***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:16:44 2026 * Host name: algochem-pc1 * Process ID: 75573 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16} *********************************** *************************************** 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 -3.701044 0.711934 0.034937 C -2.785436 0.149691 -0.772329 C -1.288611 0.145244 -0.590529 C -0.686525 -1.236704 -0.733107 C 0.633309 -1.393608 -0.511752 C 1.455221 -0.181173 -0.127770 C 2.890170 -0.525197 0.181811 C 3.598990 -0.161687 1.264153 C 0.725398 0.619536 0.977263 C -0.790912 0.805397 0.718013 H -4.774567 0.658252 -0.203227 H -3.426086 1.246730 0.957540 H -3.134685 -0.371104 -1.683559 H -0.872237 0.753949 -1.435216 H -1.332366 -2.087591 -1.004944 H 1.119888 -2.379236 -0.593443 H 1.483936 0.476590 -1.035537 H 3.387103 -1.141352 -0.590868 H 4.650201 -0.467401 1.380711 H 3.171018 0.451551 2.072637 H 1.223995 1.603269 1.095320 H 0.873436 0.078183 1.934023 H -1.366462 0.361888 1.556116 H -1.053735 1.882835 0.696722 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021 1 C 6.0000 0 12.011 -5.263711 0.282875 -1.459490 2 C 6.0000 0 12.011 -2.435122 0.274471 -1.115938 3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385371 4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967071 5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450 6 C 6.0000 0 12.011 5.461630 -0.992478 0.343573 7 C 6.0000 0 12.011 6.801105 -0.305544 2.388903 8 C 6.0000 0 12.011 1.370804 1.170753 1.846759 9 C 6.0000 0 12.011 -1.494607 1.521980 1.356848 10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043 11 H 1.0000 0 1.008 -6.474364 2.355978 1.809488 12 H 1.0000 0 1.008 -5.923696 -0.701285 -3.181465 13 H 1.0000 0 1.008 -1.648289 1.424757 -2.712165 14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069 15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121445 16 H 1.0000 0 1.008 2.804233 0.900625 -1.956881 17 H 1.0000 0 1.008 6.400697 -2.156843 -1.116579 18 H 1.0000 0 1.008 8.787606 -0.883260 2.609166 19 H 1.0000 0 1.008 5.992356 0.853308 3.916716 20 H 1.0000 0 1.008 2.313015 3.029739 2.069855 21 H 1.0000 0 1.008 1.650555 0.147744 3.654774 22 H 1.0000 0 1.008 -2.582239 0.683869 2.940633 23 H 1.0000 0 1.008 -1.991271 3.558043 1.316614 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343924698586 0.00000000 0.00000000 C 2 1 0 1.507831587557 127.23825111 0.00000000 C 3 2 1 1.514138802153 112.71069491 130.36946556 C 4 3 2 1.347434112971 118.70554923 184.04371481 C 5 4 3 1.514258941295 118.69094124 0.10927023 C 6 5 4 1.507737225361 112.70284938 175.95721286 C 7 6 5 1.343885976363 127.27394462 229.84904600 C 6 5 4 1.547538188575 109.83848112 46.51812503 C 3 2 1 1.547833467714 114.82645125 3.43225394 H 1 2 3 1.100933912435 120.92982749 179.54579197 H 1 2 3 1.101274243315 122.43109405 359.68054297 H 2 1 3 1.106138512541 118.46995159 180.37342738 H 3 2 1 1.121331892381 106.03264586 245.99888101 H 4 3 2 1.102277024445 119.65523307 3.52901425 H 5 4 3 1.102222798306 121.62538027 179.46023879 H 6 5 4 1.121390940610 106.15719841 291.57277364 H 7 6 5 1.106174591805 114.28140932 50.22516044 H 8 7 6 1.100950218530 120.91508133 180.48067285 H 8 7 6 1.101302526867 122.47257165 0.32631520 H 9 6 5 1.109174034562 108.83835445 191.77654502 H 9 6 5 1.109219553404 107.48474792 77.01665794 H 10 3 2 1.109222553949 107.54126646 50.59382888 H 10 3 2 1.109234817275 108.77552168 295.91421617 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539649624940 0.00000000 0.00000000 C 2 1 0 2.849388756558 127.23825111 0.00000000 C 3 2 1 2.861307664812 112.71069491 130.36946556 C 4 3 2 2.546281457018 118.70554923 184.04371481 C 5 4 3 2.861534694890 118.69094124 0.10927023 C 6 5 4 2.849210437850 112.70284938 175.95721286 C 7 6 5 2.539576450543 127.27394462 229.84904600 C 6 5 4 2.924423358192 109.83848112 46.51812503 C 3 2 1 2.924981354896 114.82645125 3.43225394 H 1 2 3 2.080463586048 120.92982749 179.54579197 H 1 2 3 2.081106718207 122.43109405 359.68054297 H 2 1 3 2.090298854885 118.46995159 180.37342738 H 3 2 1 2.119010181831 106.03264586 245.99888101 H 4 3 2 2.083001699914 119.65523307 3.52901425 H 5 4 3 2.082899227363 121.62538027 179.46023879 H 6 5 4 2.119121766814 106.15719841 291.57277364 H 7 6 5 2.090367034814 114.28140932 50.22516044 H 8 7 6 2.080494400102 120.91508133 180.48067285 H 8 7 6 2.081160166374 122.47257165 0.32631520 H 9 6 5 2.096035160179 108.83835445 191.77654502 H 9 6 5 2.096121178323 107.48474792 77.01665794 H 10 3 2 2.096126848533 107.54126646 50.59382888 H 10 3 2 2.096150022859 108.77552168 295.91421617 --------------------- 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 ... 69724 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 102478 la=0 lb=0: 10477 shell pairs la=1 lb=0: 16788 shell pairs la=1 lb=1: 6864 shell pairs la=2 lb=0: 10208 shell pairs la=2 lb=1: 8267 shell pairs la=2 lb=2: 2496 shell pairs la=3 lb=0: 4771 shell pairs la=3 lb=1: 3853 shell pairs la=3 lb=2: 2291 shell pairs la=3 lb=3: 576 shell pairs la=4 lb=0: 1202 shell pairs la=4 lb=1: 982 shell pairs la=4 lb=2: 611 shell pairs la=4 lb=3: 297 shell pairs la=4 lb=4: 41 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 91.57 MB left = 4004.43 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.597730673316 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.909e-06 Time for diagonalization ... 0.197 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.141 sec Total time needed ... 0.352 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 ... 109480 Total number of batches ... 1722 Average number of points per batch ... 63 Average number of grid points per atom ... 4562 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 8.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 194.1 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 .... 498.5977306733 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 ( 0.5 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.5 sec) promolecular density results # of electrons = 73.987057736 EX = -55.175774211 EC = -2.414196001 EX+EC = -57.589970212 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.3 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.8 sec Maximum memory used throughout the entire GUESS-calculation: 163.1 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 -388.7979275704256565 0.00e+00 6.72e-04 2.92e-02 1.49e-01 0.700 7.7 2 -388.9228063732845726 -1.25e-01 5.12e-04 1.74e-02 7.09e-02 0.700 7.6 ***Turning on AO-DIIS*** 3 -388.9677812631089751 -4.50e-02 2.38e-04 5.51e-03 2.20e-02 0.700 7.1 4 -388.9936902260259899 -2.59e-02 4.39e-04 1.05e-02 9.70e-03 0.000 6.8 5 -389.0519884741891588 -5.83e-02 1.05e-04 3.40e-03 6.31e-03 0.000 8.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0526256683459110 -6.37e-04 4.83e-05 1.18e-03 1.46e-03 9.1 *** Restarting incremental Fock matrix formation *** 7 -389.0526762124424636 -5.05e-05 5.92e-05 1.30e-03 3.05e-04 8.9 8 -389.0526732169087722 3.00e-06 1.85e-05 4.47e-04 8.29e-04 7.4 9 -389.0526821424577406 -8.93e-06 2.16e-05 4.57e-04 3.03e-04 6.9 10 -389.0526816839455364 4.59e-07 5.01e-06 1.24e-04 1.27e-04 7.4 11 -389.0526839207751095 -2.24e-06 3.94e-06 7.41e-05 2.45e-05 7.4 12 -389.0526841358617389 -2.15e-07 1.86e-06 6.89e-05 1.81e-05 6.7 13 -389.0526839677095836 1.68e-07 1.80e-06 7.09e-05 4.75e-06 6.3 14 -389.0526840413439800 -7.36e-08 1.03e-06 3.89e-05 2.93e-06 6.6 15 -389.0526841001341722 -5.88e-08 2.56e-06 1.01e-04 1.34e-06 6.