706 J[17,19](PSO) 1.699 2.544 -2.077 iso= 0.722 J[17,19](FC) 2.230 2.230 2.230 iso= 2.230 J[17,19](SD) 0.026 0.052 0.033 iso= 0.037 J[17,19](SD/FC) -0.677 0.125 0.553 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 1.471 2.020 3.358 iso= 2.283 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8334 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1398 1.4572 0.3098 2.2538 -1.1358 0.3033 -2.1455 -1.5906 -2.2010 Paramagnetic contribution to J (Hz): -0.0697 -1.3282 -0.3158 -2.0386 1.1217 -0.3386 2.1251 1.5532 2.0673 Fermi-contact contribution to J (Hz): -0.5455 0.0000 0.0000 0.0000 -0.5455 0.0000 0.0000 0.0000 -0.5455 Spin-dipolar contribution to J (Hz): -0.0437 -0.0131 0.0118 0.0049 -0.0606 0.0093 0.0070 -0.0204 0.0052 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0031 -0.1905 0.0867 -0.1905 0.0532 0.0232 0.0867 0.0232 -0.0562 Total spin-spin coupling tensor J (Hz): -0.5161 -0.0747 0.0925 0.0296 -0.5670 -0.0028 0.0733 -0.0346 -0.7303 Diagonalized JT*J matrix: J[17,20](DSO) -1.449 -0.200 -1.548 iso= -1.066 J[17,20](PSO) 1.413 0.273 1.433 iso= 1.040 J[17,20](FC) -0.546 -0.546 -0.546 iso= -0.546 J[17,20](SD) -0.032 -0.062 -0.006 iso= -0.033 J[17,20](SD/FC) 0.134 -0.041 -0.093 iso= 0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -0.479 -0.575 -0.759 iso= -0.604 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7613 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.7615 1.4665 -2.5043 0.0231 -5.2967 -0.2897 6.2145 -6.9703 7.7628 Paramagnetic contribution to J (Hz): 5.9053 -1.9037 2.5467 -0.5263 4.4522 -0.3695 -5.6672 5.8660 -5.1955 Fermi-contact contribution to J (Hz): -19.8352 0.0000 0.0000 0.0000 -19.8352 0.0000 0.0000 0.0000 -19.8352 Spin-dipolar contribution to J (Hz): 0.4369 -0.5137 -0.4176 -0.6096 0.1999 0.1998 0.1938 -0.3550 0.7340 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0906 3.2371 0.6067 3.2371 1.3516 0.3191 0.6067 0.3191 -1.4419 Total spin-spin coupling tensor J (Hz): -20.1640 2.2862 0.2315 2.1244 -19.1282 -0.1402 1.3477 -1.1401 -17.9757 Diagonalized JT*J matrix: J[18,19](DSO) -5.033 8.539 -7.801 iso= -1.432 J[18,19](PSO) 3.757 -5.811 7.216 iso= 1.721 J[18,19](FC) -19.835 -19.835 -19.835 iso= -19.835 J[18,19](SD) -0.248 0.717 0.901 iso= 0.457 J[18,19](SD/FC) 3.979 -1.340 -2.639 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -17.381 -17.731 -22.157 iso= -19.089 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4149 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.6166 -1.9475 1.7453 0.6798 -1.3245 0.3679 -5.2213 0.9008 -1.5192 Paramagnetic contribution to J (Hz): -3.7304 1.9429 -1.9236 -0.6380 0.8681 -0.3765 4.9429 -0.9243 1.1468 Fermi-contact contribution to J (Hz): 5.7172 0.0000 0.0000 0.0000 5.7172 0.0000 0.0000 0.0000 5.7172 Spin-dipolar contribution to J (Hz): 0.2272 0.0275 -0.0174 -0.0043 0.0291 -0.1441 -0.0107 0.0162 0.1503 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3980 -0.2819 -0.1997 -0.2819 -0.1964 0.1095 -0.1997 0.1095 -0.2016 Total spin-spin coupling tensor J (Hz): 7.2286 -0.2590 -0.3954 -0.2443 5.0935 -0.0432 -0.4888 0.1022 5.2934 Diagonalized JT*J matrix: J[18,20](DSO) -1.277 -2.095 5.145 iso= 0.591 J[18,20](PSO) 0.842 1.685 -4.243 iso= -0.572 J[18,20](FC) 5.717 