***************** * 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 13:32:49 2026 * Host name: algochem-pc1 * Process ID: 52488 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10} *********************************** *************************************** 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 2.414763 0.484424 -0.136508 C 1.111498 -0.233779 -0.355275 C -0.095024 0.669414 -0.028862 C -1.426009 -0.010568 -0.375049 C -2.655128 0.737251 0.093515 C -2.690669 1.922687 0.724998 C -1.451842 -1.445583 0.117621 C -0.352061 -2.113222 0.516967 C 1.033977 -1.527254 0.484296 C 3.355494 0.702337 -1.070999 H 2.585174 0.851952 0.894290 H 1.045012 -0.519813 -1.429290 H -0.005675 1.634260 -0.568878 H -0.080217 0.907155 1.058360 H -1.509636 -0.054171 -1.491807 H -3.612003 0.228089 -0.128280 H -1.777546 2.484913 0.975938 H -3.648731 2.381545 1.014412 H -2.434919 -1.946317 0.149829 H -0.454827 -3.148334 0.885435 H 1.757587 -2.273365 0.090059 H 1.376698 -1.320482 1.526410 H 4.289302 1.237766 -0.838413 H 3.224783 0.351095 -2.108769 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963 1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372 2 C 6.0000 0 12.011 -0.179569 1.265009 -0.054541 3 C 6.0000 0 12.011 -2.694766 -0.019971 -0.708740 4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718 5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048 6 C 6.0000 0 12.011 -2.743584 -2.731756 0.222271 7 C 6.0000 0 12.011 -0.665299 -3.993411 0.976926 8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187 9 C 6.0000 0 12.011 6.340965 1.327225 -2.023895 10 H 1.0000 0 1.008 4.885271 1.609956 1.689963 11 H 1.0000 0 1.008 1.974786 -0.982304 -2.700967 12 H 1.0000 0 1.008 -0.010724 3.088304 -1.075024 13 H 1.0000 0 1.008 -0.151588 1.714275 2.000011 14 H 1.0000 0 1.008 -2.852799 -0.102368 -2.819107 15 H 1.0000 0 1.008 -6.825696 0.431026 -0.242414 16 H 1.0000 0 1.008 -3.359075 4.695805 1.844256 17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961 18 H 1.0000 0 1.008 -4.601330 -3.678006 0.283136 19 H 1.0000 0 1.008 -0.859498 -5.949489 1.673230 20 H 1.0000 0 1.008 3.321358 -4.296037 0.170187 21 H 1.0000 0 1.008 2.601582 -2.495349 2.884497 22 H 1.0000 0 1.008 8.105606 2.339039 -1.584371 23 H 1.0000 0 1.008 6.093957 0.663473 -3.984996 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504052595398 0.00000000 0.00000000 C 2 1 0 1.542075996280 111.56065568 0.00000000 C 3 2 1 1.534191001642 111.80290081 174.62608592 C 4 3 2 1.513115658176 114.56924785 171.97575749 C 5 4 3 1.343611719235 127.09010544 2.26715457 C 4 3 2 1.517451522459 111.14003427 45.60999715 C 7 4 3 1.347121861599 123.43756787 345.70229600 C 8 7 4 1.505166844144 123.53202448 358.20677057 C 1 2 3 1.343776141703 125.65431046 239.30586328 H 1 2 3 1.107547405987 115.28699640 59.40860249 H 2 1 3 1.113437945095 108.34342442 118.67365953 H 3 2 1 1.109291813624 110.08230620 51.77223080 H 3 2 1 1.113010201038 108.75151550 295.11170164 H 4 3 2 1.120733298917 107.86806133 289.10885372 H 5 4 3 1.106367357569 114.39491668 181.91010978 H 6 5 4 1.101300400347 122.38258819 359.69876786 H 6 5 4 1.100996786282 120.94828564 179.46716064 H 7 4 3 1.103726543103 116.97918708 165.19286220 H 8 7 4 1.103533583687 119.19814212 178.55534284 H 9 8 7 1.111627576390 110.23233690 223.44092013 H 9 8 7 1.116339523989 109.54526459 108.61601998 H 10 1 2 1.101261931741 121.70776300 180.00186793 H 10 1 2 1.103368878021 121.30007411 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842247496315 0.00000000 0.00000000 C 2 1 0 2.914101310662 111.56065568 0.00000000 C 3 2 1 2.899200830229 111.80290081 174.62608592 C 4 3 2 2.859374202901 114.56924785 171.97575749 C 5 4 3 2.539058179682 127.09010544 2.26715457 C 4 3 2 2.867567798950 111.14003427 45.60999715 C 7 4 3 2.545691387440 123.43756787 345.70229600 C 8 7 4 2.844353121290 123.53202448 358.20677057 C 1 2 3 2.539368893117 125.65431046 239.30586328 H 1 2 3 2.092961277651 115.28699640 59.40860249 H 2 1 3 2.104092783345 108.34342442 118.67365953 H 3 2 1 2.096257730350 110.08230620 51.77223080 H 3 2 1 2.103284464222 108.75151550 295.11170164 H 4 3 2 2.117879004120 107.86806133 289.10885372 H 5 4 3 2.090731309315 114.39491668 181.91010978 H 6 5 4 2.081156147834 122.38258819 359.69876786 H 6 5 4 2.080582400401 120.94828564 179.46716064 H 7 4 3 2.085740893203 116.97918708 165.19286220 H 8 7 4 2.085376252752 119.19814212 178.55534284 H 9 8 7 2.100671682291 110.23233690 223.44092013 H 9 8 7 2.109575972812 109.54526459 108.61601998 H 10 1 2 2.081083452703 121.70776300 180.00186793 H 10 1 2 2.085065004151 121.30007411 0.00000000 --------------------- 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 ... 70105 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 103029 la=0 lb=0: 10570 shell pairs la=1 lb=0: 16900 shell pairs la=1 lb=1: 6890 shell pairs la=2 lb=0: 10272 shell pairs la=2 lb=1: 8292 shell pairs la=2 lb=2: 2507 shell pairs la=3 lb=0: 4800 shell pairs la=3 lb=1: 3882 shell pairs la=3 lb=2: 2294 shell pairs la=3 lb=3: 573 shell pairs la=4 lb=0: 1211 shell pairs la=4 lb=1: 983 shell pairs la=4 lb=2: 602 shell pairs la=4 lb=3: 286 shell pairs la=4 lb=4: 43 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 92.00 MB left = 4004.00 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.9 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= 499.895111310337 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.731e-06 Time for diagonalization ... 0.154 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.108 sec Total time needed ... 0.272 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 ... 109551 Total number of batches ... 1727 Average number of points per batch ... 63 Average number of grid points per atom ... 4565 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 7.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 194.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 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 .... 499.8951113103 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 ( 0.4 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 73.992218640 EX = -55.178562780 EC = -2.412562302 EX+EC = -57.591125082 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 ( 1.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.2 sec Maximum memory used throughout the entire GUESS-calculation: 164.9 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 -388.8056749376593757 0.00e+00 7.06e-04 3.01e-02 1.69e-01 0.700 6.9 2 -388.9317501322328212 -1.26e-01 5.27e-04 1.80e-02 8.00e-02 0.700 6.8 ***Turning on AO-DIIS*** 3 -388.9770290273839350 -4.53e-02 2.30e-04 5.94e-03 2.42e-02 0.700 6.7 4 -389.0031032603569088 -2.61e-02 4.42e-04 1.58e-02 9.71e-03 0.000 6.1 5 -389.0618197935273770 -5.87e-02 1.00e-04 3.12e-03 6.92e-03 0.000 5.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0624705046533904 -6.51e-04 3.88e-05 8.03e-04 1.66e-03 5.7 *** Restarting incremental Fock matrix formation *** 7 -389.0625214668982039 -5.10e-05 5.15e-05 1.10e-03 2.67e-04 5.9 8 -389.0625170512727777 4.42e-06 1.74e-05 4.49e-04 6.14e-04 5.1 9 -389.0625270496521466 -1.00e-05 1.95e-05 3.83e-04 2.45e-04 4.9 10 -389.0625263759229142 6.74e-07 4.92e-06 2.10e-04 1.26e-04 4.8 11 -389.0625290038687467 -2.63e-06 5.38e-06 1.01e-04 9.66e-05 4.8 12 -389.0625290282782203 -2.44e-08 2.12e-06 7.53e-05 1.77e-04 5.3 13 -389.0625291072312280 -7.90e-08 2.48e-06 8.94e-05 1.17e-05 4.3 14 -389.0625289395545110 1.68e-07 1.13e-06 3.43e-05 1.31e-05 4.2 15 -389.0625291611808620 -2.22e-07 1.39e-06 5.54e-05 7.10e-06 4.3 16 -389.0625289562413514 2.05e-07 9.68e-07 5.05e-05 1.10e-05 4.3 17 -389.0625288894230493 6.68e-08 1.70e-06 8.23e-05 8.22e-07 3.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.06252915645911 Eh -10586.92965 eV Components: Nuclear Repulsion : 499.89511131033674 Eh 13602.83753 eV Electronic Energy : -888.95764046679585 Eh -24189.76718 eV One Electron Energy: -1514.57733144555323 Eh -41213.74445 eV Two Electron Energy: 625.61969097875738 Eh 17023.97727 eV Virial components: Potential Energy : -775.86281136697039 Eh -21112.30043 eV Kinetic Energy : 386.80028221051128 Eh 10525.37078 eV Virial Ratio : 2.00584861761998 DFT components: N(Alpha) : 37.000000663672 electrons N(Beta) : 37.000000663672 electrons N(Total) : 74.000001327344 electrons E(X) : -56.437631571438 Eh E(C) : -2.406958317204 Eh E(XC) : -58.844589888642 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.6818e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.2268e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7024e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6557e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.2171e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4176e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.904782 -269.5228 1 2.0000 -9.900030 -269.3935 2 2.0000 -9.895202 -269.2621 3 2.0000 -9.893483 -269.2153 4 2.0000 -9.893120 -269.2055 5 2.0000 -9.888947 -269.0919 6 2.0000 -9.888235 -269.0725 7 2.0000 -9.887624 -269.0559 8 2.0000 -9.883116 -268.9333 9 2.0000 -9.881330 -268.8847 10 2.0000 -0.774439 -21.0736 11 2.0000 -0.724444 -19.7131 12 2.0000 -0.697578 -18.9821 13 2.0000 -0.656964 -17.8769 14 2.0000 -0.650243 -17.6940 15 2.0000 -0.572669 -15.5831 16 2.0000 -0.555588 -15.1183 17 2.0000 -0.503648 -13.7050 18 2.0000 -0.488989 -13.3061 19 2.0000 -0.465355 -12.6630 20 2.0000 -0.440897 -11.9974 21 2.0000 -0.421901 -11.4805 22 2.0000 -0.398211 -10.8359 23 2.0000 -0.396785 -10.7971 24 2.0000 -0.381393 -10.3782 25 2.0000 -0.362916 -9.8754 26 2.0000 -0.361508 -9.8371 27 2.0000 -0.352129 -9.5819 28 2.0000 -0.336580 -9.1588 29 2.0000 -0.316537 -8.6134 30 2.0000 -0.311973 -8.4892 31 2.0000 -0.293493 -7.9863 32 2.0000 -0.287849 -7.8328 33 2.0000 -0.272635 -7.4188 34 2.0000 -0.233780 -6.3615 35 2.0000 -0.230289 -6.2665 36 2.0000 -0.217403 -5.9158 37 0.0000 -0.039917 -1.0862 38 0.0000 -0.033966 -0.9243 39 0.0000 -0.018955 -0.5158 40 0.0000 -0.010150 -0.2762 41 0.0000 -0.002414 -0.0657 42 0.0000 0.003523 0.0959 43 0.0000 0.006944 0.1890 44 0.0000 0.018326 0.4987 45 0.0000 0.026459 0.7200 46 0.0000 0.029638 0.8065 47 0.0000 0.037727 1.0266 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.127661 1 C : 0.021089 2 C : -0.258502 3 C : 0.029953 4 C : -0.104856 5 C : -0.241005 6 C : -0.166904 7 C : -0.098440 8 C : -0.188002 9 C : -0.220383 10 H : 0.073508 11 H : 0.102921 12 H : 0.130436 13 H : 0.111614 14 H : 0.101218 15 H : 0.083130 16 H : 0.089108 17 H : 0.106168 18 H : 0.077820 19 H : 0.089891 20 H : 0.097526 21 H : 0.104192 22 H : 0.098877 23 H : 0.088300 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.199008 s : 3.199008 pz : 0.965551 p : 2.813435 px : 0.912156 py : 0.935728 dz2 : 0.029664 d : 0.106764 dxz : 0.021805 dyz : 0.015805 dx2y2 : 0.020269 dxy : 0.019221 f0 : 0.001357 f : 0.007980 f+1 : 0.001351 f-1 : 0.000741 f+2 : 0.000706 f-2 : 0.001518 f+3 : 0.001373 f-3 : 0.000934 g0 : 0.000051 g : 0.000474 g+1 : 0.000087 g-1 : 0.000049 g+2 : 0.000064 g-2 : 0.000067 g+3 : 0.000043 g-3 : 0.000052 g+4 : 0.000036 g-4 : 0.000026 1 C s : 3.098755 s : 3.098755 pz : 0.990345 p : 2.708415 px : 0.837347 py : 0.880723 dz2 : 0.041756 d : 0.161955 dxz : 0.019234 dyz : 0.027750 dx2y2 : 0.037342 dxy : 0.035873 f0 : 0.001148 f : 0.009318 f+1 : 0.000724 f-1 : 0.001460 f+2 : 0.000705 f-2 : 0.001647 f+3 : 0.002399 f-3 : 0.001235 g0 : 0.000071 g : 0.000468 g+1 : 0.000034 g-1 : 0.000077 g+2 : 0.000028 g-2 : 0.000040 g+3 : 0.000021 g-3 : 0.000049 g+4 : 0.000074 g-4 : 0.000073 2 C s : 3.280962 s : 3.280962 pz : 1.061299 p : 2.846286 px : 0.810838 py : 0.974149 dz2 : 0.028514 d : 0.123455 dxz : 0.019299 dyz : 0.021095 dx2y2 : 0.034188 dxy : 0.020359 f0 : 0.001179 f : 0.007355 f+1 : 0.000812 f-1 : 0.000501 f+2 : 0.000835 f-2 : 0.001058 f+3 : 0.001875 f-3 : 0.001094 g0 : 0.000083 g : 0.000444 g+1 : 0.000036 g-1 : 0.000071 g+2 : 0.000014 g-2 : 0.000034 g+3 : 0.000012 g-3 : 0.000053 g+4 : 0.000073 g-4 : 0.000067 3 C s : 3.188879 s : 3.188879 pz : 0.931045 p : 2.615500 px : 0.836560 py : 0.847895 dz2 : 0.045438 d : 0.156222 dxz : 0.021815 dyz : 0.024286 dx2y2 : 0.032082 dxy : 0.032601 f0 : 0.001190 f : 0.008976 f+1 : 0.000969 f-1 : 0.001000 f+2 : 0.000933 f-2 : 0.001177 f+3 : 0.002613 f-3 : 0.001094 g0 : 0.000102 g : 0.000470 g+1 : 0.000046 g-1 : 0.000045 g+2 : 0.000023 g-2 : 0.000025 g+3 : 0.000022 g-3 : 0.000051 g+4 : 0.000079 g-4 : 0.000076 4 C s : 3.191396 s : 3.191396 pz : 0.934181 p : 2.805472 px : 0.953601 py : 0.917691 dz2 : 0.017466 d : 0.099592 dxz : 0.013809 dyz : 0.015688 dx2y2 : 0.022187 dxy : 0.030441 f0 : 0.000554 f : 0.007927 f+1 : 0.000788 f-1 : 0.001540 f+2 : 0.000704 f-2 : 0.001323 f+3 : 0.001972 f-3 : 0.001047 g0 : 0.000029 g : 0.000469 g+1 : 0.000020 g-1 : 0.000030 g+2 : 0.000064 g-2 : 0.000027 g+3 : 0.000036 g-3 : 0.000088 g+4 : 0.000078 g-4 : 0.000097 5 C s : 3.232993 s : 3.232993 pz : 0.970456 p : 2.943342 px : 1.013414 py : 0.959471 dz2 : 0.008744 d : 0.058789 dxz : 0.006804 dyz : 0.008935 dx2y2 : 0.011385 dxy : 0.022921 f0 : 0.000482 f : 0.005440 f+1 : 0.000345 f-1 : 0.001363 f+2 : 0.000524 f-2 : 0.000869 f+3 : 0.000911 f-3 : 0.000945 g0 : 0.000017 g : 0.000442 g+1 : 0.000022 g-1 : 0.000029 g+2 : 0.000061 g-2 : 0.000015 g+3 : 0.000033 g-3 : 