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.05268414635731 Eh -10586.66175 eV Components: Nuclear Repulsion : 498.59773067331588 Eh 13567.53401 eV Electronic Energy : -887.65041481967319 Eh -24154.19576 eV One Electron Energy: -1511.96482705471612 Eh -41142.65460 eV Two Electron Energy: 624.31441223504294 Eh 16988.45883 eV Virial components: Potential Energy : -775.84881925810498 Eh -21111.91968 eV Kinetic Energy : 386.79613511174767 Eh 10525.25793 eV Virial Ratio : 2.00583394928173 DFT components: N(Alpha) : 37.000048248159 electrons N(Beta) : 37.000048248159 electrons N(Total) : 74.000096496317 electrons E(X) : -56.435363849630 Eh E(C) : -2.408183746192 Eh E(XC) : -58.843547595822 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.8790e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0119e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5642e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4592e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3378e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.3212e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.905114 -269.5319 1 2.0000 -9.905091 -269.5312 2 2.0000 -9.894871 -269.2531 3 2.0000 -9.894840 -269.2523 4 2.0000 -9.889721 -269.1130 5 2.0000 -9.889615 -269.1101 6 2.0000 -9.888363 -269.0760 7 2.0000 -9.887753 -269.0594 8 2.0000 -9.881986 -268.9025 9 2.0000 -9.881985 -268.9025 10 2.0000 -0.775262 -21.0960 11 2.0000 -0.727852 -19.8058 12 2.0000 -0.686151 -18.6711 13 2.0000 -0.671324 -18.2677 14 2.0000 -0.640353 -17.4249 15 2.0000 -0.578224 -15.7343 16 2.0000 -0.552576 -15.0364 17 2.0000 -0.498230 -13.5575 18 2.0000 -0.497135 -13.5277 19 2.0000 -0.448070 -12.1926 20 2.0000 -0.441204 -12.0058 21 2.0000 -0.433888 -11.8067 22 2.0000 -0.407058 -11.0766 23 2.0000 -0.406293 -11.0558 24 2.0000 -0.369745 -10.0613 25 2.0000 -0.368488 -10.0271 26 2.0000 -0.354512 -9.6468 27 2.0000 -0.346448 -9.4273 28 2.0000 -0.338146 -9.2014 29 2.0000 -0.326389 -8.8815 30 2.0000 -0.307777 -8.3750 31 2.0000 -0.288508 -7.8507 32 2.0000 -0.280640 -7.6366 33 2.0000 -0.270569 -7.3625 34 2.0000 -0.238046 -6.4776 35 2.0000 -0.231091 -6.2883 36 2.0000 -0.218276 -5.9396 37 0.0000 -0.035972 -0.9788 38 0.0000 -0.034774 -0.9462 39 0.0000 -0.029943 -0.8148 40 0.0000 -0.010161 -0.2765 41 0.0000 -0.000318 -0.0086 42 0.0000 0.002224 0.0605 43 0.0000 0.003667 0.0998 44 0.0000 0.021059 0.5731 45 0.0000 0.021287 0.5792 46 0.0000 0.027675 0.7531 47 0.0000 0.039903 1.0858 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.236328 1 C : -0.118104 2 C : 0.039274 3 C : -0.147187 4 C : -0.143665 5 C : 0.035106 6 C : -0.117006 7 C : -0.236330 8 C : -0.201257 9 C : -0.202036 10 H : 0.104947 11 H : 0.092475 12 H : 0.083792 13 H : 0.094638 14 H : 0.083144 15 H : 0.083150 16 H : 0.094873 17 H : 0.083389 18 H : 0.104864 19 H : 0.092006 20 H : 0.116629 21 H : 0.089914 22 H : 0.087153 23 H : 0.116559 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.234233 s : 3.234233 pz : 0.977211 p : 2.936180 px : 0.982340 py : 0.976629 dz2 : 0.015513 d : 0.060045 dxz : 0.010484 dyz : 0.010571 dx2y2 : 0.016019 dxy : 0.007458 f0 : 0.000465 f : 0.005429 f+1 : 0.000948 f-1 : 0.000924 f+2 : 0.001027 f-2 : 0.000700 f+3 : 0.000934 f-3 : 0.000432 g0 : 0.000028 g : 0.000441 g+1 : 0.000076 g-1 : 0.000034 g+2 : 0.000055 g-2 : 0.000061 g+3 : 0.000074 g-3 : 0.000045 g+4 : 0.000050 g-4 : 0.000017 1 C s : 3.195008 s : 3.195008 pz : 0.960799 p : 2.811336 px : 0.893344 py : 0.957193 dz2 : 0.020345 d : 0.103395 dxz : 0.026923 dyz : 0.011810 dx2y2 : 0.020318 dxy : 0.023999 f0 : 0.000847 f : 0.007894 f+1 : 0.001216 f-1 : 0.000933 f+2 : 0.001641 f-2 : 0.000750 f+3 : 0.001066 f-3 : 0.001440 g0 : 0.000033 g : 0.000472 g+1 : 0.000077 g-1 : 0.000027 g+2 : 0.000053 g-2 : 0.000073 g+3 : 0.000076 g-3 : 0.000042 g+4 : 0.000050 g-4 : 0.000039 2 C s : 3.169508 s : 3.169508 pz : 0.919395 p : 2.622573 px : 0.809769 py : 0.893409 dz2 : 0.028343 d : 0.158932 dxz : 0.033898 dyz : 0.034328 dx2y2 : 0.031492 dxy : 0.030870 f0 : 0.001591 f : 0.009242 f+1 : 0.001016 f-1 : 0.000941 f+2 : 0.001527 f-2 : 0.001071 f+3 : 0.001106 f-3 : 0.001989 g0 : 0.000050 g : 0.000471 g+1 : 0.000044 g-1 : 0.000063 g+2 : 0.000059 g-2 : 0.000057 g+3 : 0.000051 g-3 : 0.000012 g+4 : 0.000066 g-4 : 0.000069 3 C s : 3.215101 s : 3.215101 pz : 0.980741 p : 2.836138 px : 0.919176 py : 0.936220 dz2 : 0.006049 d : 0.087357 dxz : 0.014448 dyz : 0.012280 dx2y2 : 0.025920 dxy : 0.028660 f0 : 0.001099 f : 0.008116 f+1 : 0.000875 f-1 : 0.000650 f+2 : 0.001216 f-2 : 0.000567 f+3 : 0.001186 f-3 : 0.002522 g0 : 0.000018 g : 0.000474 g+1 : 0.000034 g-1 : 0.000023 g+2 : 0.000040 g-2 : 0.000020 g+3 : 0.000078 g-3 : 0.000019 g+4 : 0.000124 g-4 : 0.000118 4 C s : 3.212683 s : 3.212683 pz : 0.968462 p : 2.835636 px : 0.908763 py : 0.958412 dz2 : 0.006157 d : 0.086767 dxz : 0.019280 dyz : 0.009308 dx2y2 : 0.024524 dxy : 0.027498 f0 : 0.000974 f : 0.008105 f+1 : 0.000872 f-1 : 0.000840 f+2 : 0.001103 f-2 : 0.000693 f+3 : 0.001376 f-3 : 0.002247 g0 : 0.000025 g : 0.000474 g+1 : 0.000036 g-1 : 0.000011 g+2 : 0.000040 g-2 : 0.000027 g+3 : 0.000075 g-3 : 0.000020 g+4 : 0.000107 g-4 : 0.000133 5 C s : 3.173475 s : 3.173475 pz : 0.935508 p : 2.623223 px : 0.795570 py : 0.892145 dz2 : 0.030207 d : 0.158474 dxz : 0.027229 dyz : 0.037319 dx2y2 : 0.032845 dxy : 0.030873 f0 : 0.001111 f : 0.009251 f+1 : 0.001115 f-1 : 0.001166 f+2 : 0.001553 f-2 : 0.001193 f+3 : 0.001140 f-3 : 0.001973 g0 : 0.000035 g : 0.000472 g+1 : 0.000031 g-1 : 0.000063 g+2 : 0.000064 g-2 : 0.000060 g+3 : 0.000056 g-3 : 0.000049 g+4 : 0.000060 g-4 : 0.000053 6 C s : 3.193856 s : 3.193856 pz : 0.941587 p : 2.811546 px : 0.909371 py : 0.960588 dz2 : 0.018602 d : 0.103243 dxz : 0.031506 dyz : 0.018846 dx2y2 : 0.015081 dxy : 0.019209 f0 : 0.001367 f : 0.007889 f+1 : 0.001078 f-1 : 0.000899 f+2 : 0.001440 f-2 : 0.001233 f+3 : 0.000817 f-3 : 0.001054 g0 : 0.000057 g : 0.000472 g+1 : 0.000095 g-1 : 0.000013 g+2 : 0.000055 g-2 : 0.000092 g+3 : 0.000049 g-3 : 0.000049 g+4 : 0.000032 g-4 : 0.000030 7 C s : 3.234853 s : 3.234853 pz : 0.959637 p : 2.935687 px : 0.994012 py : 0.982038 dz2 : 0.015242 d : 0.059915 dxz : 0.012714 dyz : 0.013652 dx2y2 : 0.011088 dxy : 0.007219 f0 : 0.001006 f : 0.005434 f+1 : 0.000805 f-1 : 0.000893 f+2 : 0.000843 f-2 : 0.000983 f+3 : 0.000385 f-3 : 0.000520 g0 : 0.000056 g : 0.000441 g+1 : 0.000089 g-1 : 0.000011 g+2 : 0.000063 g-2 : 0.000097 g+3 : 0.000042 g-3 : 0.000035 g+4 : 0.000015 g-4 : 0.000033 8 C s : 3.267547 s : 3.267547 pz : 0.974194 p : 2.810092 px : 0.871476 py : 0.964422 dz2 : 0.023325 d : 0.116097 dxz : 0.022019 dyz : 0.017202 dx2y2 : 0.022261 dxy : 0.031292 f0 : 0.000874 f : 0.007092 f+1 : 0.000945 f-1 : 0.001068 f+2 : 0.001379 f-2 : 0.000604 f+3 : 0.001123 f-3 : 0.001099 g0 : 0.000035 g : 0.000429 g+1 : 0.000033 g-1 : 0.000069 g+2 : 0.000062 g-2 : 0.000051 g+3 : 0.000044 g-3 : 0.000024 g+4 : 0.000048 g-4 : 0.000064 9 C s : 3.267223 s : 3.267223 pz : 0.941450 p : 2.811076 px : 0.888476 py : 0.981150 dz2 : 0.021133 d : 0.116226 dxz : 0.031004 dyz : 0.013956 dx2y2 : 0.025838 dxy : 0.024295 f0 : 0.001165 f : 0.007083 f+1 : 0.001017 f-1 : 0.000890 f+2 : 0.001100 f-2 : 0.000898 f+3 : 0.000712 f-3 : 0.001300 g0 : 0.000048 g : 0.000428 g+1 : 0.000046 g-1 : 0.000043 g+2 : 0.000070 g-2 : 0.000054 g+3 : 0.000027 g-3 : 0.000027 g+4 : 0.000050 g-4 : 0.000064 10 H s : 0.847980 s : 0.847980 pz : 0.013316 p : 0.043273 px : 0.013024 py : 0.016934 dz2 : 0.000291 d : 0.003771 dxz : 0.001375 dyz : 0.000092 dx2y2 : 0.000564 dxy : 0.001450 f0 : 0.000003 f : 0.000029 f+1 : 0.000003 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000013 11 H s : 0.857429 s : 0.857429 pz : 0.015805 p : 0.046181 px : 0.013749 py : 0.016626 dz2 : 0.001198 d : 0.003886 dxz : 0.000995 dyz : 0.000767 dx2y2 : 0.000533 dxy : 0.000393 f0 : 0.000011 f : 0.000029 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000001 12 H s : 0.868566 s : 0.868566 pz : 0.014655 p : 0.043864 px : 0.011860 py : 0.017349 dz2 : 0.001118 d : 0.003749 dxz : 0.000911 dyz : 0.000770 dx2y2 : 0.000540 dxy : 0.000410 f0 : 0.000011 f : 0.000029 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.850819 s : 0.850819 pz : 0.016386 p : 0.050112 px : 0.017919 py : 0.015807 dz2 : 0.001545 d : 0.004392 dxz : 0.000724 dyz : 0.000518 dx2y2 : 0.001073 dxy : 0.000532 f0 : 0.000012 f : 0.000039 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000009 f-2 : 0.000005 f+3 : 0.000002 f-3 : 0.000004 14 H s : 0.868761 s : 0.868761 pz : 0.018379 p : 0.044241 px : 0.013058 py : 0.012804 dz2 : 0.000419 d : 0.003826 dxz : 0.000634 dyz : 0.000729 dx2y2 : 0.001385 dxy : 0.000659 f0 : 0.000003 f : 0.000029 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000008 15 H s : 0.868712 s : 0.868712 pz : 0.018148 p : 0.044281 