5.717 5.717 iso= 5.717 J[18,20](SD) 0.020 0.165 0.222 iso= 0.136 J[18,20](SD/FC) -0.241 -0.271 0.512 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 5.061 5.202 7.353 iso= 5.872 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4427 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8433 -0.3931 1.0117 1.5254 -2.6043 1.1989 3.4364 0.5173 0.7830 Paramagnetic contribution to J (Hz): 0.8626 0.5540 -0.8348 -1.3772 2.4923 -1.0786 -3.2140 -0.3577 -0.7284 Fermi-contact contribution to J (Hz): -0.2149 0.0000 0.0000 0.0000 -0.2149 0.0000 0.0000 0.0000 -0.2149 Spin-dipolar contribution to J (Hz): -0.0261 -0.0194 -0.0471 0.0063 -0.0532 -0.0150 0.0168 0.0041 -0.0185 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1019 -0.1754 -0.0572 -0.1754 -0.0410 -0.1409 -0.0572 -0.1409 0.1429 Total spin-spin coupling tensor J (Hz): -0.3235 -0.0339 0.0726 -0.0210 -0.4211 -0.0357 0.1819 0.0228 -0.0359 Diagonalized JT*J matrix: J[18,21](DSO) 1.452 -2.230 -1.887 iso= -0.888 J[18,21](PSO) -1.346 2.060 1.913 iso= 0.876 J[18,21](FC) -0.215 -0.215 -0.215 iso= -0.215 J[18,21](SD) -0.024 -0.020 -0.053 iso= -0.033 J[18,21](SD/FC) 0.137 0.046 -0.184 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) 0.004 -0.359 -0.426 iso= -0.260 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2724 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.5193 -0.0855 0.4076 2.1232 0.5814 1.0144 -1.9979 -1.2805 0.2312 Paramagnetic contribution to J (Hz): -1.5022 0.3277 -0.4951 -1.8561 -0.4556 -1.0569 1.9300 1.1992 -0.3989 Fermi-contact contribution to J (Hz): 0.0974 0.0000 0.0000 0.0000 0.0974 0.0000 0.0000 0.0000 0.0974 Spin-dipolar contribution to J (Hz): 0.0188 0.0409 0.0458 0.0036 0.0533 -0.0205 0.0156 -0.0043 0.0208 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1277 0.1257 -0.0404 0.1257 -0.0843 -0.0433 -0.0404 -0.0433 -0.0434 Total spin-spin coupling tensor J (Hz): 0.2611 0.4088 -0.0822 0.3964 0.1922 -0.1063 -0.0926 -0.1289 -0.0930 Diagonalized JT*J matrix: J[18,22](DSO) -0.197 0.274 2.255 iso= 0.777 J[18,22](PSO) -0.002 -0.442 -1.912 iso= -0.786 J[18,22](FC) 0.097 0.097 0.097 iso= 0.097 J[18,22](SD) 0.043 -0.002 0.052 iso= 0.031 J[18,22](SD/FC) -0.051 -0.115 0.166 iso= 0.000 --------------- --------------- --------------- --------------- J[18,22](Total) -0.110 -0.188 0.658 iso= 0.120 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1480 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7298 -0.0686 0.3100 2.4091 -0.1839 1.3413 0.6169 0.5045 -0.7808 Paramagnetic contribution to J (Hz): 0.6946 0.1534 -0.3128 -2.2816 0.2786 -1.2830 -0.5883 -0.4447 0.6889 Fermi-contact contribution to J (Hz): 0.1254 0.0000 0.0000 0.0000 0.1254 0.0000 0.0000 0.0000 0.1254 Spin-dipolar contribution to J (Hz): 0.0058 0.0431 -0.0393 -0.0046 -0.0124 -0.0495 0.0157 0.0072 0.0058 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0151 -0.0659 0.0573 -0.0659 -0.0583 0.0659 0.0573 0.0659 0.0733 Total spin-spin coupling tensor J (Hz): 0.0810 0.0620 0.0153 0.0571 0.1494 0.0747 0.1017 0.1330 0.1126 Diagonalized JT*J matrix: J[18,23](DSO) -1.517 -1.420 1.242 iso= -0.565 J[18,23](PSO) 1.422 1.337 -1.096 iso= 0.554 J[18,23](FC) 0.125 0.125 0.125 iso= 0.125 J[18,23](SD) 0.015 -0.005 -0.011 