0.000091 g+4 : 0.000072 g-4 : 0.000103 6 C s : 3.209040 s : 3.209040 pz : 0.965360 p : 2.855001 px : 0.979539 py : 0.910102 dz2 : 0.014969 d : 0.094333 dxz : 0.010697 dyz : 0.015799 dx2y2 : 0.025411 dxy : 0.027457 f0 : 0.000694 f : 0.008056 f+1 : 0.000964 f-1 : 0.001212 f+2 : 0.000912 f-2 : 0.000770 f+3 : 0.002312 f-3 : 0.001194 g0 : 0.000038 g : 0.000473 g+1 : 0.000015 g-1 : 0.000016 g+2 : 0.000035 g-2 : 0.000049 g+3 : 0.000024 g-3 : 0.000080 g+4 : 0.000098 g-4 : 0.000118 7 C s : 3.157967 s : 3.157967 pz : 0.961792 p : 2.837812 px : 0.886294 py : 0.989727 dz2 : 0.008169 d : 0.094294 dxz : 0.021886 dyz : 0.008652 dx2y2 : 0.032737 dxy : 0.022850 f0 : 0.000982 f : 0.007888 f+1 : 0.000980 f-1 : 0.000607 f+2 : 0.000891 f-2 : 0.000954 f+3 : 0.002295 f-3 : 0.001180 g0 : 0.000025 g : 0.000479 g+1 : 0.000031 g-1 : 0.000021 g+2 : 0.000023 g-2 : 0.000045 g+3 : 0.000023 g-3 : 0.000090 g+4 : 0.000115 g-4 : 0.000106 8 C s : 3.260307 s : 3.260307 pz : 0.978693 p : 2.804163 px : 0.907273 py : 0.918198 dz2 : 0.028691 d : 0.116211 dxz : 0.020222 dyz : 0.014693 dx2y2 : 0.015449 dxy : 0.037155 f0 : 0.000958 f : 0.006874 f+1 : 0.000482 f-1 : 0.001100 f+2 : 0.000830 f-2 : 0.001002 f+3 : 0.001561 f-3 : 0.000940 g0 : 0.000046 g : 0.000446 g+1 : 0.000060 g-1 : 0.000061 g+2 : 0.000038 g-2 : 0.000033 g+3 : 0.000035 g-3 : 0.000050 g+4 : 0.000069 g-4 : 0.000054 9 C s : 3.241976 s : 3.241976 pz : 0.968104 p : 2.913814 px : 0.962999 py : 0.982711 dz2 : 0.022558 d : 0.058755 dxz : 0.007914 dyz : 0.008359 dx2y2 : 0.007876 dxy : 0.012047 f0 : 0.000977 f : 0.005397 f+1 : 0.001008 f-1 : 0.000655 f+2 : 0.000509 f-2 : 0.000999 f+3 : 0.000421 f-3 : 0.000828 g0 : 0.000055 g : 0.000440 g+1 : 0.000085 g-1 : 0.000052 g+2 : 0.000061 g-2 : 0.000058 g+3 : 0.000043 g-3 : 0.000051 g+4 : 0.000012 g-4 : 0.000022 10 H s : 0.877453 s : 0.877453 pz : 0.016543 p : 0.045235 px : 0.012706 py : 0.015987 dz2 : 0.000970 d : 0.003775 dxz : 0.001270 dyz : 0.001075 dx2y2 : 0.000201 dxy : 0.000260 f0 : 0.000008 f : 0.000028 f+1 : 0.000008 f-1 : 0.000006 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.844185 s : 0.844185 pz : 0.017112 p : 0.048458 px : 0.017125 py : 0.014221 dz2 : 0.000679 d : 0.004401 dxz : 0.001591 dyz : 0.001518 dx2y2 : 0.000217 dxy : 0.000396 f0 : 0.000006 f : 0.000036 f+1 : 0.000012 f-1 : 0.000011 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000000 12 H s : 0.822837 s : 0.822837 pz : 0.014159 p : 0.042607 px : 0.016003 py : 0.012445 dz2 : 0.001112 d : 0.004084 dxz : 0.000307 dyz : 0.000758 dx2y2 : 0.000473 dxy : 0.001434 f0 : 0.000002 f : 0.000035 f+1 : 0.000000 f-1 : 0.000014 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000009 f-3 : 0.000003 13 H s : 0.841840 s : 0.841840 pz : 0.012087 p : 0.042399 px : 0.016021 py : 0.014292 dz2 : 0.000677 d : 0.004111 dxz : 0.001503 dyz : 0.001471 dx2y2 : 0.000152 dxy : 0.000308 f0 : 0.000008 f : 0.000036 f+1 : 0.000012 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000000 14 H s : 0.843369 s : 0.843369 pz : 0.018530 p : 0.050963 px : 0.015758 py : 0.016675 dz2 : 0.000526 d : 0.004411 dxz : 0.001765 dyz : 0.001812 dx2y2 : 0.000139 dxy : 0.000168 f0 : 0.000005 f : 0.000039 f+1 : 0.000015 f-1 : 0.000016 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.869301 s : 0.869301 pz : 0.016026 p : 0.043773 px : 0.014082 py : 0.013665 dz2 : 0.000400 d : 0.003767 dxz : 0.000940 dyz : 0.000419 dx2y2 : 0.001226 dxy : 0.000782 f0 : 0.000003 f : 0.000029 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000011 f-3 : 0.000002 16 H s : 0.860301 s : 0.860301 pz : 0.017074 p : 0.046658 px : 0.017491 py : 0.012093 dz2 : 0.000416 d : 0.003904 dxz : 0.000908 dyz : 0.000470 dx2y2 : 0.001284 dxy : 0.000827 f0 : 0.000003 f : 0.000029 f+1 : 0.000004 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000010 f-3 : 0.000001 17 H s : 0.846864 s : 0.846864 pz : 0.017268 p : 0.043179 px : 0.012801 py : 0.013110 dz2 : 0.000504 d : 0.003760 dxz : 0.000920 dyz : 0.000382 dx2y2 : 0.001113 dxy : 0.000842 f0 : 0.000002 f : 0.000029 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000009 f-3 : 0.000002 18 H s : 0.874611 s : 0.874611 pz : 0.017358 p : 0.043783 px : 0.013409 py : 0.013016 dz2 : 0.000206 d : 0.003757 dxz : 0.001239 dyz : 0.000267 dx2y2 : 0.001153 dxy : 0.000892 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000010 f-3 : 0.000002 19 H s : 0.862794 s : 0.862794 pz : 0.016943 p : 0.043533 px : 0.011565 py : 0.015025 dz2 : 0.000616 d : 0.003752 dxz : 0.000188 dyz : 0.001016 dx2y2 : 0.000593 dxy : 0.001338 f0 : 0.000001 f : 0.000029 f+1 : 0.000000 f-1 : 0.000011 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000008 f-3 : 0.000003 20 H s : 0.856813 s : 0.856813 pz : 0.013826 p : 0.041422 px : 0.013400 py : 0.014196 dz2 : 0.000723 d : 0.004202 dxz : 0.000582 dyz : 0.000824 dx2y2 : 0.001613 dxy : 0.000460 f0 : 0.000002 f : 0.000038 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000008 f-3 : 0.000007 21 H s : 0.847345 s : 0.847345 pz : 0.013745 p : 0.044163 px : 0.016499 py : 0.013920 dz2 : 0.000920 d : 0.004262 dxz : 0.001175 dyz : 0.001561 dx2y2 : 0.000305 dxy : 0.000302 f0 : 0.000009 f : 0.000038 f+1 : 0.000007 f-1 : 0.000013 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000001 22 H s : 0.852870 s : 0.852870 pz : 0.011551 p : 0.044444 px : 0.014982 py : 0.017912 dz2 : 0.000321 d : 0.003781 dxz : 0.001017 dyz : 0.000390 dx2y2 : 0.001201 dxy : 0.000851 f0 : 0.000003 f : 0.000028 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000014 f-3 : 0.000001 23 H s : 0.863641 s : 0.863641 pz : 0.014301 p : 0.044294 px : 0.012682 py : 0.017312 dz2 : 0.000916 d : 0.003737 dxz : 0.001300 dyz : 0.001175 dx2y2 : 0.000129 dxy : 0.000217 f0 : 0.000007 f : 0.000028 f+1 : 0.000008 f-1 : 0.000007 f+2 : 0.000002 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.081936 1 C : -0.033832 2 C : 0.154352 3 C : -0.050733 4 C : 0.088351 5 C : 0.249856 6 C : 0.108984 7 C : 0.105388 8 C : 0.136081 9 C : 0.253223 10 H : -0.081038 11 H : -0.049277 12 H : -0.053567 13 H : -0.051504 14 H : -0.047341 15 H : -0.083209 16 H : -0.111353 17 H : -0.109555 18 H : -0.084500 19 H : -0.087988 20 H : -0.057990 21 H : -0.057402 22 H : -0.110856 23 H : -0.108025 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.609457 s : 2.609457 pz : 0.973974 p : 2.719883 px : 0.937928 py : 0.807981 dz2 : 0.147117 d : 0.538077 dxz : 0.120661 dyz : 0.070814 dx2y2 : 0.099343 dxy : 0.100142 f0 : 0.008427 f : 0.048172 f+1 : 0.010141 f-1 : 0.003352 f+2 : 0.005882 f-2 : 0.008523 f+3 : 0.006682 f-3 : 0.005165 g0 : 0.000146 g : 0.002476 g+1 : 0.000448 g-1 : 0.000149 g+2 : 0.000263 g-2 : 0.000237 g+3 : 0.000173 g-3 : 0.000396 g+4 : 0.000415 g-4 : 0.000249 1 C s : 2.538880 s : 2.538880 pz : 0.919079 p : 2.725681 px : 0.909450 py : 0.897152 dz2 : 0.156979 d : 0.698485 dxz : 0.094357 dyz : 0.120262 dx2y2 : 0.155068 dxy : 0.171819 f0 : 0.008146 f : 0.068767 f+1 : 0.006804 f-1 : 0.009247 f+2 : 0.007586 f-2 : 0.011607 f+3 : 0.015671 f-3 : 0.009706 g0 : 0.000152 g : 0.002018 g+1 : 0.000156 g-1 : 0.000193 g+2 : 0.000208 g-2 : 0.000189 g+3 : 0.000208 g-3 : 0.000247 g+4 : 0.000319 g-4 : 0.000345 2 C s : 2.529364 s : 2.529364 pz : 0.923454 p : 2.712898 px : 0.880248 py : 0.909195 dz2 : 0.118053 d : 0.549375 dxz : 0.082016 dyz : 0.087127 dx2y2 : 0.142846 dxy : 0.119333 f0 : 0.006951 f : 0.052591 f+1 : 0.007194 f-1 : 0.003484 f+2 : 0.006719 f-2 : 0.007876 f+3 : 0.012277 f-3 : 0.008091 g0 : 0.000134 g : 0.001420 g+1 : 0.000097 g-1 : 0.000075 g+2 : 0.000095 g-2 : 0.000192 g+3 : 0.000094 g-3 : 0.000194 g+4 : 0.000309 g-4 : 0.000230 3 C s : 2.540584 s : 2.540584 pz : 0.919390 p : 2.739822 px : 0.909050 py : 0.911383 dz2 : 0.156843 d : 0.699540 dxz : 0.098160 dyz : 0.099690 dx2y2 : 0.174751 dxy : 0.170097 f0 : 0.008094 f : 0.068677 f+1 : 0.007382 f-1 : 0.007284 f+2 : 0.008808 f-2 : 0.009623 f+3 : 0.017954 f-3 : 0.009532 g0 : 0.000263 g : 0.002109 g+1 : 0.000094 g-1 : 0.000072 g+2 : 0.000253 g-2 : 0.000235 g+3 : 0.000249 g-3 : 0.000218 g+4 : 0.000376 g-4 : 0.000349 4 C s : 2.610183 s : 2.610183 pz : 0.821266 p : 2.716929 px : 0.926950 py : 0.968713 dz2 : 0.078376 d : 0.535026 dxz : 0.073731 dyz : 0.082302 dx2y2 : 0.126652 dxy : 0.173966 f0 : 0.003044 f : 0.047031 f+1 : 0.004420 f-1 : 0.004676 f+2 : 0.005860 f-2 : 0.008319 f+3 : 0.013616 f-3 : 0.007095 g0 : 0.000414 g : 0.002481 g+1 : 0.000186 g-1 : 0.000162 g+2 : 0.000216 g-2 : 0.000181 g+3 : 0.000437 g-3 : 0.000351 g+4 : 0.000189 g-4 : 0.000345 5 C s : 2.619376 s : 2.619376 pz : 0.842621 p : 2.760446 px : 0.957153 py : 0.960672 dz2 : 0.033816 d : 0.337331 dxz : 0.040130 dyz : 0.054102 dx2y2 : 0.069656 dxy : 0.139626 f0 : 0.002366 f : 0.031218 f+1 : 0.000935 f-1 : 0.004197 f+2 : 0.004765 f-2 : 0.005649 f+3 : 0.007514 f-3 : 0.005792 g0 : 0.000317 g : 0.001772 g+1 : 0.000146 g-1 : 0.000159 g+2 : 0.000173 g-2 : 0.000032 g+3 : 0.000369 g-3 : 0.000275 g+4 : 0.000045 g-4 : 0.000256 6 C s : 2.600431 s : 2.600431 pz : 0.807290 p : 2.720111 px : 0.993508 py : 0.919313 dz2 : 0.068976 d : 0.519821 dxz : 0.046965 dyz : 0.085532 dx2y2 : 0.156710 dxy : 0.161637 f0 : 0.002335 f : 0.048175 f+1 : 0.004343 f-1 : 0.005291 f+2 : 0.006176 f-2 : 0.006139 f+3 : 0.016121 f-3 : 0.007771 g0 : 0.000353 g : 0.002478 g+1 : 0.000200 g-1 : 0.000148 g+2 : 0.000254 g-2 : 0.000278 g+3 : 0.000285 g-3 : 0.000241 g+4 : 0.000282 g-4 : 0.000435 7 C s : 2.603539 s : 2.603539 pz : 0.810604 p : 2.720671 px : 0.968772 py : 0.941295 dz2 : 0.042463 d : 0.519986 dxz : 0.113894 dyz : 0.042908 dx2y2 : 0.187498 dxy : 0.133223 f0 : 0.003956 f : 0.047932 f+1 : 0.004901 f-1 : 0.001461 f+2 : 0.004838 f-2 : 0.008354 f+3 : 0.016332 f-3 : 0.008089 g0 : 0.000285 g : 0.002485 g+1 : 0.000340 g-1 : 0.000154 g+2 : 0.000124 g-2 : 0.000274 g+3 : 0.000233 g-3 : 0.000274 g+4 : 0.000509 g-4 : 0.000292 8 C s : 2.538413 s : 2.538413 pz : 0.912074 p : 2.724198 px : 0.912264 py : 0.899861 dz2 : 0.119616 d : 0.546913 dxz : 0.092576 dyz : 0.081326 dx2y2 : 0.100896 dxy : 0.152500 f0 : 0.007141 f : 0.052935 f+1 : 0.005115 f-1 : 0.006958 f+2 : 0.006911 f-2 : 0.007796 f+3 : 0.011529 f-3 : 0.007484 g0 : 0.000055 g : 0.001459 g+1 : 0.000204 g-1 : 0.000155 g+2 : 0.000164 g-2 : 0.000065 g+3 : 0.000186 g-3 : 0.000171 g+4 : 0.000313 g-4 : 0.000149 9 C s : 2.623873 s : 2.623873 pz : 0.968150 p : 2.754902 px : 0.952524 py : 0.834229 dz2 : 0.130391 d : 0.335218 dxz : 0.071543 dyz : 0.040128 dx2y2 : 0.039248 dxy : 0.053908 f0 : 0.005908 f : 0.031021 f+1 : 0.007838 f-1 : 0.002100 f+2 : 0.005133 f-2 : 0.005448 f+3 : 0.000998 f-3 : 0.003595 g0 : 0.000121 g : 0.001762 g+1 : 0.000388 g-1 : 0.000134 g+2 : 0.000206 g-2 : 0.000153 g+3 : 0.000134 g-3 : 0.000302 g+4 : 0.000171 g-4 : 0.000155 10 H s : 0.790821 s : 0.790821 pz : 0.110076 p : 0.229426 px : 0.054003 py : 0.065348 dz2 : 0.018611 d : 0.059185 dxz : 0.018523 dyz : 0.016787 dx2y2 : 0.002111 dxy : 0.003153 f0 : 0.000490 f : 0.001606 f+1 : 0.000415 f-1 : 0.000374 f+2 : 0.000131 f-2 : 0.000178 f+3 : 0.000009 f-3 : 0.000009 11 H s : 0.756208 s : 0.756208 pz : 0.112462 p : 0.227185 px : 0.054571 py : 0.060152 dz2 : 0.018763 d : 0.064181 dxz : 0.020387 dyz : 0.020985 dx2y2 : 0.001179 dxy : 0.002866 f0 : 0.000507 f : 0.001703 f+1 : 0.000468 f-1 : 0.000504 f+2 : 0.000065 f-2 : 0.000149 f+3 : 0.000007 f-3 : 0.000003 12 H s : 0.763721 s : 0.763721 pz : 0.073655 p : 0.226147 px : 0.055035 py : 0.097456 dz2 : 0.014555 d : 0.062036 dxz : 0.004178 dyz : 0.014184 dx2y2 : 0.011518 dxy : 0.017601 f0 : 0.000114 f : 0.001664 f+1 : 0.000006 f-1 : 0.000516 f+2 : 0.000233 f-2 : 0.000225 f+3 : 0.000367 f-3 : 0.000203 13 H s : 0.756657 s : 0.756657 pz : 0.113768 p : 0.230476 px : 0.055311 py : 0.061396 dz2 : 0.017454 d : 0.062712 dxz : 0.020480 dyz : 0.022109 dx2y2 : 0.000593 dxy : 0.002075 f0 : 0.000448 f : 0.001659 f+1 : 0.000494 f-1 : 0.000560 f+2 : 0.000041 f-2 : 0.000110 f+3 : 0.000004 f-3 : 0.000002 14 H s : 0.746433 s : 0.746433 pz : 0.116206 p : 0.235197 px : 0.056710 py : 0.062281 dz2 : 0.017524 d : 0.064053 dxz : 0.022197 dyz : 0.022958 dx2y2 : 0.000550 dxy : 0.000824 f0 : 0.000441 f : 0.001659 f+1 : 0.000575 f-1 : 0.000598 f+2 : 0.000016 f-2 : 0.000027 f+3 : 0.000000 f-3 : 0.000002 15 H s : 0.792614 s : 0.792614 pz : 0.062125 p : 0.229665 px : 0.099814 py : 0.067727 dz2 : 0.006067 d : 0.059316 dxz : 0.013713 dyz : 0.005293 dx2y2 : 0.019152 dxy : 0.015090 f0 : 0.000148 f : 0.001614 f+1 : 0.000215 f-1 : 0.000079 f+2 : 0.000121 f-2 : 0.000244 f+3 : 0.000544 f-3 : 0.000262 16 H s : 0.803197 s : 0.803197 pz : 0.069305 p : 0.247916 px : 0.105701 py : 0.072910 dz2 : 0.006155 d : 0.058646 dxz : 0.013066 dyz : 0.006369 dx2y2 : 0.018593 dxy : 0.014463 f0 : 0.000138 f : 0.001594 f+1 : 0.000209 f-1 : 0.000102 f+2 : 0.000104 f-2 : 0.000278 f+3 : 0.000517 f-3 : 0.000246 17 H s : 0.811471 s : 0.811471 pz : 0.069342 p : 0.238379 px : 0.102933 py : 0.066104 dz2 : 0.006662 d : 0.058106 dxz : 0.014226 dyz : 0.004981 dx2y2 : 0.016809 dxy : 0.015428 f0 : 0.000123 f : 0.001599 f+1 : 0.000259 f-1 : 0.000081 f+2 : 0.000156 f-2 : 0.000236 f+3 : 0.000490 f-3 : 0.000254 18 H s : 0.792061 s : 0.792061 pz : 0.064880 p : 0.231386 px : 0.101355 py : 0.065150 dz2 : 0.004391 d : 0.059418 dxz : 0.015938 dyz : 0.003798 dx2y2 : 0.018582 dxy : 0.016709 f0 : 0.000213 f : 0.001635 f+1 : 0.000129 