px : 0.012805 py : 0.013328 dz2 : 0.000237 d : 0.003828 dxz : 0.000413 dyz : 0.001084 dx2y2 : 0.001172 dxy : 0.000923 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000010 16 H s : 0.850845 s : 0.850845 pz : 0.016205 p : 0.049857 px : 0.018038 py : 0.015613 dz2 : 0.001353 d : 0.004387 dxz : 0.001182 dyz : 0.000532 dx2y2 : 0.000563 dxy : 0.000756 f0 : 0.000011 f : 0.000039 f+1 : 0.000005 f-1 : 0.000004 f+2 : 0.000005 f-2 : 0.000010 f+3 : 0.000002 f-3 : 0.000001 17 H s : 0.868878 s : 0.868878 pz : 0.013645 p : 0.043948 px : 0.012856 py : 0.017448 dz2 : 0.001206 d : 0.003756 dxz : 0.000608 dyz : 0.000645 dx2y2 : 0.000744 dxy : 0.000553 f0 : 0.000007 f : 0.000029 f+1 : 0.000004 f-1 : 0.000004 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000003 18 H s : 0.848135 s : 0.848135 pz : 0.012797 p : 0.043202 px : 0.013580 py : 0.016825 dz2 : 0.000245 d : 0.003771 dxz : 0.001325 dyz : 0.000195 dx2y2 : 0.000743 dxy : 0.001263 f0 : 0.000003 f : 0.000029 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000007 f-3 : 0.000007 19 H s : 0.857872 s : 0.857872 pz : 0.013739 p : 0.046199 px : 0.015329 py : 0.017131 dz2 : 0.001251 d : 0.003894 dxz : 0.000733 dyz : 0.000672 dx2y2 : 0.000702 dxy : 0.000537 f0 : 0.000008 f : 0.000029 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000008 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000003 20 H s : 0.837914 s : 0.837914 pz : 0.014013 p : 0.041208 px : 0.014571 py : 0.012624 dz2 : 0.000233 d : 0.004211 dxz : 0.000357 dyz : 0.001464 dx2y2 : 0.001311 dxy : 0.000847 f0 : 0.000006 f : 0.000038 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000006 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000014 21 H s : 0.861414 s : 0.861414 pz : 0.015131 p : 0.044253 px : 0.016484 py : 0.012639 dz2 : 0.001330 d : 0.004379 dxz : 0.001273 dyz : 0.000707 dx2y2 : 0.000620 dxy : 0.000450 f0 : 0.000013 f : 0.000039 f+1 : 0.000007 f-1 : 0.000003 f+2 : 0.000007 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000002 22 H s : 0.863846 s : 0.863846 pz : 0.014878 p : 0.044555 px : 0.016961 py : 0.012717 dz2 : 0.001485 d : 0.004406 dxz : 0.000710 dyz : 0.000681 dx2y2 : 0.001083 dxy : 0.000447 f0 : 0.000011 f : 0.000039 f+1 : 0.000005 f-1 : 0.000003 f+2 : 0.000011 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000002 23 H s : 0.837594 s : 0.837594 pz : 0.013990 p : 0.041578 px : 0.015301 py : 0.012287 dz2 : 0.000221 d : 0.004231 dxz : 0.000108 dyz : 0.001710 dx2y2 : 0.000777 dxy : 0.001415 f0 : 0.000006 f : 0.000038 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000010 f-2 : 0.000001 f+3 : 0.000009 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.249200 1 C : 0.085919 2 C : -0.055103 3 C : 0.120618 4 C : 0.120725 5 C : -0.055283 6 C : 0.085760 7 C : 0.249153 8 C : 0.169645 9 C : 0.169892 10 H : -0.109702 11 H : -0.111967 12 H : -0.082877 13 H : -0.047539 14 H : -0.086806 15 H : -0.086837 16 H : -0.047447 17 H : -0.082822 18 H : -0.109691 19 H : -0.111867 20 H : -0.065841 21 H : -0.065533 22 H : -0.065829 23 H : -0.065766 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.619535 s : 2.619535 pz : 0.931223 p : 2.760743 px : 0.982333 py : 0.847187 dz2 : 0.086795 d : 0.337559 dxz : 0.066679 dyz : 0.059567 dx2y2 : 0.085147 dxy : 0.039372 f0 : 0.002571 f : 0.031192 f+1 : 0.007222 f-1 : 0.004124 f+2 : 0.004901 f-2 : 0.004872 f+3 : 0.004937 f-3 : 0.002566 g0 : 0.000090 g : 0.001772 g+1 : 0.000205 g-1 : 0.000236 g+2 : 0.000128 g-2 : 0.000331 g+3 : 0.000290 g-3 : 0.000149 g+4 : 0.000187 g-4 : 0.000156 1 C s : 2.609511 s : 2.609511 pz : 0.927992 p : 2.720773 px : 0.959975 py : 0.832807 dz2 : 0.100813 d : 0.534217 dxz : 0.139433 dyz : 0.061266 dx2y2 : 0.114893 dxy : 0.117811 f0 : 0.005153 f : 0.047082 f+1 : 0.009136 f-1 : 0.004334 f+2 : 0.008250 f-2 : 0.005148 f+3 : 0.006315 f-3 : 0.008745 g0 : 0.000139 g : 0.002497 g+1 : 0.000305 g-1 : 0.000220 g+2 : 0.000203 g-2 : 0.000370 g+3 : 0.000414 g-3 : 0.000142 g+4 : 0.000307 g-4 : 0.000398 2 C s : 2.539332 s : 2.539332 pz : 0.902832 p : 2.740618 px : 0.920916 py : 0.916871 dz2 : 0.129369 d : 0.703589 dxz : 0.130884 dyz : 0.142776 dx2y2 : 0.161263 dxy : 0.139297 f0 : 0.010665 f : 0.069430 f+1 : 0.008466 f-1 : 0.007166 f+2 : 0.010904 f-2 : 0.009178 f+3 : 0.009135 f-3 : 0.013916 g0 : 0.000210 g : 0.002133 g+1 : 0.000258 g-1 : 0.000194 g+2 : 0.000228 g-2 : 0.000199 g+3 : 0.000309 g-3 : 0.000112 g+4 : 0.000325 g-4 : 0.000299 3 C s : 2.600207 s : 2.600207 pz : 0.792311 p : 2.714659 px : 1.006180 py : 0.916168 dz2 : 0.039127 d : 0.511971 dxz : 0.069883 dyz : 0.068510 dx2y2 : 0.140878 dxy : 0.193573 f0 : 0.003448 f : 0.050086 f+1 : 0.003826 f-1 : 0.003127 f+2 : 0.009927 f-2 : 0.003254 f+3 : 0.008784 f-3 : 0.017720 g0 : 0.000163 g : 0.002459 g+1 : 0.000344 g-1 : 0.000218 g+2 : 0.000314 g-2 : 0.000229 g+3 : 0.000210 g-3 : 0.000111 g+4 : 0.000433 g-4 : 0.000437 4 C s : 2.600214 s : 2.600214 pz : 0.791756 p : 2.714676 px : 0.999083 py : 0.923837 dz2 : 0.047002 d : 0.511843 dxz : 0.085948 dyz : 0.049495 dx2y2 : 0.147813 dxy : 0.181585 f0 : 0.002729 f : 0.050084 f+1 : 0.003933 f-1 : 0.004095 f+2 : 0.008533 f-2 : 0.004844 f+3 : 0.009496 f-3 : 0.016454 g0 : 0.000218 g : 0.002459 g+1 : 0.000351 g-1 : 0.000150 g+2 : 0.000264 g-2 : 0.000282 g+3 : 0.000197 g-3 : 0.000163 g+4 : 0.000271 g-4 : 0.000563 5 C s : 2.539332 s : 2.539332 pz : 0.905745 p : 2.740599 px : 0.918079 py : 0.916776 dz2 : 0.123915 d : 0.703775 dxz : 0.120929 dyz : 0.148477 dx2y2 : 0.157657 dxy : 0.152797 f0 : 0.008495 f : 0.069443 f+1 : 0.008917 f-1 : 0.008369 f+2 : 0.011226 f-2 : 0.008808 f+3 : 0.009221 f-3 : 0.014409 g0 : 0.000204 g : 0.002134 g+1 : 0.000223 g-1 : 0.000174 g+2 : 0.000236 g-2 : 0.000188 g+3 : 0.000236 g-3 : 0.000259 g+4 : 0.000345 g-4 : 0.000268 6 C s : 2.609491 s : 2.609491 pz : 0.957810 p : 2.720850 px : 0.935195 py : 0.827846 dz2 : 0.102794 d : 0.534315 dxz : 0.153886 dyz : 0.090851 dx2y2 : 0.089078 dxy : 0.097706 f0 : 0.008286 f : 0.047084 f+1 : 0.007203 f-1 : 0.005180 f+2 : 0.008943 f-2 : 0.005524 f+3 : 0.006303 f-3 : 0.005646 g0 : 0.000237 g : 0.002498 g+1 : 0.000311 g-1 : 0.000202 g+2 : 0.000464 g-2 : 0.000341 g+3 : 0.000242 g-3 : 0.000214 g+4 : 0.000223 g-4 : 0.000265 7 C s : 2.619549 s : 2.619549 pz : 0.952816 p : 2.760792 px : 0.959380 py : 0.848595 dz2 : 0.087457 d : 0.337545 dxz : 0.084774 dyz : 0.072310 dx2y2 : 0.060709 dxy : 0.032294 f0 : 0.005629 f : 0.031190 f+1 : 0.005677 f-1 : 0.004969 f+2 : 0.005988 f-2 : 0.004272 f+3 : 0.002813 f-3 : 0.001842 g0 : 0.000207 g : 0.001772 g+1 : 0.000179 g-1 : 0.000220 g+2 : 0.000415 g-2 : 0.000301 g+3 : 0.000169 g-3 : 0.000089 g+4 : 0.000053 g-4 : 0.000139 8 C s : 2.536126 s : 2.536126 pz : 0.898832 p : 2.706938 px : 0.884191 py : 0.923915 dz2 : 0.113980 d : 0.534044 dxz : 0.103701 dyz : 0.083682 dx2y2 : 0.112242 dxy : 0.120439 f0 : 0.006403 f : 0.051909 f+1 : 0.007473 f-1 : 0.007171 f+2 : 0.009244 f-2 : 0.006063 f+3 : 0.008080 f-3 : 0.007475 g0 : 0.000076 g : 0.001337 g+1 : 0.000197 g-1 : 0.000131 g+2 : 0.000178 g-2 : 0.000112 g+3 : 0.000179 g-3 : 0.000146 g+4 : 0.000124 g-4 : 0.000194 9 C s : 2.536157 s : 2.536157 pz : 0.889263 p : 2.706940 px : 0.890405 py : 0.927272 dz2 : 0.112437 d : 0.533778 dxz : 0.133249 dyz : 0.070307 dx2y2 : 0.125715 dxy : 0.092071 f0 : 0.007781 f : 0.051897 f+1 : 0.008278 f-1 : 0.006823 f+2 : 0.007053 f-2 : 0.008034 f+3 : 0.005356 f-3 : 0.008573 g0 : 0.000196 g : 0.001337 g+1 : 0.000155 g-1 : 0.000085 g+2 : 0.000205 g-2 : 0.000159 g+3 : 0.000117 g-3 : 0.000133 g+4 : 0.000074 g-4 : 0.000211 10 H s : 0.811658 s : 0.811658 pz : 0.063880 p : 0.238350 px : 0.108676 py : 0.065793 dz2 : 0.006014 d : 0.058096 dxz : 0.019393 dyz : 0.001031 dx2y2 : 0.012683 dxy : 0.018975 f0 : 0.000171 f : 0.001599 f+1 : 0.000269 f-1 : 0.000024 f+2 : 0.000326 f-2 : 0.000061 f+3 : 0.000254 f-3 : 0.000494 11 H s : 0.803750 s : 0.803750 pz : 0.100824 p : 0.248002 px : 0.067935 py : 0.079243 dz2 : 0.017872 d : 0.058621 dxz : 0.014720 dyz : 0.014041 dx2y2 : 0.006450 dxy : 0.005539 f0 : 0.000437 f : 0.001594 f+1 : 0.000239 f-1 : 0.000283 f+2 : 0.000292 f-2 : 0.000251 f+3 : 0.000035 f-3 : 0.000057 12 H s : 0.792334 s : 0.792334 