iso= -0.000 J[18,23](SD/FC) -0.015 0.009 0.006 iso= 0.000 --------------- --------------- --------------- --------------- J[18,23](Total) 0.030 0.046 0.267 iso= 0.114 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0781 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8184 -0.2558 -3.4303 0.7733 -4.9367 -1.1325 -4.6172 -0.3515 0.0246 Paramagnetic contribution to J (Hz): 2.0438 0.3767 2.9863 -0.6638 4.6194 1.0304 4.1459 0.2094 0.0384 Fermi-contact contribution to J (Hz): 11.2254 0.0000 0.0000 0.0000 11.2254 0.0000 0.0000 0.0000 11.2254 Spin-dipolar contribution to J (Hz): -0.0263 -0.0120 0.0299 -0.0119 0.0536 0.0405 0.0349 -0.0014 0.0303 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7240 -0.3625 0.0186 -0.3625 0.0632 0.1350 0.0186 0.1350 0.6607 Total spin-spin coupling tensor J (Hz): 10.7005 -0.2535 -0.3956 -0.2650 11.0249 0.0735 -0.4178 -0.0086 11.9795 Diagonalized JT*J matrix: J[19,20](DSO) -3.834 -4.811 1.914 iso= -2.244 J[19,20](PSO) 3.833 4.482 -1.614 iso= 2.234 J[19,20](FC) 11.225 11.225 11.225 iso= 11.225 J[19,20](SD) -0.002 0.048 0.012 iso= 0.019 J[19,20](SD/FC) -0.747 0.176 0.571 iso= -0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 10.476 11.121 12.108 iso= 11.235 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6763 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4313 0.4245 -1.0412 2.1404 1.3588 -1.4308 3.4496 1.9072 0.0188 Paramagnetic contribution to J (Hz): -2.2513 -0.0027 1.2116 -1.6829 -1.2717 1.5678 -3.2459 -1.7374 -0.2597 Fermi-contact contribution to J (Hz): -0.2333 0.0000 0.0000 0.0000 -0.2333 0.0000 0.0000 0.0000 -0.2333 Spin-dipolar contribution to J (Hz): 0.0357 0.1107 0.0572 0.0123 0.0056 0.0382 -0.0218 -0.0071 0.0772 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2095 0.1483 0.2542 0.1483 -0.0012 0.0479 0.2542 0.0479 -0.2084 Total spin-spin coupling tensor J (Hz): 0.1920 0.6808 0.4819 0.6181 -0.1416 0.2231 0.4362 0.2106 -0.6054 Diagonalized JT*J matrix: J[19,21](DSO) 0.740 0.851 2.217 iso= 1.270 J[19,21](PSO) -1.037 -0.891 -1.854 iso= -1.261 J[19,21](FC) -0.233 -0.233 -0.233 iso= -0.233 J[19,21](SD) -0.018 0.044 0.093 iso= 0.040 J[19,21](SD/FC) -0.033 -0.124 0.157 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) -0.581 -0.354 0.380 iso= -0.185 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1006 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1092 0.0515 -0.6559 1.5446 -1.1088 -1.6284 -1.6276 -1.3785 -0.0565 Paramagnetic contribution to J (Hz): 1.0601 0.0397 0.5764 -1.4363 1.1741 1.4999 1.5639 1.2759 0.0475 Fermi-contact contribution to J (Hz): 0.0043 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 0.0043 Spin-dipolar contribution to J (Hz): -0.0091 -0.0572 -0.0349 0.0133 0.0125 0.0042 -0.0166 0.0014 -0.0124 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0379 -0.0224 -0.0779 -0.0224 -0.1549 -0.0332 -0.0779 -0.0332 0.1170 Total spin-spin coupling tensor J (Hz): -0.0160 0.0116 -0.1923 0.0992 -0.0727 -0.1575 -0.1582 -0.1345 0.0999 Diagonalized JT*J matrix: J[19,22](DSO) -1.653 -1.781 1.160 iso= -0.758 J[19,22](PSO) 1.580 1.771 -1.069 iso= 0.761 J[19,22](FC) 0.004 0.004 0.004 iso= 0.004 J[19,22](SD) 0.009 -0.025 0.007 iso= -0.003 J[19,22](SD/FC) -0.038 -0.124 