f-1 : 0.000061 f+2 : 0.000148 f-2 : 0.000218 f+3 : 0.000573 f-3 : 0.000293 19 H s : 0.796987 s : 0.796987 pz : 0.070674 p : 0.230305 px : 0.052514 py : 0.107117 dz2 : 0.007955 d : 0.059067 dxz : 0.002406 dyz : 0.016597 dx2y2 : 0.012712 dxy : 0.019397 f0 : 0.000098 f : 0.001628 f+1 : 0.000011 f-1 : 0.000372 f+2 : 0.000276 f-2 : 0.000156 f+3 : 0.000456 f-3 : 0.000260 20 H s : 0.765514 s : 0.765514 pz : 0.068832 p : 0.228807 px : 0.081317 py : 0.078658 dz2 : 0.010399 d : 0.062017 dxz : 0.008624 dyz : 0.011010 dx2y2 : 0.019779 dxy : 0.012205 f0 : 0.000097 f : 0.001652 f+1 : 0.000200 f-1 : 0.000258 f+2 : 0.000146 f-2 : 0.000262 f+3 : 0.000367 f-3 : 0.000322 21 H s : 0.761055 s : 0.761055 pz : 0.106080 p : 0.232805 px : 0.067012 py : 0.059713 dz2 : 0.018261 d : 0.061913 dxz : 0.017985 dyz : 0.019388 dx2y2 : 0.003161 dxy : 0.003117 f0 : 0.000468 f : 0.001630 f+1 : 0.000379 f-1 : 0.000436 f+2 : 0.000170 f-2 : 0.000156 f+3 : 0.000005 f-3 : 0.000015 22 H s : 0.813909 s : 0.813909 pz : 0.060762 p : 0.237562 px : 0.097529 py : 0.079271 dz2 : 0.006294 d : 0.057795 dxz : 0.014802 dyz : 0.005572 dx2y2 : 0.017113 dxy : 0.014014 f0 : 0.000171 f : 0.001590 f+1 : 0.000221 f-1 : 0.000088 f+2 : 0.000111 f-2 : 0.000262 f+3 : 0.000493 f-3 : 0.000243 23 H s : 0.809601 s : 0.809601 pz : 0.107575 p : 0.238640 px : 0.059842 py : 0.071224 dz2 : 0.018475 d : 0.058201 dxz : 0.018415 dyz : 0.016739 dx2y2 : 0.001925 dxy : 0.002646 f0 : 0.000497 f : 0.001584 f+1 : 0.000426 f-1 : 0.000386 f+2 : 0.000112 f-2 : 0.000150 f+3 : 0.000007 f-3 : 0.000006 ***************************** * 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 6.1277 6.0000 -0.1277 3.9209 3.9209 -0.0000 1 C 5.9789 6.0000 0.0211 3.7614 3.7614 0.0000 2 C 6.2585 6.0000 -0.2585 3.8264 3.8264 0.0000 3 C 5.9700 6.0000 0.0300 3.7999 3.7999 -0.0000 4 C 6.1049 6.0000 -0.1049 3.9309 3.9309 0.0000 5 C 6.2410 6.0000 -0.2410 3.9248 3.9248 0.0000 6 C 6.1669 6.0000 -0.1669 3.9914 3.9914 0.0000 7 C 6.0984 6.0000 -0.0984 3.9190 3.9190 0.0000 8 C 6.1880 6.0000 -0.1880 3.9052 3.9052 0.0000 9 C 6.2204 6.0000 -0.2204 3.9062 3.9062 -0.0000 10 H 0.9265 1.0000 0.0735 1.0438 1.0438 -0.0000 11 H 0.8971 1.0000 0.1029 1.0513 1.0513 -0.0000 12 H 0.8696 1.0000 0.1304 1.0146 1.0146 0.0000 13 H 0.8884 1.0000 0.1116 1.0293 1.0293 0.0000 14 H 0.8988 1.0000 0.1012 1.0299 1.0299 0.0000 15 H 0.9169 1.0000 0.0831 1.0299 1.0299 0.0000 16 H 0.9109 1.0000 0.0891 1.0412 1.0412 0.0000 17 H 0.8938 1.0000 0.1062 1.0212 1.0212 -0.0000 18 H 0.9222 1.0000 0.0778 1.0460 1.0460 0.0000 19 H 0.9101 1.0000 0.0899 1.0221 1.0221 0.0000 20 H 0.9025 1.0000 0.0975 1.0182 1.0182 0.0000 21 H 0.8958 1.0000 0.1042 1.0199 1.0199 0.0000 22 H 0.9011 1.0000 0.0989 1.0258 1.0258 0.0000 23 H 0.9117 1.0000 0.0883 1.0465 1.0465 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0225 B( 0-C , 9-C ) : 1.8465 B( 0-C , 10-H ) : 0.9939 B( 1-C , 2-C ) : 0.8681 B( 1-C , 8-C ) : 0.9036 B( 1-C , 11-H ) : 0.9585 B( 2-C , 3-C ) : 0.8764 B( 2-C , 12-H ) : 0.9916 B( 2-C , 13-H ) : 0.9739 B( 3-C , 4-C ) : 0.9763 B( 3-C , 6-C ) : 0.9736 B( 3-C , 14-H ) : 0.9515 B( 4-C , 5-C ) : 1.8725 B( 4-C , 15-H ) : 0.9827 B( 5-C , 16-H ) : 0.9884 B( 5-C , 17-H ) : 0.9828 B( 6-C , 7-C ) : 1.8707 B( 6-C , 18-H ) : 0.9872 B( 7-C , 8-C ) : 1.0014 B( 7-C , 19-H ) : 0.9804 B( 8-C , 20-H ) : 0.9730 B( 8-C , 21-H ) : 0.9644 B( 9-C , 22-H ) : 0.9914 B( 9-C , 23-H ) : 0.9945 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 34 sec Total time .... 94.990 sec Sum of individual times .... 91.401 sec ( 96.2%) SCF preparation .... 0.789 sec ( 0.8%) Fock matrix formation .... 81.269 sec ( 85.6%) Startup .... 0.332 sec ( 0.4% of F) Split-RI-J .... 66.620 sec ( 82.0% of F) XC integration .... 16.536 sec ( 20.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.053 sec ( 12.4% of XC) Density eval. .... 5.731 sec ( 34.7% of XC) XC-Functional eval. .... 0.067 sec ( 0.4% of XC) XC-Potential eval. .... 7.046 sec ( 42.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.052 sec ( 1.1%) Total Energy calculation .... 0.423 sec ( 0.4%) Population analysis .... 0.292 sec ( 0.3%) Orbital Transformation .... 0.911 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.568 sec ( 3.8%) SOSCF solution .... 3.097 sec ( 3.3%) Finished LeanSCF after 95.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 211.2 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 ... ( -0.1170, -0.1261, -0.0045) 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 ( 4.9 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: 217.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.062529156459 ------------------------- -------------------- ************************************************************ * 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 ... -0.116959 -0.126144 -0.004538 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 = 3.2578e-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 = 7.6272e-01 ( 29.0 sec 0/ 77 done) ITERATION 1: ||err||_max = 8.3655e-02 ( 28.3 sec 0/ 77 done) ITERATION 2: ||err||_max = 2.3083e-02 ( 28.4 sec 0/ 77 done) ITERATION 3: ||err||_max = 2.0450e-03 ( 28.3 sec 4/ 77 done) ITERATION 4: ||err||_max = 2.6841e-04 ( 27.6 sec 66/ 77 done) ITERATION 5: ||err||_max = 3.7077e-05 ( 4.2 sec 77/ 77 done) CP-SCF equations solved in 145.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2668.8 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 ... -0.116959 -0.126144 -0.004538 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, 67 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 : -389.0625291564591066 Eh Basis : AO X Y Z Electronic contribution: -1.486975231 -1.737015056 -0.115439247 Nuclear contribution : 1.521244359 1.640710343 0.059028200 ----------------------------------------- Total Dipole Moment : 0.034269128 -0.096304713 -0.056411047 ----------------------------------------- Magnitude (a.u.) : 0.116752633 Magnitude (Debye) : 0.296761608 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.069963 0.028908 0.022117 Rotational constants in MHz : 2097.425050 866.646568 663.061549 Dipole components along the rotational axes: x,y,z [a.u.] : -0.052185 0.084534 0.061333 x,y,z [Debye]: -0.132645 0.214869 0.155897 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 67 ---- Number of nuclear pairs to calculate DSO terms: 67 Number of nuclear pairs to calculate PSO terms: 67 Number of nuclear pairs to calculate FC terms: 67 Number of nuclear pairs to calculate SD terms: 67 Number of nuclear pairs to calculate SD/FC terms: 67 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.7 sec) Processing PSO nuclear pairs ... done ( 2.8 sec) Processing SD/FC nuclear pairs ... done ( 5.6 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1069 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.2535 0.9354 2.6081 1.0428 -3.4385 2.4897 3.2506 2.8998 0.1667 Paramagnetic contribution to J (Hz): 4.1789 -0.7253 -2.2206 -0.8704 3.3052 -2.2180 -2.9918 -2.6930 -0.1564 Fermi-contact contribution to J (Hz): 10.7094 0.0000 0.0000 0.0000 10.7094 0.0000 0.0000 0.0000 10.7094 Spin-dipolar contribution to J (Hz): -0.0629 -0.0606 -0.0248 -0.0658 0.0059 -0.0353 -0.0359 -0.0434 -0.0405 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5572 -0.5373 -0.2507 -0.5373 0.0715 -0.0810 -0.2507 -0.0810 0.4857 Total spin-spin coupling tensor J (Hz): 10.0147 -0.3879 0.1120 -0.4307 10.6536 0.1553 -0.0278 0.0824 11.1649 Diagonalized JT*J matrix: J[10,11](DSO) -3.770 -4.639 0.883 iso= -2.508 J[10,11](PSO) 3.786 4.349 -0.807 iso= 2.443 J[10,11](FC) 10.709 10.709 10.709 iso= 10.709 J[10,11](SD) -0.094 0.048 -0.052 iso= -0.032 J[10,11](SD/FC) -0.823 0.363 0.460 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 9.809 10.831 11.194 iso= 10.611 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0766 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4110 0.6820 2.6435 -2.8903 -1.1572 -2.1258 1.7363 0.1656 0.6821 Paramagnetic contribution to J (Hz): -0.1225 -0.8233 -2.3722 2.7307 0.9440 2.0620 -1.4809 -0.2154 -0.7616 Fermi-contact contribution to J (Hz): -0.1881 0.0000 0.0000 0.0000 -0.1881 0.0000 0.0000 0.0000 -0.1881 Spin-dipolar contribution to J (Hz): 0.0009 -0.0121 0.0597 -0.0126 -0.0001 0.0040 -0.0040 0.0302 0.0221 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2464 0.0239 0.0360 0.0239 0.0073 -0.0853 0.0360 -0.0853 0.2390 Total spin-spin coupling tensor J (Hz): -0.1451 -0.1295 0.3669 -0.1483 -0.3941 -0.1451 0.2874 -0.1048 -0.0064 Diagonalized JT*J matrix: J[10,12](DSO) 2.781 -1.092 -1.753 iso= -0.021 J[10,12](PSO) -2.346 0.886 1.520 iso= 0.020 J[10,12](FC) -0.188 -0.188 -0.188 iso= -0.188 J[10,12](SD) 0.026 0.017 -0.020 iso= 0.008 J[10,12](SD/FC) -0.073 0.092 -0.019 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 0.199 -0.286 -0.459 iso= -0.182 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6710 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3673 1.0567 2.3770 -1.2485 0.9035 -0.6031 -2.9995 -0.6337 0.1294 Paramagnetic contribution to J (Hz): -2.7255 -1.0628 -2.3902 1.2228 -1.2173 0.5966 2.9452 0.6188 -0.4530 Fermi-contact contribution to J (Hz): -0.2653 0.0000 0.0000 0.0000 -0.2653 0.0000 0.0000 0.0000 -0.2653 Spin-dipolar contribution to J (Hz): 0.0937 -0.0497 -0.0725 0.0469 -0.0166 0.0102 0.0614 0.0139 0.0489 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3659 0.0222 -0.0193 0.0222 -0.0890 -0.1142 -0.0193 -0.1142 -0.2769 Total spin-spin coupling tensor J (Hz): 0.8360 -0.0337 -0.1049 0.0433 -0.6846 -0.1105 -0.0122 -0.1152 -0.8169 Diagonalized JT*J matrix: J[10,13](DSO) 1.252 2.002 1.147 iso= 1.467 J[10,13](PSO) -1.558 -1.685 -1.153 iso= -1.465 J[10,13](FC) -0.265 -0.265 -0.265 iso= -0.265 J[10,13](SD) -0.011 0.074 0.063 iso= 0.042 J[10,13](SD/FC) -0.034 0.151 -0.116 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.617 0.276 -0.325 iso= -0.222 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8251 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5980 0.7547 1.4859 0.1554 -1.7799 0.2111 1.8611 0.6433 -0.6264 Paramagnetic contribution to J (Hz): 0.6824 -0.7182 -1.3858 -0.1221 1.7163 -0.1850 -1.7992 -0.6262 0.6051 Fermi-contact contribution to J (Hz): 0.0417 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 0.0417 Spin-dipolar contribution to J (Hz): 0.0024 0.0061 0.0119 -0.0030 0.0084 0.0068 -0.0110 -0.0007 0.0037 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1370 -0.0033 0.0414 -0.0033 0.0333 0.0178 0.0414 0.0178 0.1038 Total spin-spin coupling tensor J (Hz): -0.0086 0.0393 0.1534 0.0270 0.0199 0.0507 0.0923 0.0342 0.1280 Diagonalized JT*J matrix: J[10,14](DSO) -1.915 -1.566 0.477 iso= -1.001 J[10,14](PSO) 1.843 1.593 -0.433 iso= 1.001 J[10,14](FC) 0.042 0.042 0.042 iso= 0.042 J[10,14](SD) 0.007 0.002 0.006 iso= 0.005 J[10,14](SD/FC) 0.030 -0.138 0.109 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.006 -0.067 0.201 iso= 0.046 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6590 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7229 0.4480 0.9315 -1.2239 0.3093 -0.5579 -0.4953 -0.0552 0.2454 Paramagnetic contribution to J (Hz): -0.6296 -0.5165 -0.9437 1.1649 -0.3498 0.5551 0.4906 0.0459 -0.3028 Fermi-contact contribution to J (Hz): -0.0048 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 -0.0048 Spin-dipolar contribution to J (Hz): 0.0085 -0.0092 0.0006 0.0031 -0.0007 0.0011 0.0053 0.0025 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0404 -0.0281 0.0228 -0.0281 -0.0137 -0.0134 0.0228 -0.0134 -0.0267 Total spin-spin coupling tensor J (Hz): 0.1375 -0.1057 0.0112 -0.0841 -0.0598 -0.0151 0.0234 -0.0201 -0.0840 Diagonalized JT*J matrix: J[10,16](DSO) 0.337 -0.016 0.956 iso= 0.426 J[10,16](PSO) -0.388 -0.053 -0.841 iso= -0.427 J[10,16](FC) -0.005 -0.005 -0.005 iso= -0.005 J[10,16](SD) 0.001 0.003 0.009 iso= 0.004 J[10,16](SD/FC) -0.026 -0.025 0.051 iso= 0.000 --------------- --------------- --------------- --------------- J[10,16](Total) -0.080 -0.096 0.170 iso= -0.002 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3316 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3686 -1.0473 0.1998 1.8305 1.7670 2.9011 0.3770 0.7737 -1.3312 Paramagnetic contribution to J (Hz): 2.1971 1.2143 -0.1609 -1.6725 -1.4666 -2.7778 -0.3493 -0.6850 1.1808 Fermi-contact contribution to J (Hz): -0.2094 0.0000 0.0000 0.0000 -0.2094 0.0000 0.0000 0.0000 -0.2094 Spin-dipolar contribution to J (Hz): -0.0270 0.0011 0.0174 0.0032 -0.0156 0.0412 0.0071 -0.0276 0.0023 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0127 -0.1620 -0.0265 -0.1620 -0.1399 0.1248 -0.0265 0.1248 0.1525 Total spin-spin coupling tensor J (Hz): -0.4205 0.0062 0.0297 -0.0007 -0.0645 0.2893 0.0084 0.1858 -0.2051 Diagonalized JT*J matrix: J[10,20](DSO) 2.651 -2.152 -2.432 iso= -0.644 J[10,20](PSO) -2.342 1.972 2.281 iso= 0.637 J[10,20](FC) -0.209 -0.209 -0.209 iso= -0.209 J[10,20](SD) -0.006 -0.003 -0.031 iso= -0.013 J[10,20](SD/FC) 0.003 0.026 -0.029 iso= -0.000 --------------- --------------- --------------- --------------- J[10,20](Total) 0.097 -0.366 -0.421 iso= -0.230 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5650 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2997 0.1644 0.8484 1.2017 3.2947 1.8887 -2.2370 -3.1152 0.0799 Paramagnetic