pz : 0.098710 p : 0.229536 px : 0.057487 py : 0.073339 dz2 : 0.017736 d : 0.059392 dxz : 0.014944 dyz : 0.013907 dx2y2 : 0.007000 dxy : 0.005804 f0 : 0.000413 f : 0.001615 f+1 : 0.000249 f-1 : 0.000271 f+2 : 0.000316 f-2 : 0.000257 f+3 : 0.000042 f-3 : 0.000068 13 H s : 0.742293 s : 0.742293 pz : 0.089985 p : 0.239124 px : 0.070206 py : 0.078934 dz2 : 0.020330 d : 0.064455 dxz : 0.011859 dyz : 0.012760 dx2y2 : 0.012286 dxy : 0.007220 f0 : 0.000394 f : 0.001665 f+1 : 0.000171 f-1 : 0.000272 f+2 : 0.000366 f-2 : 0.000254 f+3 : 0.000068 f-3 : 0.000140 14 H s : 0.794432 s : 0.794432 pz : 0.069878 p : 0.231519 px : 0.072675 py : 0.088966 dz2 : 0.006288 d : 0.059216 dxz : 0.007984 dyz : 0.011268 dx2y2 : 0.020073 dxy : 0.013604 f0 : 0.000138 f : 0.001639 f+1 : 0.000124 f-1 : 0.000183 f+2 : 0.000100 f-2 : 0.000301 f+3 : 0.000305 f-3 : 0.000487 15 H s : 0.794434 s : 0.794434 pz : 0.066605 p : 0.231537 px : 0.063324 py : 0.101608 dz2 : 0.004498 d : 0.059227 dxz : 0.004482 dyz : 0.015179 dx2y2 : 0.018825 dxy : 0.016243 f0 : 0.000207 f : 0.001639 f+1 : 0.000059 f-1 : 0.000136 f+2 : 0.000121 f-2 : 0.000252 f+3 : 0.000287 f-3 : 0.000577 16 H s : 0.742367 s : 0.742367 pz : 0.096507 p : 0.238991 px : 0.060323 py : 0.082161 dz2 : 0.019507 d : 0.064424 dxz : 0.015074 dyz : 0.014234 dx2y2 : 0.007143 dxy : 0.008465 f0 : 0.000412 f : 0.001665 f+1 : 0.000198 f-1 : 0.000329 f+2 : 0.000244 f-2 : 0.000347 f+3 : 0.000079 f-3 : 0.000055 17 H s : 0.792304 s : 0.792304 pz : 0.085989 p : 0.229512 px : 0.064687 py : 0.078836 dz2 : 0.016882 d : 0.059391 dxz : 0.011383 dyz : 0.012274 dx2y2 : 0.009858 dxy : 0.008994 f0 : 0.000278 f : 0.001615 f+1 : 0.000204 f-1 : 0.000275 f+2 : 0.000349 f-2 : 0.000263 f+3 : 0.000094 f-3 : 0.000152 18 H s : 0.811635 s : 0.811635 pz : 0.059009 p : 0.238359 px : 0.108851 py : 0.070499 dz2 : 0.004742 d : 0.058098 dxz : 0.019456 dyz : 0.002080 dx2y2 : 0.014278 dxy : 0.017541 f0 : 0.000209 f : 0.001599 f+1 : 0.000190 f-1 : 0.000041 f+2 : 0.000265 f-2 : 0.000131 f+3 : 0.000383 f-3 : 0.000380 19 H s : 0.803858 s : 0.803858 pz : 0.088470 p : 0.247818 px : 0.075067 py : 0.084281 dz2 : 0.017719 d : 0.058598 dxz : 0.011247 dyz : 0.012520 dx2y2 : 0.009159 dxy : 0.007952 f0 : 0.000325 f : 0.001593 f+1 : 0.000186 f-1 : 0.000291 f+2 : 0.000345 f-2 : 0.000254 f+3 : 0.000073 f-3 : 0.000119 20 H s : 0.770031 s : 0.770031 pz : 0.062521 p : 0.231893 px : 0.069282 py : 0.100091 dz2 : 0.004466 d : 0.062252 dxz : 0.004188 dyz : 0.019289 dx2y2 : 0.018946 dxy : 0.015364 f0 : 0.000225 f : 0.001664 f+1 : 0.000063 f-1 : 0.000145 f+2 : 0.000200 f-2 : 0.000227 f+3 : 0.000267 f-3 : 0.000538 21 H s : 0.764704 s : 0.764704 pz : 0.098768 p : 0.235992 px : 0.061269 py : 0.075955 dz2 : 0.020539 d : 0.063161 dxz : 0.016141 dyz : 0.014723 dx2y2 : 0.006354 dxy : 0.005404 f0 : 0.000521 f : 0.001676 f+1 : 0.000272 f-1 : 0.000295 f+2 : 0.000252 f-2 : 0.000258 f+3 : 0.000029 f-3 : 0.000049 22 H s : 0.764714 s : 0.764714 pz : 0.089033 p : 0.236261 px : 0.075129 py : 0.072099 dz2 : 0.019750 d : 0.063179 dxz : 0.012722 dyz : 0.012305 dx2y2 : 0.011596 dxy : 0.006805 f0 : 0.000391 f : 0.001676 f+1 : 0.000280 f-1 : 0.000179 f+2 : 0.000395 f-2 : 0.000234 f+3 : 0.000109 f-3 : 0.000088 23 H s : 0.769958 s : 0.769958 pz : 0.061170 p : 0.231883 px : 0.061970 py : 0.108742 dz2 : 0.004443 d : 0.062261 dxz : 0.000827 dyz : 0.021940 dx2y2 : 0.015250 dxy : 0.019801 f0 : 0.000229 f : 0.001664 f+1 : 0.000047 f-1 : 0.000158 f+2 : 0.000340 f-2 : 0.000051 f+3 : 0.000423 f-3 : 0.000416 ***************************** * 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 6.2363 6.0000 -0.2363 3.9247 3.9247 -0.0000 1 C 6.1181 6.0000 -0.1181 3.9314 3.9314 -0.0000 2 C 5.9607 6.0000 0.0393 3.7768 3.7768 -0.0000 3 C 6.1472 6.0000 -0.1472 3.9322 3.9322 -0.0000 4 C 6.1437 6.0000 -0.1437 3.9279 3.9279 -0.0000 5 C 5.9649 6.0000 0.0351 3.7776 3.7776 0.0000 6 C 6.1170 6.0000 -0.1170 3.9303 3.9303 -0.0000 7 C 6.2363 6.0000 -0.2363 3.9245 3.9245 0.0000 8 C 6.2013 6.0000 -0.2013 3.8366 3.8366 -0.0000 9 C 6.2020 6.0000 -0.2020 3.8435 3.8435 -0.0000 10 H 0.8951 1.0000 0.1049 1.0215 1.0215 0.0000 11 H 0.9075 1.0000 0.0925 1.0385 1.0385 -0.0000 12 H 0.9162 1.0000 0.0838 1.0340 1.0340 -0.0000 13 H 0.9054 1.0000 0.0946 1.0277 1.0277 -0.0000 14 H 0.9169 1.0000 0.0831 1.0408 1.0408 0.0000 15 H 0.9169 1.0000 0.0831 1.0405 1.0405 0.0000 16 H 0.9051 1.0000 0.0949 1.0274 1.0274 -0.0000 17 H 0.9166 1.0000 0.0834 1.0342 1.0342 -0.0000 18 H 0.8951 1.0000 0.1049 1.0212 1.0212 0.0000 19 H 0.9080 1.0000 0.0920 1.0386 1.0386 0.0000 20 H 0.8834 1.0000 0.1166 1.0018 1.0018 -0.0000 21 H 0.9101 1.0000 0.0899 1.0281 1.0281 -0.0000 22 H 0.9128 1.0000 0.0872 1.0295 1.0295 0.0000 23 H 0.8834 1.0000 0.1166 1.0030 1.0030 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8709 B( 0-C , 10-H ) : 0.9824 B( 0-C , 11-H ) : 0.9890 B( 1-C , 2-C ) : 0.9842 B( 1-C , 12-H ) : 0.9890 B( 2-C , 3-C ) : 0.9706 B( 2-C , 9-C ) : 0.8877 B( 2-C , 13-H ) : 0.9286 B( 3-C , 4-C ) : 1.8520 B( 3-C , 14-H ) : 0.9905 B( 4-C , 5-C ) : 0.9692 B( 4-C , 15-H ) : 0.9906 B( 5-C , 6-C ) : 0.9848 B( 5-C , 8-C ) : 0.8876 B( 5-C , 16-H ) : 0.9284 B( 6-C , 7-C ) : 1.8705 B( 6-C , 17-H ) : 0.9891 B( 7-C , 18-H ) : 0.9822 B( 7-C , 19-H ) : 0.9895 B( 8-C , 9-C ) : 0.9164 B( 8-C , 20-H ) : 0.9930 B( 8-C , 21-H ) : 0.9789 B( 9-C , 22-H ) : 0.9794 B( 9-C , 23-H ) : 0.9943 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 58 sec Total time .... 118.221 sec Sum of individual times .... 112.516 sec ( 95.2%) SCF preparation .... 0.811 sec ( 0.7%) Fock matrix formation .... 99.760 sec ( 84.4%) Startup .... 0.339 sec ( 0.3% of F) Split-RI-J .... 82.344 sec ( 82.5% of F) XC integration .... 21.208 sec ( 21.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.477 sec ( 11.7% of XC) Density eval. .... 7.011 sec ( 33.1% of XC) XC-Functional eval. .... 0.082 sec ( 0.4% of XC) XC-Potential eval. .... 9.102 sec ( 42.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.120 sec ( 0.9%) Total Energy calculation .... 0.523 sec ( 0.4%) Population analysis .... 0.510 sec ( 0.4%) Orbital Transformation .... 1.114 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.571 sec ( 3.9%) SOSCF solution .... 4.107 sec ( 3.5%) Finished LeanSCF after 118.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 210.6 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 ... ( 0.0078, -0.1652, 0.1192) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 6.2 sec) Calculating integrals ... SD/FC/EFG integrals done ( 5.8 sec) Property integrals calculated in 12.3 sec Maximum memory used throughout the entire PROPINT-calculation: 216.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.052684146357 ------------------------- -------------------- ************************************************************ * 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 ... 0.007832 -0.165225 0.119174 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 ( 36 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 36 Total number of triplet perturbations ... 84 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 ... 36 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.1773e-17 ( 3.3 sec 36/ 36 done) CP-SCF equations solved in 3.4 sec Response densities calculated in 2.0 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 ... 84 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 7.6028e-01 ( 43.9 sec 0/ 84 done) ITERATION 1: ||err||_max = 8.4979e-02 ( 43.7 sec 0/ 84 done) ITERATION 2: ||err||_max = 2.2912e-02 ( 47.8 sec 0/ 84 done) ITERATION 3: ||err||_max = 1.9536e-03 ( 47.3 sec 1/ 84 done) ITERATION 4: ||err||_max = 2.4954e-04 ( 43.8 sec 72/ 84 done) ITERATION 5: ||err||_max = 4.8585e-05 ( 5.8 sec 84/ 84 done) CP-SCF equations solved in 232.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2896.6 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 ... 