0.162 iso= 0.000 --------------- --------------- --------------- --------------- J[19,22](Total) -0.097 -0.155 0.264 iso= 0.004 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3111 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8311 0.0755 -0.3865 2.0491 0.3841 -1.5102 0.2614 0.3852 -1.1959 Paramagnetic contribution to J (Hz): 0.7850 0.0221 0.3679 -1.9525 -0.2764 1.4679 -0.2704 -0.3880 1.1379 Fermi-contact contribution to J (Hz): 0.0765 0.0000 0.0000 0.0000 0.0765 0.0000 0.0000 0.0000 0.0765 Spin-dipolar contribution to J (Hz): -0.0043 -0.0348 0.0612 0.0087 -0.0117 -0.0209 -0.0091 -0.0094 0.0081 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0090 0.0133 -0.0162 0.0133 -0.0057 0.0022 -0.0162 0.0022 -0.0033 Total spin-spin coupling tensor J (Hz): 0.0351 0.0761 0.0264 0.1185 0.1668 -0.0610 -0.0343 -0.0100 0.0232 Diagonalized JT*J matrix: J[19,23](DSO) -1.238 -1.496 1.091 iso= -0.548 J[19,23](PSO) 1.150 1.437 -0.941 iso= 0.549 J[19,23](FC) 0.077 0.077 0.077 iso= 0.077 J[19,23](SD) 0.028 -0.015 -0.021 iso= -0.003 J[19,23](SD/FC) -0.017 0.003 0.014 iso= 0.000 --------------- --------------- --------------- --------------- J[19,23](Total) 0.001 0.005 0.219 iso= 0.075 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1019 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.6177 -0.0123 -0.2590 -0.4622 -4.7288 2.7870 -1.1149 2.1469 2.3380 Paramagnetic contribution to J (Hz): 4.3292 -0.0217 0.2498 0.4342 4.5995 -2.5132 1.0719 -1.7162 -2.0812 Fermi-contact contribution to J (Hz): 9.9390 0.0000 0.0000 0.0000 9.9390 0.0000 0.0000 0.0000 9.9390 Spin-dipolar contribution to J (Hz): 0.0461 0.0199 0.0023 -0.0071 -0.0736 -0.0616 0.0075 -0.0297 -0.0700 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3480 -0.0443 0.0596 -0.0443 -0.6180 -0.5825 0.0596 -0.5825 0.2700 Total spin-spin coupling tensor J (Hz): 10.0446 -0.0584 0.0526 -0.0794 9.1182 -0.3703 0.0240 -0.1815 10.3957 Diagonalized JT*J matrix: J[20,21](DSO) -3.560 -4.276 0.828 iso= -2.336 J[20,21](PSO) 3.576 4.009 -0.737 iso= 2.283 J[20,21](FC) 9.939 9.939 9.939 iso= 9.939 J[20,21](SD) -0.090 0.042 -0.050 iso= -0.033 J[20,21](SD/FC) -0.807 0.328 0.480 iso= -0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 9.058 10.042 10.459 iso= 9.853 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4968 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7595 -0.2205 -0.1838 -0.9347 3.5794 3.1445 0.5074 -2.8357 0.1272 Paramagnetic contribution to J (Hz): -2.1145 0.1222 0.1919 0.8032 -2.8078 -3.2036 -0.5052 2.7860 -0.6516 Fermi-contact contribution to J (Hz): -0.6603 0.0000 0.0000 0.0000 -0.6603 0.0000 0.0000 0.0000 -0.6603 Spin-dipolar contribution to J (Hz): -0.0126 -0.0232 -0.0142 -0.0148 0.1358 -0.0664 0.0085 0.0471 0.1061 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0927 -0.1637 -0.0036 -0.1637 0.6560 -0.0606 -0.0036 -0.0606 -0.5633 Total spin-spin coupling tensor J (Hz): -1.1206 -0.2851 -0.0096 -0.3100 0.9030 -0.1861 0.0071 -0.0632 -1.6419 Diagonalized JT*J matrix: J[20,22](DSO) 3.673 1.655 0.138 iso= 1.822 J[20,22](PSO) -2.896 -2.022 -0.656 iso= -1.858 J[20,22](FC) -0.660 -0.660 -0.660 iso= -0.660 J[20,22](SD) 0.137 -0.014 0.106 iso= 0.076 J[20,22](SD/FC) 0.673 -0.116 -0.557 iso= -0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 0.928 -1.157 -1.630 iso= -0.620 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7678 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5377 -0.0890 -0.1376 -0.6595 0.0065 3.2821 -0.2164 1.0935 -1.5552 Paramagnetic contribution to J (Hz): 2.3977 0.0632 0.1447 0.6329 0.1532 -3.1737 0.2119 -1.0512 1.3249 Fermi-contact contribution to J (Hz): -0.3557 0.0000 0.0000 0.0000 -0.3557 0.0000 0.0000 0.0000 -0.3557 Spin-dipolar contribution to J (Hz): 0.0065 0.0043 -0.0017 -0.0000 0.0117 -0.0865 -0.0044 0.0590 0.0162 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2915 0.0657 0.0825 0.0657 -0.2539 -0.1796 0.0825 -0.1796 -0.0377 Total spin-spin coupling tensor J (Hz): -0.1978 0.0442 0.0879 0.0391 -0.4382 -0.1576 0.0736 -0.0783 -0.6075 Diagonalized JT*J matrix: J[20,23](DSO) -2.558 -1.951 0.423 iso= -1.362 J[20,23](PSO) 2.416 1.983 -0.523 iso= 1.292 J[20,23](FC) -0.356 -0.356 -0.356 iso= -0.356 J[20,23](SD) 0.006 0.023 0.006 iso= 0.011 J[20,23](SD/FC) 0.311 -0.077 -0.234 iso= -0.000 --------------- --------------- --------------- --------------- J[20,23](Total) -0.181 -0.378 -0.685 iso= -0.414 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1106 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.0790 0.0108 0.1061 0.0275 -5.3239 -2.7317 0.0302 -1.7070 1.6163 Paramagnetic contribution to J (Hz): 4.7765 -0.0228 -0.0935 -0.0303 5.1406 2.1396 -0.0204 1.2600 -2.1940 Fermi-contact contribution to J (Hz): 18.0595 0.0000 0.0000 0.0000 18.0595 0.0000 0.0000 0.0000 18.0595 Spin-dipolar contribution to J (Hz): -0.0455 -0.0053 -0.0076 -0.0141 0.4810 0.0477 -0.0003 0.0364 0.2505 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4287 0.0321 -0.0071 0.0321 -1.2943 0.4989 -0.0071 0.4989 0.8657 Total spin-spin coupling tensor J (Hz): 18.1401 0.0149 -0.0022 0.0152 17.0629 -0.0456 0.0024 0.0882 18.5980 Diagonalized JT*J matrix: J[21,22](DSO) -5.253 -5.079 1.545 iso= -2.929 J[21,22](PSO) 5.086 4.776 -2.139 iso= 2.574 J[21,22](FC) 18.060 18.060 18.060 iso= 18.060 J[21,22](SD) 0.480 -0.046 0.252 iso= 0.229 J[21,22](SD/FC) -1.310 0.429 0.881 iso= 0.000 --------------- --------------- --------------- --------------- J[21,22](Total) 17.062 18.140 18.598 iso= 17.934 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4608 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4650 -0.0250 0.1364 -0.0361 1.6302 -6.9623 -0.0130 0.2894 -1.3138 Paramagnetic contribution to J (Hz): 0.9856 0.0047 -0.1253 0.0162 -1.2742 6.2975 0.0301 -1.5321 0.6861 Fermi-contact contribution to J (Hz): 10.7333 0.0000 0.0000 0.0000 10.7333 0.0000 0.0000 0.0000 10.7333 Spin-dipolar contribution to J (Hz): -0.1674 -0.0127 0.0108 -0.0114 0.0970 -0.5293 -0.0051 0.3772 0.0130 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1302 0.0091 -0.0065 0.0091 -0.2145 0.2869 -0.0065 0.2869 0.0843 Total spin-spin coupling tensor J (Hz): 10.2167 -0.0239 0.0154 -0.0222 10.9718 -0.9072 0.0055 -0.5786 10.2029 Diagonalized JT*J matrix: J[21,23](DSO) -3.484 -1.466 3.801 iso= -0.383 J[21,23](PSO) 2.275 0.986 -2.864 iso= 0.132 J[21,23](FC) 10.733 10.733 10.733 iso= 10.733 J[21,23](SD) -0.032 -0.168 0.142 iso= -0.019 J[21,23](SD/FC) 0.258 0.130 -0.389 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) 9.751 10.216 11.424 iso= 10.464 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8796 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.5797 0.0208 -0.1435 0.0886 -5.6304 11.4184 0.0242 1.9552 2.5179 Paramagnetic contribution to J (Hz): 5.3542 -0.0546 0.1282 -0.1076 6.1784 -9.5871 -0.0085 -1.4242 -0.5926 Fermi-contact contribution to J (Hz): 2.8126 0.0000 0.0000 0.0000 2.8126 0.0000 0.0000 0.0000 2.8126 Spin-dipolar contribution to J (Hz): -0.1784 -0.0156 -0.0098 -0.0090 0.6582 0.9170 0.0151 -1.1331 0.5344 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.5443 0.0836 -0.0280 0.0836 -2.0400 0.3604 -0.0280 0.3604 -1.5042 Total spin-spin coupling tensor J (Hz): 4.9529 0.0341 -0.0531 0.0555 1.9788 3.1087 0.0029 -0.2417 3.7681 Diagonalized JT*J matrix: J[22,23](DSO) -8.279 -6.575 5.161 iso= -3.231 J[22,23](PSO) 8.356 5.350 -2.766 iso= 3.647 J[22,23](FC) 2.813 2.813 2.813 iso= 2.813 J[22,23](SD) 0.702 -0.178 0.491 iso= 0.338 J[22,23](SD/FC) -2.178 3.544 -1.366 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 1.413 4.953 4.333 iso= 3.567 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 3.152 11.632 -1.510 0.045 0.295 11 H 3.152 0.000 18.864 -1.978 0.064 0.126 12 H 11.632 18.864 0.000 5.318 -0.132 -0.198 13 H -1.510 -1.978 5.318 0.000 4.889 11.652 14 H 0.045 0.064 -0.132 4.889 0.000 -18.729 15 H 0.295 0.126 -0.198 11.652 -18.729 0.000 16 H 0.000 0.000 0.048 -0.646 5.898 2.201 17 H 0.000 0.000 0.000 0.176 -1.690 -3.260 18 H 0.000 0.050 0.000 -0.060 1.063 3.619 19 H 0.000 0.023 -0.019 -0.246 3.592 6.636 20 H -0.031 -0.093 -0.635 11.189 -0.153 -0.272 21 H 0.004 0.155 0.044 -0.205 0.007 0.044 22 H 0.016 -0.011 0.000 0.131 0.000 0.000 23 H 0.000 -0.080 0.000 0.049 0.000 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 0.000 -0.031 0.004 11 H 0.000 0.000 0.050 0.023 -0.093 0.155 12 H 0.048 0.000 0.000 -0.019 -0.635 0.044 13 H -0.646 0.176 -0.060 -0.246 11.189 -0.205 14 H 5.898 -1.690 1.063 3.592 -0.153 0.007 15 H 2.201 -3.260 3.619 6.636 -0.272 0.044 16 H 0.000 10.269 -1.667 -3.243 0.064 0.000 17 H 10.269 0.000 5.585 2.283 -0.604 0.000 18 H -1.667 5.585 0.000 -19.089 5.872 -0.260 19 H -3.243 2.283 -19.089 0.000 11.235 -0.185 20 H 0.064 -0.604 5.872 11.235 0.000 9.853 21 H 0.000 0.000 -0.260 -0.185 9.853 0.000 22 H 0.000 0.000 0.120 0.004 -0.620 17.934 23 H 0.000 0.000 0.114 0.075 -0.414 10.464 22 H 23 H 10 H 0.016 0.000 11 H -0.011 -0.080 12 H 0.000 0.000 13 H 0.131 0.049 14 H 0.000 0.000 15 H 0.000 0.000 16 H 0.000 0.000 17 H 0.000 0.000 18 H 0.120 0.114 19 H 0.004 0.075 20 H -0.620 -0.414 21 H 17.934 10.464 22 H 0.000 3.567 23 H 3.567 0.000 NMR spin-spin coupling calculation done in 10.1 sec Maximum memory used throughout the entire PROP-calculation: 223.8 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 ... 281.875 sec (= 4.698 min) Startup calculation ... 7.763 sec (= 0.129 min) 2.8 % SCF iterations ... 92.096 sec (= 1.535 min) 32.7 % Property integrals ... 10.465 sec (= 0.174 min) 3.7 % SCF Response ... 160.410 sec (= 2.674 min) 56.9 % Property calculations ... 11.141 sec (= 0.186 min) 4.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 42 seconds 681 msec