contribution to J (Hz): -1.3957 0.2490 -0.9524 -0.7629 -2.8713 -2.0736 2.0927 2.8926 -0.3761 Fermi-contact contribution to J (Hz): -0.2350 0.0000 0.0000 0.0000 -0.2350 0.0000 0.0000 0.0000 -0.2350 Spin-dipolar contribution to J (Hz): 0.0008 0.0838 -0.0653 0.0109 0.0811 -0.0687 0.0506 0.0725 0.0557 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0460 0.2073 -0.1363 0.2073 0.4406 -0.1216 -0.1363 -0.1216 -0.3946 Total spin-spin coupling tensor J (Hz): -0.3763 0.7044 -0.3056 0.6570 0.7100 -0.3752 -0.2300 -0.2718 -0.8701 Diagonalized JT*J matrix: J[10,21](DSO) 1.269 0.183 3.221 iso= 1.558 J[10,21](PSO) -1.597 -0.386 -2.660 iso= -1.548 J[10,21](FC) -0.235 -0.235 -0.235 iso= -0.235 J[10,21](SD) -0.008 0.058 0.088 iso= 0.046 J[10,21](SD/FC) -0.099 -0.292 0.391 iso= -0.000 --------------- --------------- --------------- --------------- J[10,21](Total) -0.670 -0.672 0.805 iso= -0.179 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4607 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0381 -0.9695 -6.4468 0.7339 -1.8772 -2.7274 -0.2102 0.4166 0.4235 Paramagnetic contribution to J (Hz): -0.1018 0.9836 5.7256 -0.8573 1.2630 2.4749 -1.0145 -0.9239 -0.4998 Fermi-contact contribution to J (Hz): 10.5302 0.0000 0.0000 0.0000 10.5302 0.0000 0.0000 0.0000 10.5302 Spin-dipolar contribution to J (Hz): 0.0279 -0.0332 -0.4810 0.1762 -0.1281 -0.1837 0.2854 0.2030 0.0551 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0694 -0.0225 0.2932 -0.0225 0.1501 0.0903 0.2932 0.0903 -0.0807 Total spin-spin coupling tensor J (Hz): 10.4250 -0.0416 -0.9090 0.0303 9.9379 -0.3458 -0.6461 -0.2140 10.4284 Diagonalized JT*J matrix: J[10,22](DSO) -3.576 -1.507 3.668 iso= -0.472 J[10,22](PSO) 2.367 1.024 -2.730 iso= 0.220 J[10,22](FC) 10.530 10.530 10.530 iso= 10.530 J[10,22](SD) -0.025 -0.167 0.146 iso= -0.015 J[10,22](SD/FC) 0.245 0.136 -0.380 iso= -0.000 --------------- --------------- --------------- --------------- J[10,22](Total) 9.541 10.017 11.234 iso= 10.264 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1110 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.7803 -0.6696 -1.2028 -0.4467 -4.9523 1.2523 -0.3789 1.6537 1.7007 Paramagnetic contribution to J (Hz): 5.4334 0.5026 0.6690 0.3127 4.5093 -1.5111 -0.0296 -1.8520 -1.9729 Fermi-contact contribution to J (Hz): 17.7868 0.0000 0.0000 0.0000 17.7868 0.0000 0.0000 0.0000 17.7868 Spin-dipolar contribution to J (Hz): 0.3769 0.2001 -0.0441 0.1993 0.0696 0.0510 -0.0558 0.0428 0.2175 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7918 -0.3793 0.8640 -0.3793 0.3596 0.4414 0.8640 0.4414 0.4322 Total spin-spin coupling tensor J (Hz): 17.0251 -0.3462 0.2861 -0.3139 17.7730 0.2336 0.3997 0.2860 18.1644 Diagonalized JT*J matrix: J[10,23](DSO) -5.310 -5.074 1.353 iso= -3.011 J[10,23](PSO) 5.148 4.770 -1.948 iso= 2.657 J[10,23](FC) 17.787 17.787 17.787 iso= 17.787 J[10,23](SD) 0.467 -0.044 0.241 iso= 0.221 J[10,23](SD/FC) -1.316 0.429 0.887 iso= -0.000 --------------- --------------- --------------- --------------- J[10,23](Total) 16.776 17.867 18.319 iso= 17.654 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5464 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7045 -1.1222 -1.8442 -2.4400 3.2338 5.6753 0.6662 -0.5507 -1.4800 Paramagnetic contribution to J (Hz): 1.5376 0.6990 1.6362 1.9773 -2.7850 -5.3117 -0.8068 0.8706 1.2202 Fermi-contact contribution to J (Hz): 2.6535 0.0000 0.0000 0.0000 2.6535 0.0000 0.0000 0.0000 2.6535 Spin-dipolar contribution to J (Hz): 0.0329 -0.0911 0.0063 -0.0631 0.0911 0.0624 -0.0812 -0.0544 0.0888 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2328 0.2022 0.0668 0.2022 0.3103 0.1707 0.0668 0.1707 -0.0778 Total spin-spin coupling tensor J (Hz): 2.2868 -0.3120 -0.1349 -0.3236 3.5037 0.5967 -0.1549 0.4362 2.4048 Diagonalized JT*J matrix: J[11,12](DSO) -2.272 -2.549 4.871 iso= 0.016 J[11,12](PSO) 1.906 2.179 -4.112 iso= -0.009 J[11,12](FC) 2.654 2.654 2.654 iso= 2.654 J[11,12](SD) 0.044 0.041 0.128 iso= 0.071 J[11,12](SD/FC) -0.146 -0.103 0.249 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 2.186 2.221 3.789 iso= 2.732 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0807 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.8990 -0.7118 -2.0313 -0.9151 -3.3384 3.2555 -1.9920 2.7560 1.3379 Paramagnetic contribution to J (Hz): 4.7405 0.5100 1.6789 0.7126 3.2423 -2.8897 1.6738 -2.3965 -1.0915 Fermi-contact contribution to J (Hz): 12.8329 0.0000 0.0000 0.0000 12.8329 0.0000 0.0000 0.0000 12.8329 Spin-dipolar contribution to J (Hz): 0.0377 0.0266 0.0425 0.0465 0.0220 -0.0270 0.0337 -0.0267 0.0240 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4669 0.5930 0.3025 0.5930 -0.1219 -0.1808 0.3025 -0.1808 0.5886 Total spin-spin coupling tensor J (Hz): 12.2452 0.4178 -0.0074 0.4369 12.6369 0.1579 0.0181 0.1520 13.6920 Diagonalized JT*J matrix: J[11,13](DSO) -3.984 -4.855 1.940 iso= -2.300 J[11,13](PSO) 3.986 4.531 -1.625 iso= 2.297 J[11,13](FC) 12.833 12.833 12.833 iso= 12.833 J[11,13](SD) 0.004 0.060 0.020 iso= 0.028 J[11,13](SD/FC) -0.871 0.321 0.550 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 11.967 12.889 13.718 iso= 12.858 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5975 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7053 -1.1515 -2.9408 -0.2369 1.7021 0.3555 3.1516 -0.7773 0.0838 Paramagnetic contribution to J (Hz): -3.0840 0.9814 2.8983 0.0636 -2.0051 -0.3514 -3.0681 0.7586 -0.4182 Fermi-contact contribution to J (Hz): -0.3089 0.0000 0.0000 0.0000 -0.3089 0.0000 0.0000 0.0000 -0.3089 Spin-dipolar contribution to J (Hz): 0.0637 -0.0012 0.0743 -0.0365 -0.0073 -0.0107 -0.0689 0.0094 0.0394 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6600 -0.2051 0.0287 -0.2051 -0.1867 -0.0486 0.0287 -0.0486 -0.4732 Total spin-spin coupling tensor J (Hz): 1.0360 -0.3764 0.0605 -0.4149 -0.8058 -0.0551 0.0433 -0.0579 -1.0771 Diagonalized JT*J matrix: J[11,14](DSO) 1.564 0.465 3.462 iso= 1.830 J[11,14](PSO) -1.895 -0.699 -2.914 iso= -1.836 J[11,14](FC) -0.309 -0.309 -0.309 iso= -0.309 J[11,14](SD) -0.009 0.040 0.065 iso= 0.032 J[11,14](SD/FC) -0.219 -0.359 0.578 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) -0.868 -0.862 0.882 iso= -0.282 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8928 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5485 -0.6487 -1.9164 0.2076 -1.5498 0.0891 0.1078 0.0032 -1.2541 Paramagnetic contribution to J (Hz): -0.4280 0.6211 1.8724 -0.2314 1.4979 -0.0839 -0.1631 0.0006 1.2020 Fermi-contact contribution to J (Hz): 0.0313 0.0000 0.0000 0.0000 0.0313 0.0000 0.0000 0.0000 0.0313 Spin-dipolar contribution to J (Hz): -0.0058 -0.0095 -0.0035 0.0027 -0.0000 -0.0061 0.0074 -0.0016 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0341 0.0354 0.0190 0.0354 0.0330 -0.0418 0.0190 -0.0418 0.0011 Total spin-spin coupling tensor J (Hz): 0.1118 -0.0016 -0.0285 0.0144 0.0125 -0.0428 -0.0289 -0.0396 -0.0151 Diagonalized JT*J matrix: J[11,15](DSO) -1.539 -1.554 0.837 iso= -0.752 J[11,15](PSO) 1.489 1.492 -0.709 iso= 0.757 J[11,15](FC) 0.031 0.031 0.031 iso= 0.031 J[11,15](SD) 0.006 -0.001 -0.006 iso= -0.000 J[11,15](SD/FC) 0.049 -0.015 -0.034 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) 0.036 -0.046 0.120 iso= 0.036 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7729 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2844 -0.2219 -0.8757 -1.0942 -0.2264 1.6140 -0.5363 0.5094 -0.1640 Paramagnetic contribution to J (Hz): 1.2869 0.1310 0.8163 1.0184 0.2441 -1.5560 0.4744 -0.4339 0.1490 Fermi-contact contribution to J (Hz): 0.0771 0.0000 0.0000 0.0000 0.0771 0.0000 0.0000 0.0000 0.0771 Spin-dipolar contribution to J (Hz): 0.0094 0.0131 0.0047 -0.0135 0.0128 0.0050 -0.0100 0.0058 0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0744 0.0463 -0.0136 0.0463 0.0041 0.0372 -0.0136 0.0372 0.0703 Total spin-spin coupling tensor J (Hz): 0.0146 -0.0314 -0.0683 -0.0430 0.1117 0.1002 -0.0855 0.1185 0.1357 Diagonalized JT*J matrix: J[11,16](DSO) -1.650 -1.259 1.234 iso= -0.558 J[11,16](PSO) 1.591 1.197 -1.109 iso= 0.560 J[11,16](FC) 0.077 0.077 0.077 iso= 0.077 J[11,16](SD) 0.009 0.003 0.014 iso= 0.008 J[11,16](SD/FC) -0.036 -0.007 0.044 iso= 0.000 --------------- --------------- --------------- --------------- J[11,16](Total) -0.009 0.010 0.260 iso= 0.087 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0790 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2668 0.5387 -2.7183 1.3805 -1.8225 -1.2969 -0.2904 0.0803 -1.3293 Paramagnetic contribution to J (Hz): -0.1849 -0.4467 2.6160 -1.2947 1.7198 1.2634 0.2395 -0.0847 1.2481 Fermi-contact contribution to J (Hz): 0.0926 0.0000 0.0000 0.0000 0.0926 0.0000 0.0000 0.0000 0.0926 Spin-dipolar contribution to J (Hz): -0.0280 -0.0458 0.0147 0.0272 -0.0204 0.0038 -0.0160 0.0300 -0.0086 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0989 -0.0328 0.0678 -0.0328 0.0627 0.0010 0.0678 0.0010 0.0361 Total spin-spin coupling tensor J (Hz): 0.0475 0.0133 -0.0198 0.0802 0.0322 -0.0288 0.0010 0.0266 0.0389 Diagonalized JT*J matrix: J[11,18](DSO) -2.150 -2.189 1.454 iso= -0.962 J[11,18](PSO) 2.010 2.082 -1.309 iso= 0.928 J[11,18](FC) 0.093 0.093 0.093 iso= 0.093 J[11,18](SD) -0.025 0.002 -0.034 iso= -0.019 J[11,18](SD/FC) 0.074 0.052 -0.126 iso= -0.000 --------------- --------------- --------------- --------------- J[11,18](Total) 0.002 0.039 0.077 iso= 0.040 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8101 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1495 0.2843 -1.2676 1.4359 -0.7954 -3.4445 -0.6113 -0.5171 -0.3883 Paramagnetic contribution to J (Hz): 2.0451 -0.2277 1.1957 -1.3086 0.8465 3.2943 0.4972 0.3810 0.3590 Fermi-contact contribution to J (Hz): -0.5132 0.0000 0.0000 0.0000 -0.5132 0.0000 0.0000 0.0000 -0.5132 Spin-dipolar contribution to J (Hz): -0.0601 -0.0227 -0.0088 0.0047 -0.0270 0.0192 0.0100 0.0365 -0.0147 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1514 -0.1319 0.0608 -0.1319 0.0008 0.0669 0.0608 0.0669 -0.1521 Total spin-spin coupling tensor J (Hz): -0.5264 -0.0980 -0.0200 0.0001 -0.4884 -0.0641 -0.0433 -0.0327 -0.7093 Diagonalized JT*J matrix: J[11,19](DSO) -1.854 0.155 -1.634 iso= -1.111 J[11,19](PSO) 1.779 -0.045 1.516 iso= 1.084 J[11,19](FC) -0.513 -0.513 -0.513 iso= -0.513 J[11,19](SD) -0.033 -0.063 -0.006 iso= -0.034 J[11,19](SD/FC) 0.167 -0.076 -0.091 iso= 0.000 --------------- --------------- --------------- --------------- J[11,19](Total) -0.453 -0.543 -0.728 iso= -0.575 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4272 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5657 -1.7257 3.6874 -0.9954 1.0662 -6.3525 0.3778 0.2351 0.8424 Paramagnetic contribution to J (Hz): 0.2137 1.4307 -3.4484 0.7389 -0.7780 5.6941 -0.1664 -0.7912 -0.7378 Fermi-contact contribution to J (Hz): 5.2574 0.0000 0.0000 0.0000 5.2574 0.0000 0.0000 0.0000 5.2574 Spin-dipolar contribution to J (Hz): 0.0305 -0.0118 0.0396 -0.1131 0.1737 -0.0151 -0.0842 -0.0595 0.1928 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0409 -0.2436 0.3086 -0.2436 -0.0583 -0.2366 0.3086 -0.2366 0.0172 Total spin-spin coupling tensor J (Hz): 4.9769 -0.5504 0.5871 -0.6133 5.6611 -0.9101 0.4358 -0.8522 5.5720 Diagonalized JT*J matrix: J[11,20](DSO) -1.356 -2.333 5.031 iso= 0.448 J[11,20](PSO) 0.924 1.917 -4.143 iso= -0.434 J[11,20](FC) 5.257 5.257 5.257 iso= 5.257 J[11,20](SD) 0.013 0.170 0.213 iso= 0.132 J[11,20](SD/FC) -0.195 -0.270 0.464 iso= -0.000 --------------- --------------- --------------- --------------- J[11,20](Total) 4.644 4.743 6.823 iso= 5.403 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.8969 -0.5293 1.7289 -0.2349 -5.0012 -1.5252 0.2826 -0.6571 2.9049 Paramagnetic contribution to J (Hz): 4.5647 0.4833 -1.6778 0.1942 4.7788 1.2017 -0.1988 0.3786 -2.3765 Fermi-contact contribution to J (Hz): 11.0885 0.0000 0.0000 0.0000 11.0885 0.0000 0.0000 0.0000 11.0885 Spin-dipolar contribution to J (Hz): 0.0595 0.0039 -0.0148 0.0270 0.0192 0.0387 0.0134 0.0446 -0.0179 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2157 -0.0179 0.1581 -0.0179 -0.4214 0.7075 0.1581 0.7075 0.2055 Total spin-spin coupling tensor J (Hz): 11.0314 -0.0601 0.1944 -0.0316 10.4639 0.4227 0.2553 0.4736 11.8045 Diagonalized JT*J matrix: J[11,21](DSO) -3.835 -4.931 1.773 iso= -2.331 J[11,21](PSO) 3.834 4.602 -1.470 iso= 2.322 J[11,21](FC) 11.089 11.089 11.089 iso= 11.089 J[11,21](SD) -0.003 0.052 0.011 iso= 0.020 J[11,21](SD/FC) -0.775 0.193 0.581 iso= -0.000 --------------- --------------- --------------- --------------- J[11,21](Total) 10.311 11.005 11.984 iso= 11.100 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7368 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0442 1.8107 2.3152 1.3522 -1.5689 1.1125 0.3499 0.1313 -2.6541 Paramagnetic contribution to J (Hz): 0.1689 -1.6764 -2.3032 -1.2295 1.4801 -1.1305 -0.3937 -0.1809 2.4101 Fermi-contact contribution to J (Hz): 0.0060 0.0000 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 0.0060 Spin-dipolar contribution to J (Hz): 0.0013 -0.0231 -0.0767 0.0128 0.0027 -0.0361 0.0521 0.0288 0.0197 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1743 -0.2583 -0.0321 -0.2583 0.1882 -0.1010 -0.0321 -0.1010 -0.0138 Total spin-spin coupling tensor J (Hz): -0.0423 -0.1471 -0.0969 -0.1228 0.1080 -0.1552 -0.0238 -0.1218 -0.2322 Diagonalized JT*J matrix: J[11,22](DSO) -0.793 -2.517 -0.957 iso= -1.422 J[11,22](PSO) 0.929 2.374 0.756 iso= 1.353 J[11,22](FC) 0.006 0.006 0.006 iso= 0.006 J[11,22](SD) 0.011 0.006 0.007 iso= 0.008 J[11,22](SD/FC) -0.207 0.338 -0.131 iso= 0.000 --------------- --------------- --------------- --------------- J[11,22](Total) -0.055 0.207 -0.319 iso= -0.056 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4437 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2382 1.1839 2.1975 -0.2102 1.9837 0.6422 -3.1598 -1.9328 0.3147 Paramagnetic contribution to J (Hz): -2.6600 -0.8123 -2.5401 0.5880 -2.2374 -0.8195 2.8157 1.7544 -0.7414 Fermi-contact contribution to J (Hz): -0.4761 0.0000 0.0000 0.0000 -0.4761 0.0000 0.0000 0.0000 -0.4761 Spin-dipolar contribution to J (Hz): 0.1002 0.0312 -0.0839 0.0634 0.0182 -0.0089 0.0355 0.0515 0.1073 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5341 0.2283 -0.2995 0.2283 -0.0849 -0.2263 -0.2995 -0.2263 -0.4492 Total spin-spin coupling tensor J (Hz): 0.7364 0.6312 -0.7260 0.6695 -0.7964 -0.4125 -0.6081 -0.3532 -1.2448 Diagonalized JT*J matrix: J[11,23](DSO) 1.925 3.495 0.117 iso= 1.846 J[11,23](PSO) -2.312 -2.715 -0.612 iso= -1.880 J[11,23](FC) -0.476 -0.476 -0.476 iso= -0.476 J[11,23](SD) -0.011 0.124 0.112 iso= 0.075 J[11,23](SD/FC) -0.130 0.659 -0.530 iso= -0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -1.003 1.087 -1.389 iso= -0.435 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7839 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5549 0.1987 0.0377 0.1883 -4.8375 -0.6826 -1.0501 -11.5188 6.5011 Paramagnetic contribution to J (Hz): 4.2335 -0.0699 -0.1124 -0.0561 4.8702 -0.1689 0.8710 9.9271 -4.2980 Fermi-contact contribution to J (Hz): -13.0645 0.0000 0.0000 0.0000 -13.0645 0.0000 0.0000 0.0000 -13.0645 Spin-dipolar contribution to J (Hz): -0.2753 0.0953 0.0428 0.0932 0.8282 0.5646 -0.0450 -0.4059 0.6991 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 4.1556 -0.5948 -0.0254 -0.5948 -2.5967 -0.5896 -0.0254 -0.5896 -1.5585 Total spin-spin coupling tensor J (Hz): -10.5055 -0.3709 -0.0573 -0.3694 -14.8003 -0.8766 -0.2495 -2.5872 -11.7208 Diagonalized JT*J matrix: J[12,13](DSO) -5.581 9.168 -7.478 iso= -1.297 J[12,13](PSO) 4.248 -6.414 6.972 iso= 1.602 J[12,13](FC) -13.064 -13.064 -13.064 iso= -13.064 J[12,13](SD) -0.283 0.663 0.872 iso= 0.417 J[12,13](SD/FC) 4.206 -1.300 -2.906 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) -10.474 -10.948 -15.604 iso= -12.342 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4422 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1994 3.6470 -0.6036 1.3258 1.9498 -0.3727 3.3061 5.4410 -0.8988 Paramagnetic contribution to J (Hz): -0.1094 -3.0541 0.8763 -0.7941 -1.7758 0.6550 -2.9493 -5.0993 0.6606 Fermi-contact contribution to J (Hz): 4.7177 0.0000 0.0000 0.0000 4.7177 0.0000 0.0000 0.0000 4.7177 Spin-dipolar contribution to J (Hz): 0.1123 0.0691 0.1018 0.1158 0.1268 -0.0729 0.0059 0.0279 0.1541 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2516 0.2695 0.1163 0.2695 0.3821 0.3052 0.1163 0.3052 -0.1306 Total spin-spin coupling tensor J (Hz): 4.6684 0.9316 0.4909 0.9170 5.4006 0.5145 0.4790 0.6748 4.5029 Diagonalized JT*J matrix: J[12,14](DSO) -1.429 -2.369 5.048 iso= 0.417 J[12,14](PSO) 1.009 1.966 -4.200 iso= -0.408 J[12,14](FC) 4.718 4.718 4.718 iso= 4.718 J[12,14](SD) 0.017 0.167 0.209 iso= 0.131 J[12,14](SD/FC) -0.298 -0.273 0.571 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 4.017 4.209 6.346 iso= 4.857 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8958 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3778 2.8703 -1.2680 1.2094 -2.0076 -0.4474 0.3687 -0.0122 -2.4456 Paramagnetic contribution to J (Hz): -0.2399 -2.7916 1.2251 -1.0758 1.8634 0.4202 -0.3533 0.0287 2.3295 Fermi-contact contribution to J (Hz): -0.5382 0.0000 0.0000 0.0000 -0.5382 0.0000 0.0000 0.0000 -0.5382 Spin-dipolar contribution to J (Hz): -0.0579 0.0032 0.0066 -0.0139 -0.0256 -0.0119 0.0255 -0.0235 -0.0039 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1930 -0.1018 0.0496 -0.1018 0.0237 0.0907 0.0496 0.0907 0.1694 Total spin-spin coupling tensor J (Hz): -0.6513 -0.0198 0.0133 0.0179 -0.6843 0.0517 0.0905 0.0837 -0.4888 Diagonalized JT*J matrix: J[12,15](DSO) -2.358 -1.326 -0.392 iso= -1.358 J[12,15](PSO) 2.255 1.350 0.348 iso= 1.318 J[12,15](FC) -0.538 -0.538 -0.538 iso= -0.538 J[12,15](SD) -0.011 -0.053 -0.023 iso= -0.029 J[12,15](SD/FC) 0.197 -0.091 -0.105 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.456 -0.658 -0.711 iso= -0.608 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4999 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3797 1.7586 -0.6926 -2.1224 0.6355 1.9625 -1.5366 -1.0161 3.7792 Paramagnetic contribution to J (Hz): -1.1939 -2.0399 0.2084 1.7652 -0.8735 -1.7043 1.0559 1.2483 -3.7750 Fermi-contact contribution to J (Hz): -0.1015 0.0000 0.0000 0.0000 -0.1015 0.0000 0.0000 0.0000 -0.1015 Spin-dipolar contribution to J (Hz): 0.0020 -0.0655 -0.0692 0.0659 0.0217 -0.0158 -0.0461 0.0751 0.0287 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0668 -0.0510 -0.3984 -0.0510 -0.3113 0.1969 -0.3984 0.1969 0.3781 Total spin-spin coupling tensor J (Hz): 0.0195 -0.3978 -0.9517 -0.3423 -0.6292 0.4392 -0.9251 0.5042 0.3095 Diagonalized JT*J matrix: J[12,16](DSO) 0.932 1.077 3.785 iso= 1.931 J[12,16](PSO) -1.316 -1.453 -3.074 iso= -1.947 J[12,16](FC) -0.102 -0.102 -0.102 iso= -0.102 J[12,16](SD) -0.014 -0.017 0.083 iso= 0.017 J[12,16](SD/FC) -0.265 -0.327 0.592 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.763 -0.821 1.284 iso= -0.100 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0419 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5895 1.0094 -1.4459 -1.2071 -2.1483 0.6583 -0.8694 -0.4232 -0.9866 Paramagnetic contribution to J (Hz): -0.4646 -1.0643 1.3358 1.1032 2.0330 -0.6294 0.7603 0.4426 0.9264 Fermi-contact contribution to J (Hz): 0.0544 0.0000 0.0000 0.0000 0.0544 0.0000 0.0000 0.0000 0.0544 Spin-dipolar contribution to J (Hz): -0.0436 -0.0284 -0.0089 0.0199 -0.0161 -0.0180 0.0193 -0.0047 -0.0085 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0978 0.0709 0.1319 0.0709 0.0508 -0.0238 0.1319 -0.0238 0.0470 Total spin-spin coupling tensor J (Hz): 0.0379 -0.0125 0.0129 -0.0130 -0.0262 -0.0129 0.0420 -0.0092 0.0327 Diagonalized JT*J matrix: J[12,17](DSO) 0.370 -2.016 -0.899 iso= -0.848 J[12,17](PSO) -0.310 1.917 0.888 iso= 0.832 J[12,17](FC) 0.054 0.054 0.054 iso= 0.054 J[12,17](SD) -0.021 -0.021 -0.026 iso= -0.023 J[12,17](SD/FC) -0.086 0.038 0.048 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) 0.008 -0.028 0.064 iso= 0.015 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3861 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0229 2.7565 -0.8081 1.3160 -0.3256 -0.8646 -0.1483 -0.3182 -2.6575 Paramagnetic contribution to J (Hz): 2.0156 -2.5956 0.7767 -1.1673 0.4267 0.8311 0.1128 0.2892 2.5708 Fermi-contact contribution to J (Hz): 1.6169 0.0000 0.0000 0.0000 1.6169 0.0000 0.0000 0.0000 1.6169 Spin-dipolar contribution to J (Hz): -0.0036 0.0050 -0.0169 -0.0276 -0.0143 0.0023 0.0117 0.0087 0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0825 -0.2036 -0.0345 -0.2036 -0.1413 0.0998 -0.0345 0.0998 0.2238 Total spin-spin coupling tensor J (Hz): 1.5235 -0.0377 -0.0829 -0.0825 1.5624 0.0686 -0.0583 0.0794 1.7641 Diagonalized JT*J matrix: J[12,18](DSO) 0.262 -2.426 -2.842 iso= -1.669 J[12,18](PSO) -0.101 2.362 2.752 iso= 1.671 J[12,18](FC) 1.617 1.617 1.617 iso= 1.617 J[12,18](SD) -0.017 -0.004 0.013 iso= -0.003 J[12,18](SD/FC) -0.282 0.008 0.275 iso= 0.000 --------------- --------------- --------------- --------------- J[12,18](Total) 1.479 1.557 1.814 iso= 1.617 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3374 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6465 -2.2060 0.7248 -0.9483 0.5185 -1.0094 0.0093 0.1063 -2.7351 Paramagnetic contribution to J (Hz): 2.5861 2.0758 -0.6970 0.8027 -0.3414 0.9737 0.0323 -0.1610 2.6404 Fermi-contact contribution to J (Hz): 1.7768 0.0000 0.0000 0.0000 1.7768 0.0000 0.0000 0.0000 1.7768 Spin-dipolar contribution to J (Hz): 0.0255 -0.0073 0.0003 0.0257 0.0135 -0.0156 -0.0043 0.0148 0.0153 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0212 0.1109 0.1265 0.1109 -0.1950 0.1430 0.1265 0.1430 0.1738 Total spin-spin coupling tensor J (Hz): 1.7631 -0.0266 0.1547 -0.0090 1.7724 0.0918 0.1638 0.1032 1.8711 Diagonalized JT*J matrix: J[12,20](DSO) -3.074 1.029 -2.817 iso= -1.621 J[12,20](PSO) 2.961 -0.796 2.720 iso= 1.628 J[12,20](FC) 1.777 1.777 1.777 iso= 1.777 J[12,20](SD) 0.027 0.009 0.019 iso= 0.018 J[12,20](SD/FC) -0.076 -0.232 0.308 iso= 0.000 --------------- --------------- --------------- --------------- J[12,20](Total) 1.614 1.786 2.007 iso= 1.802 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8771 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5342 -1.7989 0.8684 -0.3589 -0.4289 -0.9442 0.9016 -3.1978 -0.8681 Paramagnetic contribution to J (Hz): 2.4373 1.6778 -0.7879 0.2225 0.5294 0.7469 -0.8150 3.0395 0.8394 Fermi-contact contribution to J (Hz): -0.5319 0.0000 0.0000 0.0000 -0.5319 0.0000 0.0000 0.0000 -0.5319 Spin-dipolar contribution to J (Hz): 0.0055 0.0046 0.0030 0.0338 -0.0003 0.0070 0.0024 0.0005 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1006 0.1034 -0.1124 0.1034 -0.0439 0.0949 -0.1124 0.0949 -0.0567 Total spin-spin coupling tensor J (Hz): -0.5227 -0.0132 -0.0288 0.0008 -0.4757 -0.0954 -0.0234 -0.0628 -0.6261 Diagonalized JT*J matrix: J[12,21](DSO) 0.833 -2.544 -2.120 iso= -1.277 J[12,21](PSO) -0.642 2.451 1.997 iso= 1.269 J[12,21](FC) -0.532 -0.532 -0.532 iso= -0.532 J[12,21](SD) -0.002 0.000 -0.001 iso= -0.001 J[12,21](SD/FC) -0.098 0.107 -0.008 iso= 0.000 --------------- --------------- --------------- --------------- J[12,21](Total) -0.442 -0.518 -0.665 iso= -0.542 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9482 -1.7442 0.4707 0.7859 -1.3338 0.0080 0.0575 0.2049 -1.0537 Paramagnetic contribution to J (Hz): -0.7960 1.7158 -0.5072 -0.7759 1.2559 0.0154 -0.0726 -0.1932 0.9718 Fermi-contact contribution to J (Hz): 0.2388 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 0.0000 0.2388 Spin-dipolar contribution to J (Hz): 0.0084 -0.0088 -0.0165 -0.0232 -0.0085 -0.0087 -0.0182 0.0043 0.0578 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0009 0.0156 0.0821 0.0156 0.0093 -0.0188 0.0821 -0.0188 -0.0104 Total spin-spin coupling tensor J (Hz): 0.4003 -0.0216 0.0292 0.0024 0.1616 -0.0041 0.0490 -0.0028 0.2042 Diagonalized JT*J matrix: J[12,22](DSO) -1.369 -1.096 1.025 iso= -0.480 J[12,22](PSO) 1.292 1.028 -0.889 iso= 0.477 J[12,22](FC) 0.239 0.239 0.239 iso= 0.239 J[12,22](SD) -0.010 0.062 0.006 iso= 0.019 J[12,22](SD/FC) 0.010 -0.037 0.027 iso= -0.000 --------------- --------------- --------------- --------------- J[12,22](Total) 0.161 0.197 0.408 iso= 0.255 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8018 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3045 -1.7457 0.4689 -0.4980 0.0542 0.0645 -1.9097 1.6041 -0.1777 Paramagnetic contribution to J (Hz): -0.1741 1.6443 -0.5997 0.4230 -0.1397 0.0188 1.7791 -1.5506 0.1158 Fermi-contact contribution to J (Hz): 0.1225 0.0000 0.0000 0.0000 0.1225 0.0000 0.0000 0.0000 0.1225 Spin-dipolar contribution to J (Hz): 0.0213 -0.0016 0.0170 0.0039 0.0034 -0.0363 -0.0445 -0.0181 -0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0515 -0.0932 -0.0016 -0.0932 0.0639 0.0453 -0.0016 0.0453 -0.0126 Total spin-spin coupling tensor J (Hz): 0.2228 -0.1962 -0.1153 -0.1644 0.1043 0.0923 -0.1768 0.0807 0.0375 Diagonalized JT*J matrix: J[12,23](DSO) -0.907 -0.715 1.803 iso= 0.060 J[12,23](PSO) 0.780 0.614 -1.592 iso= -0.066 J[12,23](FC) 0.123 0.123 0.123 iso= 0.123 J[12,23](SD) 0.023 -0.017 0.008 iso= 0.005 J[12,23](SD/FC) -0.036 -0.047 0.083 iso= -0.000 --------------- --------------- --------------- --------------- J[12,23](Total) -0.019 -0.042 0.425 iso= 0.122 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0775 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.3058 1.2137 2.8301 0.5297 -4.1751 1.3743 2.8061 2.5786 1.5677 Paramagnetic contribution to J (Hz): 4.2363 -1.0442 -2.4312 -0.3593 3.9566 -1.1392 -2.3800 -2.3566 -1.2905 Fermi-contact contribution to J (Hz): 10.7855 0.0000 0.0000 0.0000 10.7855 0.0000 0.0000 0.0000 10.7855 Spin-dipolar contribution to J (Hz): 0.0188 -0.0222 -0.0477 -0.0430 0.0388 -0.0035 -0.0385 -0.0277 0.0119 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6703 -0.3563 -0.3196 -0.3563 -0.0417 -0.1397 -0.3196 -0.1397 0.7116 Total spin-spin coupling tensor J (Hz): 10.0644 -0.2090 0.0316 -0.2290 10.5641 0.0918 0.0680 0.0545 11.7861 Diagonalized JT*J matrix: J[13,14](DSO) -3.972 -4.834 1.893 iso= -2.304 J[13,14](PSO) 3.959 4.517 -1.573 iso= 2.301 J[13,14](FC) 10.785 10.785 10.785 iso= 10.785 J[13,14](SD) 0.003 0.058 0.008 iso= 0.023 J[13,14](SD/FC) -0.797 0.118 0.678 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 9.979 10.644 11.791 iso= 10.805 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7872 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5525 1.2793 2.8797 1.1770 -2.5898 0.4323 0.7269 