0.007832 -0.165225 0.119174 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, 66 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 : -389.0526841463573078 Eh Basis : AO X Y Z Electronic contribution: 0.130440117 -2.035721035 -2.214479737 Nuclear contribution : -0.101873648 2.149011196 2.123449133 ----------------------------------------- Total Dipole Moment : 0.028566469 0.113290161 -0.091030604 ----------------------------------------- Magnitude (a.u.) : 0.148112371 Magnitude (Debye) : 0.376471729 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.122842 0.023140 0.020286 Rotational constants in MHz : 3682.712497 693.709613 608.146895 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000287 -0.024563 0.146061 x,y,z [Debye]: 0.000730 -0.062435 0.371258 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 66 ---- Number of nuclear pairs to calculate DSO terms: 66 Number of nuclear pairs to calculate PSO terms: 66 Number of nuclear pairs to calculate FC terms: 66 Number of nuclear pairs to calculate SD terms: 66 Number of nuclear pairs to calculate SD/FC terms: 66 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 1.0 sec) Processing PSO nuclear pairs ... done ( 2.1 sec) Processing SD/FC nuclear pairs ... done ( 4.1 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8741 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5153 1.2658 2.7435 6.1936 -5.6845 2.2084 10.8739 1.5147 -2.4541 Paramagnetic contribution to J (Hz): 2.7700 -1.0245 -1.9966 -5.3030 5.0220 -1.1388 -9.0567 -0.5376 3.0924 Fermi-contact contribution to J (Hz): 2.2720 0.0000 0.0000 0.0000 2.2720 0.0000 0.0000 0.0000 2.2720 Spin-dipolar contribution to J (Hz): 0.6017 -0.6307 -0.9393 0.4091 0.0509 0.4265 0.7873 0.2852 0.4051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.7987 0.5807 0.2126 0.5807 2.1115 -2.3722 0.2126 -2.3722 -0.3124 Total spin-spin coupling tensor J (Hz): 2.3296 0.1913 0.0202 1.8804 3.7720 -0.8761 2.8171 -1.1099 3.0031 Diagonalized JT*J matrix: J[10,11](DSO) -8.003 -6.486 4.836 iso= -3.218 J[10,11](PSO) 8.073 5.254 -2.443 iso= 3.628 J[10,11](FC) 2.272 2.272 2.272 iso= 2.272 J[10,11](SD) 0.722 -0.173 0.509 iso= 0.353 J[10,11](SD/FC) -2.173 3.589 -1.415 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 0.890 4.456 3.758 iso= 3.035 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4372 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5432 -0.0303 -0.0001 -3.7631 -0.6787 0.7752 -6.2427 1.3241 -0.1401 Paramagnetic contribution to J (Hz): 0.2731 -0.6842 -1.1520 3.3398 0.3844 -0.5017 5.5710 -1.0921 -0.0622 Fermi-contact contribution to J (Hz): 11.4529 0.0000 0.0000 0.0000 11.4529 0.0000 0.0000 0.0000 11.4529 Spin-dipolar contribution to J (Hz): 0.0751 0.1630 0.3028 -0.2881 -0.0973 0.0917 -0.4431 0.1544 0.0226 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0309 0.1737 0.2415 0.1737 0.0412 -0.0933 0.2415 -0.0933 -0.0103 Total spin-spin coupling tensor J (Hz): 11.2271 -0.3777 -0.6078 -0.5377 11.1025 0.2719 -0.8732 0.2931 11.2629 Diagonalized JT*J matrix: J[10,12](DSO) -3.658 -1.460 3.756 iso= -0.454 J[10,12](PSO) 2.437 0.966 -2.807 iso= 0.198 J[10,12](FC) 11.453 11.453 11.453 iso= 11.453 J[10,12](SD) -0.005 -0.175 0.181 iso= 0.000 J[10,12](SD/FC) 0.241 0.113 -0.354 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 10.467 10.896 12.229 iso= 11.198 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0933 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5801 -0.1305 -0.1806 1.1675 -2.4821 -0.2312 -2.4072 0.1240 -2.1779 Paramagnetic contribution to J (Hz): -0.4345 0.1429 0.1355 -1.1914 2.3713 0.2490 2.2898 -0.1128 2.1098 Fermi-contact contribution to J (Hz): -3.0911 0.0000 0.0000 0.0000 -3.0911 0.0000 0.0000 0.0000 -3.0911 Spin-dipolar contribution to J (Hz): 0.0374 0.0032 -0.0037 0.0164 0.0250 0.0147 -0.0026 0.0559 0.0110 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6324 -0.1466 -0.2539 -0.1466 0.1203 0.4200 -0.2539 0.4200 0.5120 Total spin-spin coupling tensor J (Hz): -3.5404 -0.1310 -0.3027 -0.1541 -3.0566 0.4525 -0.3739 0.4870 -2.6362 Diagonalized JT*J matrix: J[10,13](DSO) -1.698 -1.841 -0.541 iso= -1.360 J[10,13](PSO) 1.682 1.751 0.614 iso= 1.349 J[10,13](FC) -3.091 -3.091 -3.091 iso= -3.091 J[10,13](SD) 0.045 -0.002 0.031 iso= 0.024 J[10,13](SD/FC) 0.831 -0.164 -0.667 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -2.232 -3.348 -3.653 iso= -3.078 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4756 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3209 0.0634 0.0686 -2.4521 -0.3062 0.1141 -0.7234 0.1600 -0.9761 Paramagnetic contribution to J (Hz): 0.3919 -0.1637 -0.0758 2.3494 0.3161 -0.0879 0.6906 -0.1233 0.9228 Fermi-contact contribution to J (Hz): 0.1249 0.0000 0.0000 0.0000 0.1249 0.0000 0.0000 0.0000 0.1249 Spin-dipolar contribution to J (Hz): -0.0083 0.0044 -0.0108 -0.0002 -0.0244 0.0198 0.0058 -0.0411 0.0164 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0041 0.0109 0.0109 0.0109 0.0083 -0.0169 0.0109 -0.0169 -0.0042 Total spin-spin coupling tensor J (Hz): 0.1834 -0.0851 -0.0071 -0.0920 0.1186 0.0292 -0.0161 -0.0213 0.0838 Diagonalized JT*J matrix: J[10,14](DSO) -1.453 -0.997 0.847 iso= -0.534 J[10,14](PSO) 1.396 0.931 -0.696 iso= 0.544 J[10,14](FC) 0.125 0.125 0.125 iso= 0.125 J[10,14](SD) -0.020 0.019 -0.016 iso= -0.005 J[10,14](SD/FC) 0.009 0.005 -0.014 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.057 0.083 0.246 iso= 0.129 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8469 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0806 0.0186 0.3385 -0.5534 -1.5353 -0.2598 2.9491 -0.1915 -0.9851 Paramagnetic contribution to J (Hz): 0.0880 -0.0353 -0.2217 0.5304 1.4124 0.2306 -2.7773 0.1702 0.8902 Fermi-contact contribution to J (Hz): -0.0181 0.0000 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0000 -0.0181 Spin-dipolar contribution to J (Hz): -0.0402 0.0191 0.0107 -0.0134 -0.0061 -0.0250 -0.0458 -0.0044 -0.0346 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1805 0.0687 -0.0971 0.0687 0.1283 0.0399 -0.0971 0.0399 0.0520 Total spin-spin coupling tensor J (Hz): -0.0703 0.0712 0.0305 0.0323 -0.0188 -0.0142 0.0289 0.0142 -0.0956 Diagonalized JT*J matrix: J[10,22](DSO) -0.212 -0.196 -2.032 iso= -0.813 J[10,22](PSO) 0.283 0.198 1.910 iso= 0.797 J[10,22](FC) -0.018 -0.018 -0.018 iso= -0.018 J[10,22](SD) -0.038 -0.016 -0.027 iso= -0.027 J[10,22](SD/FC) -0.008 -0.034 0.042 iso= -0.000 --------------- --------------- --------------- --------------- J[10,22](Total) 0.006 -0.066 -0.124 iso= -0.062 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0192 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3480 0.1438 0.3116 2.5575 -1.4581 0.3326 0.9192 -0.0512 -1.5539 Paramagnetic contribution to J (Hz): -0.1781 -0.0856 -0.2651 -2.4551 1.3523 -0.3285 -0.8449 0.0416 1.4404 Fermi-contact contribution to J (Hz): 0.0971 0.0000 0.0000 0.0000 0.0971 0.0000 0.0000 0.0000 0.0971 Spin-dipolar contribution to J (Hz): -0.0357 0.0080 0.0158 -0.0250 -0.0095 -0.0135 -0.0311 -0.0179 -0.0249 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1770 -0.0665 -0.0283 -0.0665 0.0500 -0.0139 -0.0283 -0.0139 0.1269 Total spin-spin coupling tensor J (Hz): 0.0543 -0.0002 0.0341 0.0109 0.0318 -0.0232 0.0149 -0.0415 0.0856 Diagonalized JT*J matrix: J[10,23](DSO) -2.146 0.964 -1.481 iso= -0.888 J[10,23](PSO) 2.006 -0.799 1.407 iso= 0.872 J[10,23](FC) 0.097 0.097 0.097 iso= 0.097 J[10,23](SD) -0.021 -0.035 -0.014 iso= -0.023 J[10,23](SD/FC) 0.075 -0.174 0.099 iso= -0.000 --------------- --------------- --------------- --------------- J[10,23](Total) 0.011 0.053 0.108 iso= 0.057 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1109 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0851 0.3664 0.3499 -0.1885 -3.1450 3.0722 -0.5832 3.2243 0.2096 Paramagnetic contribution to J (Hz): 5.5950 -0.5713 -0.7203 -0.1236 2.8894 -3.0394 0.0361 -3.1792 -0.5047 Fermi-contact contribution to J (Hz): 18.5998 0.0000 0.0000 0.0000 18.5998 0.0000 0.0000 0.0000 18.5998 Spin-dipolar contribution to J (Hz): 0.4659 -0.0628 -0.0360 -0.0340 0.0222 0.1281 0.0177 0.1221 0.1458 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7976 0.5923 0.7908 0.5923 0.3549 -0.0537 0.7908 -0.0537 0.4427 Total spin-spin coupling tensor J (Hz): 17.7779 0.3246 0.3845 0.2463 18.7214 0.1073 0.2614 0.1135 18.8932 Diagonalized JT*J matrix: J[11,12](DSO) -5.301 -5.015 