0.0527 -1.9131 Paramagnetic contribution to J (Hz): -0.4061 -1.2409 -2.7838 -1.0716 2.4494 -0.4286 -0.6417 -0.0789 1.7810 Fermi-contact contribution to J (Hz): -0.4550 0.0000 0.0000 0.0000 -0.4550 0.0000 0.0000 0.0000 -0.4550 Spin-dipolar contribution to J (Hz): -0.0670 0.0169 0.0072 -0.0017 -0.0213 -0.0257 -0.0244 -0.0132 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2081 -0.0238 -0.1058 -0.0238 0.1976 -0.0753 -0.1058 -0.0753 0.0106 Total spin-spin coupling tensor J (Hz): -0.5837 0.0315 -0.0028 0.0799 -0.4191 -0.0973 -0.0450 -0.1147 -0.5823 Diagonalized JT*J matrix: J[13,15](DSO) -2.369 0.571 -2.152 iso= -1.317 J[13,15](PSO) 2.263 -0.433 1.994 iso= 1.275 J[13,15](FC) -0.455 -0.455 -0.455 iso= -0.455 J[13,15](SD) -0.001 -0.068 -0.025 iso= -0.031 J[13,15](SD/FC) 0.211 -0.213 0.003 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -0.351 -0.599 -0.635 iso= -0.528 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3188 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.9496 0.6783 1.8787 -2.7798 3.5675 -2.6532 -0.8279 0.0306 2.0316 Paramagnetic contribution to J (Hz): -1.6632 -1.3654 -1.8520 2.0388 -3.3939 2.6486 0.7798 -0.0080 -2.5043 Fermi-contact contribution to J (Hz): -0.2707 0.0000 0.0000 0.0000 -0.2707 0.0000 0.0000 0.0000 -0.2707 Spin-dipolar contribution to J (Hz): -0.0094 -0.1378 -0.0359 0.0259 0.0611 0.0434 0.1010 -0.0614 -0.0434 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0422 -0.5967 0.2176 -0.5967 0.4570 -0.2836 0.2176 -0.2836 -0.4149 Total spin-spin coupling tensor J (Hz): -0.0360 -1.4216 0.2084 -1.3118 0.4209 -0.2448 0.2705 -0.3223 -1.2017 Diagonalized JT*J matrix: J[13,16](DSO) 1.417 2.079 4.053 iso= 2.516 J[13,16](PSO) -1.823 -2.549 -3.190 iso= -2.520 J[13,16](FC) -0.271 -0.271 -0.271 iso= -0.271 J[13,16](SD) -0.035 -0.049 0.091 iso= 0.003 J[13,16](SD/FC) -0.433 -0.423 0.857 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -1.144 -1.213 1.540 iso= -0.272 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8614 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9392 -0.3399 1.5161 -1.4432 -1.4273 -0.8985 -0.7167 0.0376 -1.7811 Paramagnetic contribution to J (Hz): -0.7715 0.2085 -1.5127 1.2864 1.3447 0.8807 0.6758 -0.0452 1.6497 Fermi-contact contribution to J (Hz): 0.0019 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0019 Spin-dipolar contribution to J (Hz): -0.0551 -0.0271 -0.0178 0.0314 -0.0217 -0.0053 0.0053 -0.0156 -0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1206 0.1635 -0.0104 0.1635 0.0325 -0.0259 -0.0104 -0.0259 0.0880 Total spin-spin coupling tensor J (Hz): -0.0060 0.0050 -0.0247 0.0381 -0.0700 -0.0489 -0.0459 -0.0490 -0.0433 Diagonalized JT*J matrix: J[13,17](DSO) -1.438 1.132 -1.964 iso= -0.756 J[13,17](PSO) 1.321 -0.954 1.855 iso= 0.741 J[13,17](FC) 0.002 0.002 0.002 iso= 0.002 J[13,17](SD) 0.001 -0.056 -0.024 iso= -0.026 J[13,17](SD/FC) 0.120 -0.144 0.024 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.007 -0.019 -0.107 iso= -0.040 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8095 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0057 2.6811 1.9722 1.5517 -0.4187 2.0442 0.0028 0.0934 -2.0266 Paramagnetic contribution to J (Hz): 1.0148 -2.4743 -1.9299 -1.4109 0.4662 -1.9794 0.0328 -0.0246 1.9015 Fermi-contact contribution to J (Hz): -0.4355 0.0000 0.0000 0.0000 -0.4355 0.0000 0.0000 0.0000 -0.4355 Spin-dipolar contribution to J (Hz): -0.0297 -0.0005 -0.0174 -0.0117 -0.0593 0.0273 -0.0209 -0.0053 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0628 -0.1987 -0.0351 -0.1987 -0.0263 -0.0829 -0.0351 -0.0829 -0.0364 Total spin-spin coupling tensor J (Hz): -0.3933 0.0077 -0.0101 -0.0695 -0.4735 0.0092 -0.0204 -0.0194 -0.5972 Diagonalized JT*J matrix: J[13,18](DSO) -2.411 0.613 -1.653 iso= -1.150 J[13,18](PSO) 2.307 -0.473 1.549 iso= 1.127 J[13,18](FC) -0.436 -0.436 -0.436 iso= -0.436 J[13,18](SD) -0.027 -0.060 -0.002 iso= -0.030 J[13,18](SD/FC) 0.184 -0.128 -0.056 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.382 -0.483 -0.599 iso= -0.488 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0764 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2855 0.4051 0.1658 0.3384 1.4558 1.9739 -0.0986 -0.8576 -2.1897 Paramagnetic contribution to J (Hz): 2.1452 -0.3979 -0.1621 -0.3126 -1.3103 -1.9555 0.0890 0.8267 2.0816 Fermi-contact contribution to J (Hz): 0.1677 0.0000 0.0000 0.0000 0.1677 0.0000 0.0000 0.0000 0.1677 Spin-dipolar contribution to J (Hz): -0.0194 0.0326 -0.0049 -0.0525 -0.0297 0.0061 -0.0150 0.0067 -0.0007 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0693 0.0224 0.0125 0.0224 -0.1310 -0.0055 0.0125 -0.0055 0.0616 Total spin-spin coupling tensor J (Hz): 0.0773 0.0622 0.0113 -0.0043 0.1524 0.0191 -0.0121 -0.0296 0.1204 Diagonalized JT*J matrix: J[13,19](DSO) -2.296 -2.173 1.449 iso= -1.006 J[13,19](PSO) 2.160 2.065 -1.308 iso= 0.972 J[13,19](FC) 0.168 0.168 0.168 iso= 0.168 J[13,19](SD) -0.017 0.001 -0.033 iso= -0.017 J[13,19](SD/FC) 0.055 0.060 -0.115 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) 0.069 0.120 0.161 iso= 0.117 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7988 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0779 -2.3193 -1.4809 -1.4001 0.0949 2.3782 -0.2711 0.7690 -2.2972 Paramagnetic contribution to J (Hz): 2.0332 2.1182 1.4352 1.1979 0.1042 -2.2846 0.2203 -0.6615 2.1626 Fermi-contact contribution to J (Hz): -0.0701 0.0000 0.0000 0.0000 -0.0701 0.0000 0.0000 0.0000 -0.0701 Spin-dipolar contribution to J (Hz): 0.0142 -0.0034 0.0017 0.0373 -0.0238 -0.0098 0.0075 -0.0041 0.0029 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1574 0.1761 0.0673 0.1761 -0.1587 -0.0720 0.0673 -0.0720 0.0014 Total spin-spin coupling tensor J (Hz): 0.0568 -0.0284 0.0234 0.0112 -0.0534 0.0118 0.0239 0.0313 -0.2004 Diagonalized JT*J matrix: J[13,20](DSO) -2.485 0.927 -2.722 iso= -1.427 J[13,20](PSO) 2.390 -0.654 2.564 iso= 1.433 J[13,20](FC) -0.070 -0.070 -0.070 iso= -0.070 J[13,20](SD) 0.009 -0.020 0.004 iso= -0.002 J[13,20](SD/FC) 0.148 -0.167 0.019 iso= 0.000 --------------- --------------- --------------- --------------- J[13,20](Total) -0.008 0.016 -0.205 iso= -0.066 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7026 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7201 -2.1692 -1.3835 -0.7873 2.6852 1.8754 1.6056 -3.1389 -0.1275 Paramagnetic contribution to J (Hz): -1.7645 1.7493 1.4442 0.3979 -2.3723 -1.9658 -1.4987 2.9676 -0.1512 Fermi-contact contribution to J (Hz): -0.3119 0.0000 0.0000 0.0000 -0.3119 0.0000 0.0000 0.0000 -0.3119 Spin-dipolar contribution to J (Hz): 0.0188 -0.0317 0.0490 -0.0430 0.0491 -0.0410 -0.0079 0.0495 0.0324 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1043 -0.3082 0.0332 -0.3082 0.2218 -0.1380 0.0332 -0.1380 -0.3260 Total spin-spin coupling tensor J (Hz): -0.2332 -0.7598 0.1429 -0.7406 0.2719 -0.2694 0.1322 -0.2598 -0.8841 Diagonalized JT*J matrix: J[13,21](DSO) 0.766 3.799 -0.287 iso= 1.426 J[13,21](PSO) -1.069 -3.201 -0.017 iso= -1.429 J[13,21](FC) -0.312 -0.312 -0.312 iso= -0.312 J[13,21](SD) -0.012 0.074 0.038 iso= 0.033 J[13,21](SD/FC) -0.115 0.476 -0.361 iso= 0.000 --------------- --------------- --------------- --------------- J[13,21](Total) -0.742 0.836 -0.939 iso= -0.282 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7749 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2401 -0.5883 -1.8749 0.6814 -1.4622 -0.5325 -0.1362 0.1502 -0.9103 Paramagnetic contribution to J (Hz): -0.1322 0.6103 1.8063 -0.6756 1.3937 0.5232 0.0815 -0.1509 0.8830 Fermi-contact contribution to J (Hz): 0.0594 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 0.0000 0.0594 Spin-dipolar contribution to J (Hz): -0.0190 0.0062 0.0389 -0.0069 -0.0170 -0.0202 0.0038 -0.0102 -0.0252 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0208 0.0125 0.0076 0.0125 0.0213 -0.0213 0.0076 -0.0213 -0.0006 Total spin-spin coupling tensor J (Hz): 0.1275 0.0406 -0.0221 0.0115 -0.0048 -0.0508 -0.0433 -0.0321 0.0064 Diagonalized JT*J matrix: J[13,22](DSO) -1.319 -1.248 0.434 iso= -0.711 J[13,22](PSO) 1.259 1.204 -0.319 iso= 0.715 J[13,22](FC) 0.059 0.059 0.059 iso= 0.059 J[13,22](SD) -0.009 -0.027 -0.025 iso= -0.020 J[13,22](SD/FC) 0.015 -0.008 -0.008 iso= -0.000 --------------- --------------- --------------- --------------- J[13,22](Total) 0.007 -0.019 0.142 iso= 0.043 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6112 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3561 -0.6843 -1.5147 -0.2249 -1.8381 0.2198 -1.5058 0.6586 0.1463 Paramagnetic contribution to J (Hz): 1.4005 0.6653 1.3998 0.2077 1.7594 -0.2023 1.4018 -0.6361 -0.1098 Fermi-contact contribution to J (Hz): 0.0985 0.0000 0.0000 0.0000 0.0985 0.0000 0.0000 0.0000 0.0985 Spin-dipolar contribution to J (Hz): -0.0333 -0.0155 -0.0104 0.0229 0.0027 0.0084 0.0362 0.0083 -0.0002 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1719 -0.0447 0.0216 -0.0447 0.0489 0.0212 0.0216 0.0212 0.1229 Total spin-spin coupling tensor J (Hz): -0.0622 -0.0793 -0.1037 -0.0390 0.0714 0.0471 -0.0462 0.0520 0.2577 Diagonalized JT*J matrix: J[13,23](DSO) -1.829 -1.688 0.469 iso= -1.016 J[13,23](PSO) 1.771 1.692 -0.413 iso= 1.017 J[13,23](FC) 0.099 0.099 0.099 iso= 0.099 J[13,23](SD) -0.013 -0.021 0.003 iso= -0.010 J[13,23](SD/FC) 0.016 -0.141 0.125 iso= -0.000 --------------- --------------- --------------- --------------- J[13,23](Total) 0.045 -0.060 0.282 iso= 0.089 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.6520 -1.0592 -6.8218 0.9542 -1.9653 -0.4909 -0.2115 -0.0726 -0.2407 Paramagnetic contribution to J (Hz): -1.1586 0.9174 6.2588 -1.0721 1.6078 0.6236 -0.3208 0.1611 0.1949 Fermi-contact contribution to J (Hz): 3.6127 0.0000 0.0000 0.0000 3.6127 0.0000 0.0000 0.0000 3.6127 Spin-dipolar contribution to J (Hz): 0.1713 -0.0573 -0.0893 0.0153 0.0137 0.0006 0.0496 0.1471 0.1317 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3494 0.5790 -0.1990 0.5790 -0.1912 -0.4603 -0.1990 -0.4603 -0.1581 Total spin-spin coupling tensor J (Hz): 4.6267 0.3800 -0.8514 0.4764 3.0777 -0.3271 -0.6818 -0.2247 3.5404 Diagonalized JT*J matrix: J[14,15](DSO) -1.733 -2.699 3.878 iso= -0.185 J[14,15](PSO) 1.527 2.302 -3.186 iso= 0.215 J[14,15](FC) 3.613 3.613 3.613 iso= 3.613 J[14,15](SD) 0.073 0.098 0.146 iso= 0.106 J[14,15](SD/FC) -0.537 -0.159 0.696 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 2.943 3.155 5.147 iso= 3.748 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5508 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7862 0.8023 0.5244 -0.0780 -0.5213 3.6561 -0.0384 0.8821 0.3982 Paramagnetic contribution to J (Hz): 2.5930 -0.8374 -0.5645 0.0799 0.6238 -3.4276 0.0664 -0.6436 -0.3630 Fermi-contact contribution to J (Hz): -2.9043 0.0000 0.0000 0.0000 -2.9043 0.0000 0.0000 0.0000 -2.9043 Spin-dipolar contribution to J (Hz): -0.0423 0.0249 0.0037 -0.0352 -0.0125 0.0236 0.0285 -0.0737 -0.0144 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3016 -0.4371 -0.2031 -0.4371 0.1389 0.2702 -0.2031 0.2702 0.1626 Total spin-spin coupling tensor J (Hz): -3.4414 -0.4473 -0.2395 -0.4704 -2.6754 0.5223 -0.1466 0.4350 -2.7209 Diagonalized JT*J matrix: J[14,16](DSO) 1.296 -2.053 -2.152 iso= -0.970 J[14,16](PSO) -1.034 1.892 1.996 iso= 0.951 J[14,16](FC) -2.904 -2.904 -2.904 iso= -2.904 J[14,16](SD) -0.042 0.014 -0.041 iso= -0.023 J[14,16](SD/FC) 0.626 -0.071 -0.556 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -2.059 -3.121 -3.657 iso= -2.946 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0975 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7566 -1.1479 -2.4037 -0.5971 -1.5482 2.2085 -0.4247 0.6003 -0.8444 Paramagnetic contribution to J (Hz): 1.7348 1.0350 2.3001 0.5494 1.5573 -2.0998 0.3679 -0.4815 0.8311 Fermi-contact contribution to J (Hz): -3.2199 0.0000 0.0000 0.0000 -3.2199 0.0000 0.0000 0.0000 -3.2199 Spin-dipolar contribution to J (Hz): 0.0364 0.0143 -0.0122 0.0188 0.0345 0.0329 -0.0348 -0.0095 -0.0054 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3009 0.5794 0.3262 0.5794 0.3522 0.2219 0.3262 0.2219 -0.0513 Total spin-spin coupling tensor J (Hz): -3.5062 0.4808 0.2105 0.5504 -2.8242 0.3635 0.2347 0.3312 -3.2900 Diagonalized JT*J matrix: J[14,17](DSO) -1.667 -1.778 -0.704 iso= -1.383 J[14,17](PSO) 1.656 1.695 0.772 iso= 1.374 J[14,17](FC) -3.220 -3.220 -3.220 iso= -3.220 J[14,17](SD) 0.039 -0.001 0.027 iso= 0.022 J[14,17](SD/FC) 0.827 -0.166 -0.661 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -2.364 -3.470 -3.786 iso= -3.207 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6705 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9413 2.6485 -4.2182 0.5082 -0.1894 -5.0824 -0.2111 -0.6854 0.1523 Paramagnetic contribution to J (Hz): 1.7380 -2.3645 4.0215 -0.2733 0.4154 4.5758 0.0009 0.2074 -0.0988 Fermi-contact contribution to J (Hz): 2.1969 0.0000 0.0000 0.0000 2.1969 0.0000 0.0000 0.0000 2.1969 Spin-dipolar contribution to J (Hz): -0.0043 0.0975 -0.0516 -0.0181 0.0688 -0.0649 0.1349 -0.0146 0.0418 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4715 0.4764 -0.4615 0.4764 -0.4872 0.2307 -0.4615 0.2307 0.0157 Total spin-spin coupling tensor J (Hz): 2.4609 0.8579 -0.7097 0.6932 2.0046 -0.3409 -0.5368 -0.2620 2.3079 Diagonalized JT*J matrix: J[14,18](DSO) -2.236 -3.021 3.278 iso= -0.659 J[14,18](PSO) 2.101 2.674 -2.721 iso= 0.685 J[14,18](FC) 2.197 2.197 2.197 iso= 2.197 J[14,18](SD) 0.019 0.043 0.044 iso= 0.035 J[14,18](SD/FC) -0.684 0.035 0.650 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) 1.398 1.928 3.448 iso= 2.258 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0420 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6998 -0.1532 0.5771 -1.1631 -0.6616 -3.3491 0.4859 -0.8056 -0.8776 Paramagnetic contribution to J (Hz): 2.6233 0.1287 -0.5459 1.0567 0.7142 3.2193 -0.3913 0.7205 0.8420 Fermi-contact contribution to J (Hz): -3.6711 0.0000 0.0000 0.0000 -3.6711 0.0000 0.0000 0.0000 -3.6711 Spin-dipolar contribution to J (Hz): 0.0658 0.0205 0.0033 -0.0218 0.0282 -0.0308 -0.0109 -0.0286 0.0110 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.9545 -0.0751 0.1899 -0.0751 -0.6855 0.2333 0.1899 0.2333 -0.2691 Total spin-spin coupling tensor J (Hz): -2.7274 -0.0790 0.2244 -0.2032 -4.2757 0.0728 0.2735 0.1196 -3.9648 Diagonalized JT*J matrix: J[14,19](DSO) -2.254 -2.319 0.334 iso= -1.413 J[14,19](PSO) 2.217 2.213 -0.251 iso= 1.393 J[14,19](FC) -3.671 -3.671 -3.671 iso= -3.671 J[14,19](SD) 0.063 -0.004 0.046 iso= 0.035 J[14,19](SD/FC) 0.975 -0.186 -0.788 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -2.670 -3.967 -4.331 iso= -3.656 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2546 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1298 -0.9431 2.2431 -1.6640 -0.9630 -1.7325 -0.0321 0.1619 -1.3327 Paramagnetic contribution to J (Hz): 0.1889 0.8252 -2.1703 1.5592 0.9276 1.6845 0.1098 -0.2236 1.2650 Fermi-contact contribution to J (Hz): 3.5456 0.0000 0.0000 0.0000 3.5456 0.0000 0.0000 0.0000 3.5456 Spin-dipolar contribution to J (Hz): -0.0262 -0.0030 0.0136 -0.0001 -0.0136 0.0040 -0.0145 0.0180 0.0008 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0855 0.0003 0.0152 0.0003 0.0622 0.0637 0.0152 0.0637 0.0233 Total spin-spin coupling tensor J (Hz): 3.4931 -0.1207 0.1015 -0.1047 3.5587 0.0198 0.0784 0.0201 3.5021 Diagonalized JT*J matrix: J[14,20](DSO) -1.943 -1.770 1.287 iso= -0.809 J[14,20](PSO) 1.844 1.670 -1.133 iso= 0.794 J[14,20](FC) 3.546 3.546 3.546 iso= 3.546 J[14,20](SD) -0.022 0.004 -0.021 iso= -0.013 J[14,20](SD/FC) -0.067 0.091 -0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) 3.358 3.541 3.655 iso= 3.518 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3640 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5719 -0.5081 2.1515 -0.4421 -2.6436 -0.7326 1.8469 -0.6679 -0.0078 Paramagnetic contribution to J (Hz): 1.6092 0.4402 -2.0127 0.3650 2.5603 0.6740 -1.7099 0.6073 0.0220 Fermi-contact contribution to J (Hz): 6.6119 0.0000 0.0000 0.0000 6.6119 0.0000 0.0000 0.0000 6.6119 Spin-dipolar contribution to J (Hz): -0.0177 -0.0157 -0.0155 -0.0055 -0.0158 0.0168 -0.0157 0.0121 -0.0080 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0265 -0.0078 -0.1120 -0.0078 0.0042 0.1062 -0.1120 0.1062 0.0224 Total spin-spin coupling tensor J (Hz): 6.6051 -0.0913 0.0112 -0.0904 6.5170 0.0645 0.0093 0.0578 6.6404 Diagonalized JT*J matrix: J[14,21](DSO) -2.782 1.398 -2.839 iso= -1.408 J[14,21](PSO) 2.667 -1.212 2.737 iso= 1.397 J[14,21](FC) 6.612 6.612 6.612 iso= 6.612 J[14,21](SD) -0.027 -0.029 0.014 iso= -0.014 J[14,21](SD/FC) -0.027 -0.133 0.159 iso= 0.000 --------------- --------------- --------------- --------------- J[14,21](Total) 6.443 6.637 6.683 iso= 6.588 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9461 0.0401 1.2171 -0.0908 0.0145 0.1311 -1.2985 -0.1013 -0.4214 Paramagnetic contribution to J (Hz): -0.8482 -0.0271 -1.2508 0.1045 -0.0667 -0.1318 1.2694 0.0995 0.3545 Fermi-contact contribution to J (Hz): 0.0169 0.0000 0.0000 0.0000 0.0169 0.0000 0.0000 0.0000 0.0169 Spin-dipolar contribution to J (Hz): 0.0054 0.0022 0.0107 0.0026 0.0001 0.0009 -0.0080 -0.0030 0.0137 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0577 -0.0038 0.0086 -0.0038 -0.0290 0.0095 0.0086 0.0095 -0.0287 Total spin-spin coupling tensor J (Hz): 0.1778 0.0113 -0.0145 0.0124 -0.0642 0.0096 -0.0285 0.0046 -0.0649 Diagonalized JT*J matrix: J[14,23](DSO) -0.159 -0.246 0.944 iso= 0.180 J[14,23](PSO) 0.099 0.184 -0.844 iso= -0.187 J[14,23](FC) 0.017 0.017 0.017 iso= 0.017 J[14,23](SD) 0.005 0.009 0.006 iso= 0.006 J[14,23](SD/FC) -0.020 -0.037 0.057 iso= 0.000 --------------- --------------- --------------- --------------- J[14,23](Total) -0.057 -0.073 0.179 iso= 0.016 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1109 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5538 3.1548 1.5322 4.1583 -2.1070 1.4260 2.0063 1.4052 -4.3068 Paramagnetic contribution to J (Hz): 1.6453 -3.2098 -1.5319 -4.0295 2.1711 -1.2391 -1.9073 -1.2067 4.1081 Fermi-contact contribution to J (Hz): 18.5177 0.0000 0.0000 0.0000 18.5177 0.0000 0.0000 0.0000 18.5177 Spin-dipolar contribution to J (Hz): 0.3288 -0.0782 -0.0612 -0.1264 0.2694 0.1763 -0.0865 0.1777 0.0393 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6881 0.6291 0.3127 0.6291 -0.7606 -0.6626 0.3127 -0.6626 0.0726 Total spin-spin coupling tensor J (Hz): 18.6261 0.4960 0.2518 0.6315 18.0906 -0.2995 0.3251 -0.2864 18.4308 Diagonalized JT*J matrix: J[15,16](DSO) -5.248 -5.002 1.282 iso= -2.989 J[15,16](PSO) 5.091 4.703 -1.869 iso= 2.641 J[15,16](FC) 18.518 18.518 18.518 iso= 18.518 J[15,16](SD) 0.465 -0.057 0.230 iso= 0.213 J[15,16](SD/FC) -1.276 0.437 0.839 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 17.550 18.598 19.000 iso= 18.383 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4381 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6563 -3.1160 -1.5889 3.3261 2.5929 2.0483 1.8249 2.3206 -0.2758 Paramagnetic contribution to J (Hz): 2.4368 3.3531 1.7485 -3.5887 -1.9602 -1.4394 -1.9272 -1.7362 0.0949 Fermi-contact contribution to J (Hz): 11.3299 0.0000 0.0000 0.0000 11.3299 0.0000 0.0000 0.0000 11.3299 Spin-dipolar contribution to J (Hz): -0.0065 -0.3837 -0.2104 0.3896 0.1004 0.1271 0.1988 0.1678 -0.0975 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2413 0.0240 -0.0027 0.0240 -0.2556 -0.1905 -0.0027 -0.1905 0.0144 Total spin-spin coupling tensor J (Hz): 10.3452 -0.1226 -0.0535 0.1510 11.8074 0.5454 0.0938 0.5618 11.0660 Diagonalized JT*J matrix: J[15,17](DSO) -3.661 -1.453 3.775 iso= -0.446 J[15,17](PSO) 2.441 0.958 -2.827 iso= 0.191 J[15,17](FC) 11.330 11.330 11.330 iso= 11.330 J[15,17](SD) -0.006 -0.176 0.179 iso= -0.001 J[15,17](SD/FC) 0.241 0.112 -0.353 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 10.345 10.771 12.103 iso= 11.073 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4882 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4239 1.4548 -0.0231 -4.5636 2.6183 -0.7795 0.4198 -0.1757 1.7660 Paramagnetic contribution to J (Hz): -0.5527 -1.9405 0.1008 4.0724 -2.1175 0.6735 -0.3518 0.0753 -2.1264 Fermi-contact contribution to J (Hz): -0.2252 0.0000 0.0000 0.0000 -0.2252 0.0000 0.0000 0.0000 -0.2252 Spin-dipolar contribution to J (Hz): 0.0749 -0.1820 0.0522 0.1098 0.1123 -0.0210 0.0191 0.0003 -0.0122 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2489 -0.3935 0.0581 -0.3935 0.2726 -0.1316 0.0581 -0.1316 -0.0236 Total spin-spin coupling tensor J (Hz): -0.5281 -1.0612 0.1880 -0.7749 0.6605 -0.2585 0.1452 -0.2316 -0.6214 Diagonalized JT*J matrix: J[15,18](DSO) 1.623 0.472 2.713 iso= 1.603 J[15,18](PSO) -1.990 -0.586 -2.221 iso= -1.599 J[15,18](FC) -0.225 -0.225 -0.225 iso= -0.225 J[15,18](SD) -0.013 0.078 0.110 iso= 0.058 J[15,18](SD/FC) -0.061 -0.236 0.298 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) -0.666 -0.498 0.674 iso= -0.163 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7324 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5322 -0.0165 0.1512 -2.4310 -0.5042 -0.4271 0.7899 -0.3349 -1.0794 Paramagnetic contribution to J (Hz): 0.5614 -0.0690 -0.1183 2.3424 0.5644 0.3894 -0.7583 0.3216 1.0266 Fermi-contact contribution to J (Hz): 0.0476 0.0000 0.0000 0.0000 0.0476 0.0000 0.0000 0.0000 0.0476 Spin-dipolar contribution to J (Hz): -0.0365 -0.0048 0.0088 0.0241 0.0008 0.0020 -0.0042 0.0145 -0.0052 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0161 0.0175 0.0186 0.0175 -0.0240 -0.0049 0.0186 -0.0049 0.0401 Total spin-spin coupling tensor J (Hz): 0.0243 -0.0729 0.0603 -0.0471 0.0846 -0.0405 0.0459 -0.0036 0.0296 Diagonalized JT*J matrix: J[15,19](DSO) -1.106 -1.608 0.598 iso= -0.705 J[15,19](PSO) 1.069 1.568 -0.485 iso= 0.717 J[15,19](FC) 0.048 0.048 0.048 iso= 0.048 J[15,19](SD) -0.011 -0.011 -0.019 iso= -0.014 J[15,19](SD/FC) 0.000 0.004 -0.004 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 0.000 0.001 0.137 iso= 0.046 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8744 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 6.1244 5.2326 2.1032 -3.2000 -8.6549 -0.9689 -2.3244 -1.3869 -7.0645 Paramagnetic contribution to J (Hz): -3.5136 -4.4837 -1.9002 2.8383 8.2716 1.4341 1.9441 1.7978 6.0672 Fermi-contact contribution to J (Hz): 2.2075 0.0000 0.0000 0.0000 2.2075 0.0000 0.0000 0.0000 2.2075 Spin-dipolar contribution to J (Hz): 0.4886 0.9012 0.4439 -0.8835 0.5380 0.4191 -0.4996 0.3306 0.0258 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3146 -0.0155 0.2296 -0.0155 -0.9855 -2.4144 0.2296 -2.4144 2.3000 Total spin-spin coupling tensor J (Hz): 3.9924 1.6346 0.8765 -1.2607 1.3767 -1.5300 -0.6503 -1.6729 3.5360 Diagonalized JT*J matrix: J[16,17](DSO) -7.774 -6.455 4.635 iso= -3.198 J[16,17](PSO) 7.905 5.226 -2.305 iso= 3.608 J[16,17](FC) 2.207 2.207 2.207 iso= 2.207 J[16,17](SD) 0.706 -0.173 0.519 iso= 0.351 J[16,17](SD/FC) -2.200 3.582 -1.382 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 0.844 4.387 3.674 iso= 2.968 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5553 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0203 1.4569 0.3806 0.8916 0.6612 0.9044 0.1491 0.0543 -1.6971 Paramagnetic contribution to J (Hz): 1.9668 -1.4092 -0.3684 -0.8603 -0.5301 -0.8669 -0.1336 -0.0072 1.6309 Fermi-contact contribution to J (Hz): 0.0344 0.0000 0.0000 0.0000 0.0344 0.0000 0.0000 0.0000 0.0344 Spin-dipolar contribution to J (Hz): 0.0077 0.0577 -0.0255 -0.0312 -0.0218 -0.0012 -0.0150 -0.0102 -0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0320 0.1336 0.0143 0.1336 -0.0793 -0.0348 0.0143 -0.0348 0.0473 Total spin-spin coupling tensor J (Hz): 0.0206 0.2390 0.0010 0.1337 0.0643 0.0015 0.0148 0.0021 0.0064 Diagonalized JT*J matrix: J[16,18](DSO) -1.708 -2.437 1.088 iso= -1.019 J[16,18](PSO) 1.641 2.377 -0.950 iso= 1.023 J[16,18](FC) 0.034 0.034 0.034 iso= 0.034 J[16,18](SD) -0.008 -0.002 -0.013 iso= -0.008 J[16,18](SD/FC) 0.047 -0.047 0.000 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 0.006 -0.076 0.161 iso= 0.030 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9733 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1877 -1.2016 -0.3240 -0.0215 0.5419 0.2988 0.7306 -1.1794 -0.4033 Paramagnetic contribution to J (Hz): 0.1937 1.1276 0.3317 -0.0537 -0.5007 -0.3159 -0.7289 1.1733 0.3409 Fermi-contact contribution to J (Hz): 0.0512 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 0.0512 Spin-dipolar contribution to J (Hz): 0.0038 -0.0078 0.0030 0.0062 0.0059 0.0063 0.0063 0.0036 0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0174 -0.0213 0.0141 -0.0213 -0.0139 -0.0454 0.0141 -0.0454 -0.0034 Total spin-spin coupling tensor J (Hz): 0.0784 -0.1031 0.0248 -0.0904 0.0844 -0.0563 0.0221 -0.0481 -0.0113 Diagonalized JT*J matrix: J[16,21](DSO) -0.453 -0.583 0.988 iso= -0.016 J[16,21](PSO) 0.401 0.526 -0.894 iso= 0.011 J[16,21](FC) 0.051 0.051 0.051 iso= 0.051 J[16,21](SD) -0.002 0.010 0.005 iso= 0.004 J[16,21](SD/FC) 0.002 -0.044 0.042 iso= 0.000 --------------- --------------- --------------- --------------- J[16,21](Total) -0.001 -0.040 0.192 iso= 0.051 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5773 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5433 0.7571 0.1595 -1.6635 0.7230 0.7960 -0.1197 0.0670 -1.0631 Paramagnetic contribution to J (Hz): 1.5128 -0.8082 -0.1542 1.6009 -0.6005 -0.7642 0.1055 -0.0191 0.9999 Fermi-contact contribution to J (Hz): 0.0705 0.0000 0.0000 0.0000 0.0705 0.0000 0.0000 0.0000 0.0705 Spin-dipolar contribution to J (Hz): -0.0072 -0.0202 0.0192 -0.0015 -0.0389 0.0128 0.0001 -0.0151 -0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0030 0.0221 -0.0009 0.0221 -0.0228 0.0036 -0.0009 0.0036 0.0257 Total spin-spin coupling tensor J (Hz): 0.0297 -0.0492 0.0236 -0.0420 0.1314 0.0481 -0.0149 0.0365 0.0311 Diagonalized JT*J matrix: J[17,18](DSO) -1.575 -1.134 0.826 iso= -0.628 J[17,18](PSO) 1.522 1.070 -0.680 iso= 0.637 J[17,18](FC) 0.070 0.070 0.070 iso= 0.070 J[17,18](SD) -0.023 0.004 -0.029 iso= -0.016 J[17,18](SD/FC) 0.011 0.017 -0.028 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 0.004 0.028 0.160 iso= 0.064 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4304 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.5939 0.3832 0.3147 -6.6917 -1.5052 -0.9196 2.8759 0.1539 -0.7060 Paramagnetic contribution to J (Hz): -1.3638 -1.5013 0.2062 6.0393 0.9247 0.8602 -2.5315 -0.2914 0.3165 Fermi-contact contribution to J (Hz): 10.6493 0.0000 0.0000 0.0000 10.6493 0.0000 0.0000 0.0000 10.6493 Spin-dipolar contribution to J (Hz): 0.1168 