1.296 iso= -3.007 J[11,12](PSO) 5.140 4.716 -1.876 iso= 2.660 J[11,12](FC) 18.600 18.600 18.600 iso= 18.600 J[11,12](SD) 0.465 -0.058 0.227 iso= 0.211 J[11,12](SD/FC) -1.269 0.433 0.836 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 17.634 18.676 19.083 iso= 18.464 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5342 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0432 -1.2783 -2.5163 0.9651 -2.2465 -0.7749 -2.2403 1.2737 0.5593 Paramagnetic contribution to J (Hz): 1.0900 1.2077 2.3096 -1.0497 2.0932 0.8500 1.9655 -1.2286 -0.5147 Fermi-contact contribution to J (Hz): -2.9045 0.0000 0.0000 0.0000 -2.9045 0.0000 0.0000 0.0000 -2.9045 Spin-dipolar contribution to J (Hz): -0.0444 -0.0722 0.0020 0.0411 0.0035 -0.0375 0.0011 0.0003 -0.0274 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4913 -0.1736 -0.3603 -0.1736 -0.2404 -0.1894 -0.3603 -0.1894 -0.2510 Total spin-spin coupling tensor J (Hz): -2.4108 -0.3164 -0.5650 -0.2170 -3.2948 -0.1518 -0.6340 -0.1439 -3.1383 Diagonalized JT*J matrix: J[11,13](DSO) 1.314 -1.993 -2.052 iso= -0.910 J[11,13](PSO) -1.049 1.827 1.890 iso= 0.890 J[11,13](FC) -2.905 -2.905 -2.905 iso= -2.905 J[11,13](SD) -0.040 0.014 -0.042 iso= -0.023 J[11,13](SD/FC) 0.627 -0.070 -0.558 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) -2.052 -3.126 -3.666 iso= -2.948 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3992 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9577 -0.1330 -0.5702 -1.2993 0.3126 1.8228 -0.4904 0.6024 -0.7725 Paramagnetic contribution to J (Hz): 1.9316 0.0601 0.5263 1.2158 -0.2548 -1.7409 0.4462 -0.5012 0.7555 Fermi-contact contribution to J (Hz): 0.0412 0.0000 0.0000 0.0000 0.0412 0.0000 0.0000 0.0000 0.0412 Spin-dipolar contribution to J (Hz): 0.0063 0.0607 -0.0032 -0.0190 0.0067 -0.0079 -0.0156 0.0122 -0.0292 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1091 0.0913 0.0247 0.0913 0.0700 0.0327 0.0247 0.0327 0.0390 Total spin-spin coupling tensor J (Hz): -0.0876 0.0791 -0.0225 -0.0112 0.1758 0.1067 -0.0351 0.1461 0.0340 Diagonalized JT*J matrix: J[11,14](DSO) -1.623 -2.004 1.210 iso= -0.806 J[11,14](PSO) 1.563 1.939 -1.069 iso= 0.811 J[11,14](FC) 0.041 0.041 0.041 iso= 0.041 J[11,14](SD) 0.007 -0.020 -0.003 iso= -0.005 J[11,14](SD/FC) -0.005 -0.035 0.040 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) -0.017 -0.079 0.219 iso= 0.041 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6658 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8557 -0.5949 -0.8597 1.4079 -0.7787 -0.2435 0.4343 -0.2036 -0.7210 Paramagnetic contribution to J (Hz): -0.7067 0.6131 0.8686 -1.4115 0.7018 0.2337 -0.4438 0.1884 0.6578 Fermi-contact contribution to J (Hz): 0.0220 0.0000 0.0000 0.0000 0.0220 0.0000 0.0000 0.0000 0.0220 Spin-dipolar contribution to J (Hz): 0.0186 0.0016 0.0014 0.0002 0.0059 0.0015 0.0018 0.0067 0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0065 0.0373 -0.0107 0.0373 -0.0030 0.0016 -0.0107 0.0016 0.0094 Total spin-spin coupling tensor J (Hz): 0.1832 0.0571 -0.0003 0.0339 -0.0519 -0.0066 -0.0184 -0.0068 -0.0204 Diagonalized JT*J matrix: J[11,20](DSO) -0.679 -0.910 0.945 iso= -0.215 J[11,20](PSO) 0.619 0.842 -0.809 iso= 0.218 J[11,20](FC) 0.022 0.022 0.022 iso= 0.022 J[11,20](SD) 0.010 0.007 0.018 iso= 0.012 J[11,20](SD/FC) 0.008 -0.021 0.013 iso= -0.000 --------------- --------------- --------------- --------------- J[11,20](Total) -0.020 -0.059 0.190 iso= 0.037 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5612 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5533 -0.6892 -0.7608 -0.6319 -0.1588 0.0436 1.6282 -0.6188 -0.7116 Paramagnetic contribution to J (Hz): -0.4205 0.6331 0.8074 0.5818 0.1152 -0.0535 -1.6001 0.6182 0.6322 Fermi-contact contribution to J (Hz): 0.0467 0.0000 0.0000 0.0000 0.0467 0.0000 0.0000 0.0000 0.0467 Spin-dipolar contribution to J (Hz): 0.0190 -0.0063 0.0036 -0.0003 0.0055 0.0079 0.0011 0.0008 0.0118 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0256 -0.0245 0.0202 -0.0245 0.0182 -0.0018 0.0202 -0.0018 0.0074 Total spin-spin coupling tensor J (Hz): 0.1729 -0.0869 0.0703 -0.0749 0.0269 -0.0039 0.0494 -0.0016 -0.0135 Diagonalized JT*J matrix: J[11,21](DSO) -0.652 -0.743 1.079 iso= -0.106 J[11,21](PSO) 0.593 0.669 -0.935 iso= 0.109 J[11,21](FC) 0.047 0.047 0.047 iso= 0.047 J[11,21](SD) 0.011 0.007 0.019 iso= 0.012 J[11,21](SD/FC) 0.007 -0.019 0.012 iso= 0.000 --------------- --------------- --------------- --------------- J[11,21](Total) 0.005 -0.040 0.221 iso= 0.062 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3202 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2600 -1.3924 -1.7208 -1.4808 3.4848 0.1962 3.0019 -1.8071 1.4111 Paramagnetic contribution to J (Hz): -1.5610 0.9414 1.9619 1.0230 -3.7835 -0.3130 -2.6633 1.6882 -1.8171 Fermi-contact contribution to J (Hz): -0.3540 0.0000 0.0000 0.0000 -0.3540 0.0000 0.0000 0.0000 -0.3540 Spin-dipolar contribution to J (Hz): 0.0159 -0.0708 0.1158 -0.0801 -0.0062 -0.0363 -0.0860 0.0328 -0.0212 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2433 -0.6844 0.2668 -0.6844 0.1175 -0.1978 0.2668 -0.1978 -0.3608 Total spin-spin coupling tensor J (Hz): 0.6042 -1.2062 0.6237 -1.2223 -0.5413 -0.3510 0.5194 -0.2838 -1.1420 Diagonalized JT*J matrix: J[11,22](DSO) 1.615 1.367 4.174 iso= 2.385 J[11,22](PSO) -2.085 -1.711 -3.365 iso= -2.387 J[11,22](FC) -0.354 -0.354 -0.354 iso= -0.354 J[11,22](SD) -0.015 -0.064 0.067 iso= -0.004 J[11,22](SD/FC) -0.324 -0.519 0.842 iso= 0.000 --------------- --------------- --------------- --------------- J[11,22](Total) -1.163 -1.281 1.365 iso= -0.360 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4700 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.6241 -0.8290 -2.1327 3.5117 1.5183 -1.4422 0.0860 -0.3700 1.6755 Paramagnetic contribution to J (Hz): -1.9122 1.0313 2.0135 -3.2307 -1.8700 1.4112 -0.1698 0.3291 -2.0820 Fermi-contact contribution to J (Hz): -0.1380 0.0000 0.0000 0.0000 -0.1380 0.0000 0.0000 0.0000 -0.1380 Spin-dipolar contribution to J (Hz): 0.0588 0.1046 -0.0056 -0.0456 0.0063 0.0306 -0.0785 0.0016 -0.0165 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3705 0.3987 -0.3094 0.3987 -0.1905 -0.1236 -0.3094 -0.1236 -0.1800 Total spin-spin coupling tensor J (Hz): 1.0032 0.7056 -0.4342 0.6341 -0.6739 -0.1240 -0.4717 -0.1629 -0.7409 Diagonalized JT*J matrix: J[11,23](DSO) 1.100 0.880 3.838 iso= 1.939 J[11,23](PSO) -1.521 -1.223 -3.121 iso= -1.955 J[11,23](FC) -0.138 -0.138 -0.138 iso= -0.138 J[11,23](SD) -0.009 -0.022 0.080 iso= 0.016 J[11,23](SD/FC) -0.268 -0.398 0.666 iso= 0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -0.837 -0.901 1.326 iso= -0.137 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5389 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1213 2.7238 3.3920 3.2446 0.1487 1.9090 -2.6900 -1.1726 -2.8975 Paramagnetic contribution to J (Hz): -1.5100 -2.2739 -3.2537 -2.7808 -0.3309 -1.8478 2.7706 1.2636 2.5352 Fermi-contact contribution to J (Hz): 3.3652 0.0000 0.0000 0.0000 3.3652 0.0000 0.0000 0.0000 3.3652 Spin-dipolar contribution to J (Hz): 0.1687 0.0976 0.0635 0.0036 -0.0121 0.0738 -0.0673 -0.0887 0.1315 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4634 0.4214 0.3101 0.4214 0.5573 0.2369 0.3101 0.2369 -0.0938 Total spin-spin coupling tensor J (Hz): 3.6817 0.9690 0.5120 0.8888 3.7281 0.3718 0.3234 0.2392 3.0406 Diagonalized JT*J matrix: J[12,13](DSO) -1.737 -2.672 3.782 iso= -0.209 J[12,13](PSO) 1.555 2.270 -3.131 iso= 0.231 J[12,13](FC) 3.365 3.365 3.365 iso= 3.365 J[12,13](SD) 0.070 0.094 0.124 iso= 0.096 J[12,13](SD/FC) -0.519 -0.124 0.643 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 2.733 2.934 4.783 iso= 3.483 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0864 0.7987 1.1209 -3.7602 1.6769 -3.1641 -0.4223 0.0221 1.1408 Paramagnetic contribution to J (Hz): -0.9153 -1.3033 -0.9298 3.2624 -1.5692 2.9815 0.6034 -0.2056 -1.4005 Fermi-contact contribution to J (Hz): -0.2497 0.0000 0.0000 0.0000 -0.2497 0.0000 0.0000 0.0000 -0.2497 Spin-dipolar contribution to J (Hz): 0.0747 -0.1485 0.0261 0.0426 0.0859 0.0271 0.0956 -0.0338 0.0453 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0841 -0.2427 0.0563 -0.2427 0.0694 -0.3292 0.0563 -0.3292 0.0148 Total spin-spin coupling tensor J (Hz): -0.0880 -0.8957 0.2734 -0.6979 0.0132 -0.4847 0.3330 -0.5465 -0.4492 Diagonalized JT*J matrix: J[12,14](DSO) 0.843 0.527 2.534 iso= 1.301 J[12,14](PSO) -1.145 -0.571 -2.169 iso= -1.295 J[12,14](FC) -0.250 -0.250 -0.250 iso= -0.250 J[12,14](SD) -0.007 0.102 0.111 iso= 0.069 J[12,14](SD/FC) -0.058 -0.159 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -0.616 -0.351 0.444 iso= -0.175 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8293 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1666 0.0361 1.1111 -1.7853 -1.1420 -1.0181 -0.0410 -0.0076 -1.2210 Paramagnetic contribution to J (Hz): -0.0804 -0.1037 -1.0796 1.7130 1.1278 1.0016 0.0711 0.0010 1.1780 Fermi-contact contribution to J (Hz): 0.0306 0.0000 0.0000 0.0000 0.0306 0.0000 0.0000 0.0000 0.0306 Spin-dipolar contribution to J (Hz): -0.0114 -0.0342 -0.0061 0.0246 0.0090 0.0071 -0.0081 -0.0098 0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0424 -0.0046 -0.0121 -0.0046 0.0103 -0.0313 -0.0121 -0.0313 0.0321 Total spin-spin coupling tensor J (Hz): 0.0631 -0.1064 0.0133 -0.0523 0.0358 -0.0406 0.0099 -0.0477 0.0216 Diagonalized JT*J matrix: J[12,15](DSO) -1.168 -1.353 0.325 iso= -0.732 J[12,15](PSO) 1.141 1.324 -0.239 iso= 0.742 J[12,15](FC) 0.031 0.031 0.031 iso= 0.031 J[12,15](SD) 0.001 -0.007 0.006 iso= -0.000 J[12,15](SD/FC) 0.014 -0.024 0.010 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.018 -0.029 0.132 iso= 0.040 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7403 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7315 0.6422 1.3717 0.9772 -0.7468 0.3447 -0.9823 -0.1343 -1.1478 Paramagnetic contribution to J (Hz): -0.6165 -0.6096 -1.3464 -0.9463 0.6934 -0.3353 1.0158 0.1506 1.0809 Fermi-contact contribution to J (Hz): -0.0661 0.0000 0.0000 0.0000 -0.0661 0.0000 0.0000 0.0000 -0.0661 Spin-dipolar contribution to J (Hz): 0.0026 0.0016 0.0073 -0.0021 -0.0010 0.0008 -0.0113 -0.0008 0.0070 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0814 0.0814 -0.0094 0.0814 0.0635 0.0204 -0.0094 0.0204 0.0179 Total spin-spin coupling tensor J (Hz): -0.0298 0.1156 0.0232 0.1103 -0.0570 0.0307 0.0128 0.0358 -0.1081 Diagonalized JT*J matrix: J[12,16](DSO) 0.961 -1.147 -0.977 iso= -0.388 J[12,16](PSO) -0.876 1.078 0.956 iso= 0.386 J[12,16](FC) -0.066 -0.066 -0.066 iso= -0.066 J[12,16](SD) 0.001 0.008 0.000 iso= 0.003 J[12,16](SD/FC) 0.056 0.017 -0.074 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) 0.076 -0.110 -0.160 iso= -0.065 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7629 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7408 0.5502 0.7721 0.1012 -2.4585 -0.0682 2.4012 1.4298 1.1290 Paramagnetic contribution to J (Hz): 2.6427 -0.4940 -0.5939 -0.0794 2.3520 0.1045 -2.2538 -1.3411 -1.0547 Fermi-contact contribution to J (Hz): -0.5299 0.0000 0.0000 0.0000 -0.5299 0.0000 0.0000 0.0000 -0.5299 Spin-dipolar contribution to J (Hz): -0.0547 0.0071 -0.0357 -0.0040 0.0025 -0.0147 -0.0008 -0.0149 -0.0459 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0074 -0.0847 -0.1227 -0.0847 0.2056 -0.0056 -0.1227 -0.0056 -0.1983 Total spin-spin coupling tensor J (Hz): -0.6901 -0.0213 0.0199 -0.0670 -0.4283 0.0161 0.0240 0.0682 -0.6998 Diagonalized JT*J matrix: J[12,22](DSO) -2.308 0.453 -2.215 iso= -1.357 J[12,22](PSO) 2.210 -0.318 2.049 iso= 1.313 J[12,22](FC) -0.530 -0.530 -0.530 iso= -0.530 J[12,22](SD) -0.004 -0.069 -0.025 iso= -0.033 J[12,22](SD/FC) 0.216 -0.208 -0.008 iso= 0.000 --------------- --------------- --------------- --------------- J[12,22](Total) -0.416 -0.672 -0.730 iso= -0.606 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8828 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3141 0.7954 1.1645 2.2175 -0.8977 2.6041 1.0119 0.8121 -1.0018 Paramagnetic contribution to J (Hz): 2.2484 -0.6578 -1.0202 -2.1245 0.8251 -2.4928 -0.9325 -0.7449 1.0116 Fermi-contact contribution to J (Hz): -0.5619 0.0000 0.0000 0.0000 -0.5619 0.0000 0.0000 0.0000 -0.5619 Spin-dipolar contribution to J (Hz): -0.0530 -0.0225 -0.0036 0.0009 -0.0134 -0.0235 -0.0118 -0.0286 -0.0241 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0210 -0.0691 -0.1611 -0.0691 -0.0879 -0.1274 -0.1611 -0.1274 0.0669 Total spin-spin coupling tensor J (Hz): -0.6596 0.0460 -0.0204 0.0249 -0.7358 -0.0395 -0.0936 -0.0888 -0.5095 Diagonalized JT*J matrix: J[12,23](DSO) -2.255 -0.899 -1.060 iso= -1.405 J[12,23](PSO) 2.168 0.950 0.967 iso= 1.362 J[12,23](FC) -0.562 -0.562 -0.562 iso= -0.562 J[12,23](SD) -0.012 -0.059 -0.020 iso= -0.030 J[12,23](SD/FC) 0.189 -0.107 -0.082 iso= 0.000 --------------- --------------- --------------- --------------- J[12,23](Total) -0.471 -0.677 -0.757 iso= -0.635 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9105 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.8044 2.3543 -0.9309 1.4095 2.6679 -3.7247 -0.0553 0.7988 -3.6359 Paramagnetic contribution to J (Hz): 3.5087 -2.2024 0.9360 -1.3605 -2.1027 3.5814 0.1039 -0.8579 3.3603 Fermi-contact contribution to J (Hz): 3.6976 0.0000 0.0000 0.0000 3.6976 0.0000 0.0000 0.0000 3.6976 Spin-dipolar contribution to J (Hz): -0.0656 0.0422 0.0232 -0.0660 -0.0500 -0.0279 -0.0291 0.0599 0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1352 0.7135 0.0491 0.7135 -0.3548 0.1102 0.0491 0.1102 0.2195 Total spin-spin coupling tensor J (Hz): 3.4714 0.9075 0.0773 0.6966 3.8580 -0.0610 0.0686 0.1110 3.6417 Diagonalized JT*J matrix: J[13,14](DSO) -3.288 -3.347 1.862 iso= -1.591 J[13,14](PSO) 3.203 3.093 -1.530 iso= 1.589 J[13,14](FC) 3.698 3.698 3.698 iso= 3.698 J[13,14](SD) -0.047 -0.003 -0.065 iso= -0.038 J[13,14](SD/FC) -0.728 0.198 0.530 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 2.838 3.639 4.494 iso= 3.657 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8071 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3078 -2.0832 1.3533 -1.3959 0.6429 -2.2591 -0.2121 -0.0876 -2.5017 Paramagnetic contribution to J (Hz): 2.2673 1.9416 -1.3066 1.2156 -0.6554 2.1757 0.2492 0.1115 2.3782 Fermi-contact contribution to J (Hz): -3.6456 0.0000 0.0000 0.0000 -3.6456 0.0000 0.0000 0.0000 -3.6456 Spin-dipolar contribution to J (Hz): 0.0330 0.0862 0.0198 -0.0710 0.0186 -0.0200 0.0230 0.0130 0.0055 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5541 0.6202 0.2296 0.6202 -0.5075 0.1865 0.2296 0.1865 -0.0468 Total spin-spin coupling tensor J (Hz): -3.0990 0.5648 0.2961 0.3690 -4.1470 0.0831 0.2897 0.2235 -3.8104 Diagonalized JT*J matrix: J[13,15](DSO) -2.952 -2.794 1.579 iso= -1.389 J[13,15](PSO) 2.829 2.652 -1.491 iso= 1.330 J[13,15](FC) -3.646 -3.646 -3.646 iso= -3.646 J[13,15](SD) 0.044 -0.004 0.017 iso= 0.019 J[13,15](SD/FC) 0.911 -0.123 -0.788 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -2.813 -3.915 -4.328 iso= -3.685 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4059 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.0688 -2.1610 3.0132 1.4607 2.1774 0.7015 -2.0050 0.6779 1.7252 Paramagnetic contribution to J (Hz): -3.3172 1.9917 -2.7339 -1.5737 -2.5999 -0.7245 2.1056 -0.6893 -2.0566 Fermi-contact contribution to J (Hz): 2.8679 0.0000 0.0000 0.0000 2.8679 0.0000 0.0000 0.0000 2.8679 Spin-dipolar contribution to J (Hz): 0.0229 0.0741 -0.0906 -0.0776 0.0083 -0.0015 0.1005 0.0014 -0.0045 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.1274 -0.2473 0.2641 -0.2473 -0.8174 0.0707 0.2641 0.0707 -0.3100 Total spin-spin coupling tensor J (Hz): 4.7698 -0.3426 0.4527 -0.4378 1.6363 0.0462 0.4651 0.0606 2.2220 Diagonalized JT*J matrix: J[13,16](DSO) 1.835 1.941 4.196 iso= 2.657 J[13,16](PSO) -2.273 -2.305 -3.395 iso= -2.658 J[13,16](FC) 2.868 2.868 2.868 iso= 2.868 J[13,16](SD) 0.007 -0.005 0.024 iso= 0.009 J[13,16](SD/FC) -0.868 -0.333 1.201 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 1.569 2.166 4.893 iso= 2.876 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7378 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2273 -1.3170 1.4461 -0.7525 -0.2981 -0.6658 -0.7559 0.2022 -1.0786 Paramagnetic contribution to J (Hz): -0.1375 