0.3345 -0.0806 -0.4746 0.0213 -0.1294 0.2039 -0.0284 -0.1431 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1498 0.2532 -0.1077 0.2532 0.0550 0.0479 -0.1077 0.0479 0.0949 Total spin-spin coupling tensor J (Hz): 10.8465 -0.5303 0.3327 -0.8737 10.1450 -0.1409 0.4406 -0.1179 10.2117 Diagonalized JT*J matrix: J[18,19](DSO) -3.575 -1.111 4.069 iso= -0.206 J[18,19](PSO) 2.395 0.622 -3.139 iso= -0.041 J[18,19](FC) 10.649 10.649 10.649 iso= 10.649 J[18,19](SD) -0.007 -0.178 0.180 iso= -0.002 J[18,19](SD/FC) 0.229 0.119 -0.347 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 9.690 10.100 11.412 iso= 10.401 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2057 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1158 0.9001 0.0890 -1.6594 -3.0359 0.0358 -0.5446 0.0487 -2.5088 Paramagnetic contribution to J (Hz): -0.9245 -0.9145 -0.1152 1.6224 2.9153 -0.0512 0.5642 -0.0462 2.4140 Fermi-contact contribution to J (Hz): -1.7886 0.0000 0.0000 0.0000 -1.7886 0.0000 0.0000 0.0000 -1.7886 Spin-dipolar contribution to J (Hz): 0.0217 0.0077 -0.0061 0.0318 0.0095 -0.0284 -0.0177 -0.0248 0.0020 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4087 -0.3872 0.0672 -0.3872 0.3153 -0.1562 0.0672 -0.1562 0.0934 Total spin-spin coupling tensor J (Hz): -1.9843 -0.3940 0.0349 -0.3925 -1.5844 -0.2000 0.0691 -0.1785 -1.7881 Diagonalized JT*J matrix: J[18,20](DSO) -1.855 -2.015 -0.559 iso= -1.476 J[18,20](PSO) 1.829 1.947 0.629 iso= 1.468 J[18,20](FC) -1.789 -1.789 -1.789 iso= -1.789 J[18,20](SD) 0.007 -0.003 0.029 iso= 0.011 J[18,20](SD/FC) 0.533 0.009 -0.542 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -1.274 -1.850 -2.233 iso= -1.786 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1006 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5079 1.1021 0.2814 0.3768 -2.7025 0.1618 2.6936 0.8198 -2.1219 Paramagnetic contribution to J (Hz): -0.3721 -1.0386 -0.2170 -0.3962 2.5944 -0.1770 -2.5941 -0.8015 2.0432 Fermi-contact contribution to J (Hz): -3.2604 0.0000 0.0000 0.0000 -3.2604 0.0000 0.0000 0.0000 -3.2604 Spin-dipolar contribution to J (Hz): 0.0361 0.0112 0.0024 -0.0103 0.0576 0.0148 0.0286 -0.0141 -0.0118 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5087 -0.6947 0.1289 -0.6947 0.5123 -0.3706 0.1289 -0.3706 -0.0036 Total spin-spin coupling tensor J (Hz): -3.5972 -0.6200 0.1958 -0.7244 -2.7986 -0.3709 0.2570 -0.3664 -3.3545 Diagonalized JT*J matrix: J[18,21](DSO) -2.304 -2.327 0.314 iso= -1.439 J[18,21](PSO) 2.260 2.225 -0.219 iso= 1.422 J[18,21](FC) -3.260 -3.260 -3.260 iso= -3.260 J[18,21](SD) 0.048 -0.007 0.041 iso= 0.027 J[18,21](SD/FC) 1.008 -0.153 -0.855 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -2.247 -3.523 -3.980 iso= -3.250 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5086 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2597 5.4319 -2.2732 -1.2700 -2.3839 0.4635 -1.4145 -1.6063 -0.2980 Paramagnetic contribution to J (Hz): -1.6524 -4.9880 1.9398 1.6589 2.1663 -0.6417 1.0756 1.4622 -0.0104 Fermi-contact contribution to J (Hz): 5.4821 0.0000 0.0000 0.0000 5.4821 0.0000 0.0000 0.0000 5.4821 Spin-dipolar contribution to J (Hz): 0.2159 0.0458 -0.0837 -0.0676 0.1953 0.0669 0.0021 -0.0877 0.0087 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4003 0.2432 -0.2735 0.2432 0.0324 -0.2630 -0.2735 -0.2630 0.3680 Total spin-spin coupling tensor J (Hz): 5.9050 0.7329 -0.6906 0.5645 5.4922 -0.3743 -0.6104 -0.4948 5.5504 Diagonalized JT*J matrix: J[19,20](DSO) -2.349 -1.535 3.461 iso= -0.141 J[19,20](PSO) 2.071 1.126 -2.693 iso= 0.168 J[19,20](FC) 5.482 5.482 5.482 iso= 5.482 J[19,20](SD) 0.184 0.054 0.182 iso= 0.140 J[19,20](SD/FC) -0.381 -0.036 0.417 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 5.007 5.091 6.850 iso= 5.649 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6658 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2590 4.3511 -0.7976 1.2118 0.5057 -0.2358 2.5223 4.1761 -2.4009 Paramagnetic contribution to J (Hz): 0.4662 -3.7983 0.9529 -0.7050 -0.3256 0.4131 -2.3340 -4.0454 2.0586 Fermi-contact contribution to J (Hz): 2.2300 0.0000 0.0000 0.0000 2.2300 0.0000 0.0000 0.0000 2.2300 Spin-dipolar contribution to J (Hz): 0.0565 0.1155 0.0271 -0.0152 0.0048 -0.1377 0.0540 0.0484 0.0467 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8095 -0.0001 -0.1802 -0.0001 0.7015 0.1073 -0.1802 0.1073 0.1080 Total spin-spin coupling tensor J (Hz): 1.6842 0.6682 0.0023 0.4915 3.1164 0.1469 0.0622 0.2863 2.0425 Diagonalized JT*J matrix: J[19,21](DSO) -1.859 -2.907 2.612 iso= -0.718 J[19,21](PSO) 1.754 2.519 -2.074 iso= 0.733 J[19,21](FC) 2.230 2.230 2.230 iso= 2.230 J[19,21](SD) 0.028 0.049 0.031 iso= 0.036 J[19,21](SD/FC) -0.677 0.120 0.557 iso= 0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 1.476 2.011 3.356 iso= 2.281 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7653 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.2220 1.0230 0.6334 -2.5650 -1.7965 3.3635 -7.4270 9.9977 3.4636 Paramagnetic contribution to J (Hz): 5.5421 -1.6368 -0.8251 1.6975 1.7673 -1.8633 6.7261 -8.1223 -1.8835 Fermi-contact contribution to J (Hz): -19.3590 0.0000 0.0000 0.0000 -19.3590 0.0000 0.0000 0.0000 -19.3590 Spin-dipolar contribution to J (Hz): 0.4911 -0.3366 0.5868 -0.6319 0.1988 -0.0206 -0.0688 0.4451 0.6483 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3943 2.7408 -1.5636 2.7408 1.4058 -1.1928 -1.5636 -1.1928 -1.0116 Total spin-spin coupling tensor J (Hz): -19.9421 1.7904 -1.1685 1.2414 -17.7836 0.2868 -2.3333 1.1277 -18.1421 Diagonalized JT*J matrix: J[20,21](DSO) -4.996 8.347 -7.906 iso= -1.518 J[20,21](PSO) 3.732 -5.639 7.333 iso= 1.809 J[20,21](FC) -19.359 -19.359 -19.359 iso= -19.359 J[20,21](SD) -0.249 0.692 0.895 iso= 0.446 J[20,21](SD/FC) 3.967 -1.291 -2.676 iso= -0.000 --------------- --------------- --------------- --------------- J[20,21](Total) -16.905 -17.249 -21.713 iso= -18.623 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4272 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0549 2.2915 -0.2259 -0.0332 0.4123 -0.0647 0.2464 -0.2622 -1.2491 Paramagnetic contribution to J (Hz): 1.0553 -2.1742 0.1969 0.1228 -0.3773 0.0022 -0.2654 0.2260 1.1870 Fermi-contact contribution to J (Hz): 0.1435 0.0000 0.0000 0.0000 0.1435 0.0000 0.0000 0.0000 0.1435 Spin-dipolar contribution to J (Hz): -0.0144 -0.0146 -0.0204 0.0173 0.0166 -0.0098 -0.0183 0.0070 0.0416 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0016 -0.0018 0.0500 -0.0018 0.0320 0.0738 0.0500 0.0738 -0.0336 Total spin-spin coupling tensor J (Hz): 0.1311 0.1009 0.0006 0.1050 0.2271 0.0015 0.0127 0.0446 0.0894 Diagonalized JT*J matrix: J[20,22](DSO) -1.552 -1.331 0.991 iso= -0.631 J[20,22](PSO) 1.474 1.270 -0.879 iso= 0.622 J[20,22](FC) 0.143 0.143 0.143 iso= 0.143 J[20,22](SD) -0.011 0.047 0.008 iso= 0.015 J[20,22](SD/FC) 0.009 -0.040 0.031 iso= 0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 0.064 0.089 0.295 iso= 0.149 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7250 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6574 1.2159 0.0025 -0.6106 0.6050 0.1729 -0.0478 -2.6542 0.6172 Paramagnetic contribution to J (Hz): 0.5916 -1.0939 -0.0734 0.7075 -0.5808 -0.3433 -0.0408 2.4985 -0.6047 Fermi-contact contribution to J (Hz): 0.1086 0.0000 0.0000 0.0000 0.1086 0.0000 0.0000 0.0000 0.1086 Spin-dipolar contribution to J (Hz): 0.0214 0.0051 -0.0207 -0.0040 0.0276 0.0327 -0.0313 -0.0213 -0.0036 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1042 -0.0273 0.0187 -0.0273 0.0704 -0.0614 0.0187 -0.0614 0.0339 Total spin-spin coupling tensor J (Hz): -0.0400 0.0998 -0.0729 0.0656 0.2307 -0.1992 -0.1011 -0.2384 0.1513 Diagonalized JT*J matrix: J[20,23](DSO) -0.652 -0.565 1.782 iso= 0.188 J[20,23](PSO) 0.510 0.454 -1.557 iso= -0.198 J[20,23](FC) 0.109 0.109 0.109 iso= 0.109 J[20,23](SD) 0.020 0.006 0.019 iso= 0.015 J[20,23](SD/FC) -0.013 -0.076 0.089 iso= 0.000 --------------- --------------- --------------- --------------- J[20,23](Total) -0.027 -0.072 0.441 iso= 0.114 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5410 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6817 1.1077 -2.0067 0.2550 -0.6034 -1.2601 0.0710 -0.1275 -0.6372 Paramagnetic contribution to J (Hz): 0.7008 -1.0306 1.9281 -0.1601 0.6055 1.2015 -0.1300 0.0825 0.6280 Fermi-contact contribution to J (Hz): 0.0062 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0062 Spin-dipolar contribution to J (Hz): -0.0157 -0.0044 -0.0095 -0.0140 -0.0031 0.0487 0.0059 -0.0061 -0.0363 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0001 -0.0074 -0.0094 -0.0074 -0.0010 -0.0081 -0.0094 -0.0081 0.0011 Total spin-spin coupling tensor J (Hz): 0.0094 0.0653 -0.0976 0.0736 0.0043 -0.0180 -0.0626 -0.0593 -0.0381 Diagonalized JT*J matrix: J[21,22](DSO) -1.193 -1.603 0.874 iso= -0.641 J[21,22](PSO) 1.127 1.548 -0.741 iso= 0.645 J[21,22](FC) 0.006 0.006 0.006 iso= 0.006 J[21,22](SD) 0.009 -0.025 -0.040 iso= -0.018 J[21,22](SD/FC) 0.005 -0.012 0.007 iso= 0.000 --------------- --------------- --------------- --------------- J[21,22](Total) -0.047 -0.085 0.107 iso= -0.008 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4073 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9688 0.3434 -1.2754 -0.3301 -1.7847 -0.4962 -0.4366 -1.0624 0.9162 Paramagnetic contribution to J (Hz): 1.9314 -0.2956 1.1764 0.3708 1.7346 0.4202 0.3534 0.9978 -0.8228 Fermi-contact contribution to J (Hz): -0.0150 0.0000 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0000 -0.0150 Spin-dipolar contribution to J (Hz): 0.0020 0.0127 0.0019 -0.0271 -0.0310 -0.0196 0.0387 0.0209 -0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0952 -0.0934 0.0379 -0.0934 -0.0355 0.0192 0.0379 0.0192 0.1308 Total spin-spin coupling tensor J (Hz): -0.1455 -0.0330 -0.0592 -0.0798 -0.1316 -0.0764 -0.0065 -0.0244 0.2062 Diagonalized JT*J matrix: J[21,23](DSO) -1.861 0.024 -1.000 iso= -0.946 J[21,23](PSO) 1.774 0.110 0.959 iso= 0.948 J[21,23](FC) -0.015 -0.015 -0.015 iso= -0.015 J[21,23](SD) -0.013 -0.029 0.009 iso= -0.011 J[21,23](SD/FC) 0.031 -0.111 0.080 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) -0.083 -0.021 0.033 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.0378 1.9142 2.1736 4.1603 -3.8805 2.3602 10.3401 6.4820 -2.0276 Paramagnetic contribution to J (Hz): 4.5512 -0.9298 -1.7901 -2.8701 3.5285 -1.5420 -8.8450 -5.1034 3.0695 Fermi-contact contribution to J (Hz): 3.0142 0.0000 0.0000 0.0000 3.0142 0.0000 0.0000 0.0000 3.0142 Spin-dipolar contribution to J (Hz): 0.4749 0.0320 -1.0742 0.5164 -0.0068 -0.3393 0.6893 0.5508 0.5630 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8498 -1.9625 0.9549 -1.9625 2.3244 -0.9043 0.9549 -0.9043 -1.4747 Total spin-spin coupling tensor J (Hz): 3.1528 -0.9462 0.2641 -0.1559 4.9797 -0.4253 3.1393 1.0251 3.1444 Diagonalized JT*J matrix: J[22,23](DSO) -8.496 -5.846 4.396 iso= -3.315 J[22,23](PSO) 8.498 4.862 -2.211 iso= 3.716 J[22,23](FC) 3.014 3.014 3.014 iso= 3.014 J[22,23](SD) 0.716 -0.130 0.445 iso= 0.344 J[22,23](SD/FC) -2.179 3.232 -1.053 iso= -0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 1.554 5.133 4.590 iso= 3.759 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 10.611 -0.182 -0.222 0.046 0.000 11 H 10.611 0.000 2.732 12.858 -0.282 0.036 12 H -0.182 2.732 0.000 -12.342 4.857 -0.608 13 H -0.222 12.858 -12.342 0.000 10.805 -0.528 14 H 0.046 -0.282 4.857 10.805 0.000 3.748 15 H 0.000 0.036 -0.608 -0.528 3.748 0.000 16 H -0.002 0.087 -0.100 -0.272 -2.946 18.383 17 H 0.000 0.000 0.015 -0.040 -3.207 11.073 18 H 0.000 0.040 1.617 -0.488 2.258 -0.163 19 H 0.000 -0.575 0.000 0.117 -3.656 0.046 20 H -0.230 5.403 1.802 -0.066 3.518 0.000 21 H -0.179 11.100 -0.542 -0.282 6.588 0.000 22 H 10.264 -0.056 0.255 0.043 0.000 0.000 23 H 17.654 -0.435 0.122 0.089 0.016 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H -0.002 0.000 0.000 0.000 -0.230 -0.179 11 H 0.087 0.000 0.040 -0.575 5.403 11.100 12 H -0.100 0.015 1.617 0.000 1.802 -0.542 13 H -0.272 -0.040 -0.488 0.117 -0.066 -0.282 14 H -2.946 -3.207 2.258 -3.656 3.518 6.588 15 H 18.383 11.073 -0.163 0.046 0.000 0.000 16 H 0.000 2.968 0.030 0.000 0.000 0.051 17 H 2.968 0.000 0.064 0.000 0.000 0.000 18 H 0.030 0.064 0.000 10.401 -1.786 -3.250 19 H 0.000 0.000 10.401 0.000 5.649 2.281 20 H 0.000 0.000 -1.786 5.649 0.000 -18.623 21 H 0.051 0.000 -3.250 2.281 -18.623 0.000 22 H 0.000 0.000 0.000 0.000 0.149 -0.008 23 H 0.000 0.000 0.000 0.000 0.114 -0.024 22 H 23 H 10 H 10.264 17.654 11 H -0.056 -0.435 12 H 0.255 0.122 13 H 0.043 0.089 14 H 0.000 0.016 15 H 0.000 0.000 16 H 0.000 0.000 17 H 0.000 0.000 18 H 0.000 0.000 19 H 0.000 0.000 20 H 0.149 0.114 21 H -0.008 -0.024 22 H 0.000 3.759 23 H 3.759 0.000 NMR spin-spin coupling calculation done in 9.2 sec Maximum memory used throughout the entire PROP-calculation: 221.2 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 ... 280.180 sec (= 4.670 min) Startup calculation ... 7.993 sec (= 0.133 min) 2.9 % SCF iterations ... 97.891 sec (= 1.632 min) 34.9 % Property integrals ... 10.394 sec (= 0.173 min) 3.7 % SCF Response ... 153.538 sec (= 2.559 min) 54.8 % Property calculations ... 10.363 sec (= 0.173 min) 3.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 41 seconds 20 msec