1.2502 -1.4187 0.6816 0.2688 0.6648 0.7899 -0.2106 1.0127 Fermi-contact contribution to J (Hz): -0.0646 0.0000 0.0000 0.0000 -0.0646 0.0000 0.0000 0.0000 -0.0646 Spin-dipolar contribution to J (Hz): 0.0019 0.0007 0.0090 -0.0015 -0.0009 -0.0036 -0.0085 0.0033 0.0078 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1060 -0.0433 -0.0263 -0.0433 0.0929 0.0010 -0.0263 0.0010 0.0131 Total spin-spin coupling tensor J (Hz): -0.0789 -0.1094 0.0102 -0.1158 -0.0020 -0.0036 -0.0008 -0.0042 -0.1095 Diagonalized JT*J matrix: J[13,17](DSO) 0.752 -1.003 -0.898 iso= -0.383 J[13,17](PSO) -0.686 0.943 0.887 iso= 0.381 J[13,17](FC) -0.065 -0.065 -0.065 iso= -0.065 J[13,17](SD) 0.000 0.008 0.001 iso= 0.003 J[13,17](SD/FC) 0.075 0.009 -0.083 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.077 -0.108 -0.159 iso= -0.063 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3940 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4281 -0.5215 2.7890 1.4936 -1.2265 2.6776 0.5108 -0.6781 1.2319 Paramagnetic contribution to J (Hz): 0.4303 0.5869 -2.5616 -1.4035 1.0662 -2.5909 -0.2841 0.7579 -1.1669 Fermi-contact contribution to J (Hz): 0.4388 0.0000 0.0000 0.0000 0.4388 0.0000 0.0000 0.0000 0.4388 Spin-dipolar contribution to J (Hz): -0.0065 -0.0016 0.0091 0.0269 0.0228 0.0032 0.0302 -0.0231 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0375 0.0040 0.0400 0.0040 -0.0401 0.0859 0.0400 0.0859 0.0027 Total spin-spin coupling tensor J (Hz): 0.4719 0.0677 0.2765 0.1210 0.2612 0.1759 0.2968 0.1427 0.5112 Diagonalized JT*J matrix: J[13,20](DSO) -1.539 -1.311 2.427 iso= -0.141 J[13,20](PSO) 1.351 1.115 -2.136 iso= 0.110 J[13,20](FC) 0.439 0.439 0.439 iso= 0.439 J[13,20](SD) 0.016 -0.015 0.020 iso= 0.007 J[13,20](SD/FC) -0.101 0.015 0.086 iso= 0.000 --------------- --------------- --------------- --------------- J[13,20](Total) 0.166 0.243 0.835 iso= 0.415 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8543 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9858 -0.6576 1.7723 -0.3028 -2.6809 -1.0502 1.2726 -1.5417 1.1801 Paramagnetic contribution to J (Hz): 2.9258 0.6329 -1.5915 0.2713 2.5482 0.9948 -1.0436 1.4590 -0.9681 Fermi-contact contribution to J (Hz): -0.6517 0.0000 0.0000 0.0000 -0.6517 0.0000 0.0000 0.0000 -0.6517 Spin-dipolar contribution to J (Hz): -0.0021 0.0166 -0.0277 0.0172 0.0042 0.0078 0.0103 -0.0173 -0.0213 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0489 -0.0333 -0.1573 -0.0333 0.1999 -0.1156 -0.1573 -0.1156 -0.1510 Total spin-spin coupling tensor J (Hz): -0.7627 -0.0414 -0.0043 -0.0476 -0.5803 -0.1632 0.0820 -0.2157 -0.6120 Diagonalized JT*J matrix: J[13,21](DSO) 0.780 -3.320 -1.947 iso= -1.496 J[13,21](PSO) -0.638 3.214 1.930 iso= 1.502 J[13,21](FC) -0.652 -0.652 -0.652 iso= -0.652 J[13,21](SD) -0.008 0.002 -0.013 iso= -0.006 J[13,21](SD/FC) 0.121 -0.017 -0.104 iso= 0.000 --------------- --------------- --------------- --------------- J[13,21](Total) -0.397 -0.772 -0.786 iso= -0.652 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0571 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.9519 0.4111 -2.2882 0.1123 -4.4589 -1.1893 -1.5370 -2.4017 2.4371 Paramagnetic contribution to J (Hz): 4.5995 -0.4238 2.2091 -0.0972 4.1565 1.1095 1.4031 2.3165 -1.7810 Fermi-contact contribution to J (Hz): 11.3204 0.0000 0.0000 0.0000 11.3204 0.0000 0.0000 0.0000 11.3204 Spin-dipolar contribution to J (Hz): 0.0707 -0.0190 0.0041 0.0242 0.0446 -0.0084 -0.0085 -0.0075 -0.0313 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1699 0.0467 -0.5274 0.0467 0.2964 -0.6055 -0.5274 -0.6055 -0.4662 Total spin-spin coupling tensor J (Hz): 11.2085 0.0150 -0.6023 0.0861 11.3590 -0.6938 -0.6698 -0.6983 11.4790 Diagonalized JT*J matrix: J[13,22](DSO) -3.901 -4.914 1.841 iso= -2.325 J[13,22](PSO) 3.892 4.593 -1.510 iso= 2.325 J[13,22](FC) 11.320 11.320 11.320 iso= 11.320 J[13,22](SD) 0.012 0.055 0.018 iso= 0.028 J[13,22](SD/FC) -0.862 0.174 0.688 iso= 0.000 --------------- --------------- --------------- --------------- J[13,22](Total) 10.461 11.228 12.357 iso= 11.349 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4192 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1753 -0.1677 -1.0432 -0.8594 -0.8256 6.6067 -1.1616 -0.7820 3.4427 Paramagnetic contribution to J (Hz): 0.7258 0.1235 0.9953 0.8409 0.6847 -6.0216 1.1021 1.2817 -2.8398 Fermi-contact contribution to J (Hz): 6.5318 0.0000 0.0000 0.0000 6.5318 0.0000 0.0000 0.0000 6.5318 Spin-dipolar contribution to J (Hz): 0.0065 0.0859 -0.0313 -0.0491 0.1735 0.0167 0.0415 0.0316 0.2235 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2632 -0.1837 -0.3011 -0.1837 -0.0049 0.3926 -0.3011 0.3926 0.2683 Total spin-spin coupling tensor J (Hz): 5.8257 -0.1419 -0.3803 -0.2512 6.5594 0.9945 -0.3191 0.9240 7.6264 Diagonalized JT*J matrix: J[13,23](DSO) -1.406 -2.274 5.123 iso= 0.481 J[13,23](PSO) 0.973 1.850 -4.252 iso= -0.476 J[13,23](FC) 6.532 6.532 6.532 iso= 6.532 J[13,23](SD) 0.016 0.166 0.221 iso= 0.134 J[13,23](SD/FC) -0.355 -0.277 0.633 iso= 0.000 --------------- --------------- --------------- --------------- J[13,23](Total) 5.759 5.996 8.257 iso= 6.670 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5036 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6234 2.8094 1.4399 -4.3309 -3.3931 -1.2744 0.1212 0.0806 -1.2313 Paramagnetic contribution to J (Hz): -2.7873 -3.3106 -1.2795 4.4047 2.2794 1.1767 0.1299 -0.2856 0.7942 Fermi-contact contribution to J (Hz): 9.8515 0.0000 0.0000 0.0000 9.8515 0.0000 0.0000 0.0000 9.8515 Spin-dipolar contribution to J (Hz): 0.0687 0.4055 0.1216 -0.4467 -0.0804 -0.0729 -0.0450 0.0898 -0.1443 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4682 0.0828 -0.1128 0.0828 0.2609 0.0438 -0.1128 0.0438 0.2073 Total spin-spin coupling tensor J (Hz): 10.2881 -0.0129 0.1692 -0.2901 8.9183 -0.1267 0.0933 -0.0715 9.4773 Diagonalized JT*J matrix: J[14,15](DSO) -3.575 -1.270 3.844 iso= -0.334 J[14,15](PSO) 2.416 0.819 -2.948 iso= 0.095 J[14,15](FC) 9.852 9.852 9.852 iso= 9.852 J[14,15](SD) -0.081 -0.153 0.078 iso= -0.052 J[14,15](SD/FC) 0.278 0.219 -0.497 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 8.889 9.466 10.328 iso= 9.561 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8089 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9393 2.4114 0.6205 2.4253 -0.3645 0.5993 -1.4173 -1.2560 -2.8687 Paramagnetic contribution to J (Hz): 0.9880 -2.2292 -0.5993 -2.3132 0.2771 -0.5293 1.4065 1.2423 2.7304 Fermi-contact contribution to J (Hz): -3.6147 0.0000 0.0000 0.0000 -3.6147 0.0000 0.0000 0.0000 -3.6147 Spin-dipolar contribution to J (Hz): 0.0394 0.0694 -0.0099 -0.0904 0.0227 -0.0127 -0.0090 0.0072 -0.0052 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2828 -0.8285 -0.0322 -0.8285 -0.1587 -0.0299 -0.0322 -0.0299 -0.1241 Total spin-spin coupling tensor J (Hz): -3.2439 -0.5769 -0.0208 -0.8068 -3.8381 0.0275 -0.0519 -0.0363 -3.8823 Diagonalized JT*J matrix: J[14,16](DSO) -3.001 -2.813 1.641 iso= -1.391 J[14,16](PSO) 2.870 2.671 -1.546 iso= 1.332 J[14,16](FC) -3.615 -3.615 -3.615 iso= -3.615 J[14,16](SD) 0.044 -0.005 0.017 iso= 0.019 J[14,16](SD/FC) 0.914 -0.121 -0.793 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -2.788 -3.882 -4.295 iso= -3.655 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8312 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7111 1.5634 0.6331 -0.4347 -1.4899 -0.1553 -0.6520 -0.2376 -1.4217 Paramagnetic contribution to J (Hz): -0.5945 -1.5211 -0.6112 0.4693 1.4496 0.1674 0.6704 0.2425 1.3743 Fermi-contact contribution to J (Hz): 0.0279 0.0000 0.0000 0.0000 0.0279 0.0000 0.0000 0.0000 0.0279 Spin-dipolar contribution to J (Hz): -0.0107 -0.0210 0.0020 0.0402 0.0057 0.0015 0.0017 -0.0015 0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0331 0.0251 -0.0190 0.0251 0.0035 -0.0255 -0.0190 -0.0255 0.0296 Total spin-spin coupling tensor J (Hz): 0.1008 0.0463 0.0049 0.0999 -0.0032 -0.0119 0.0010 -0.0221 0.0150 Diagonalized JT*J matrix: J[14,17](DSO) -1.397 -1.652 0.848 iso= -0.734 J[14,17](PSO) 1.351 1.603 -0.724 iso= 0.743 J[14,17](FC) 0.028 0.028 0.028 iso= 0.028 J[14,17](SD) 0.005 0.001 -0.006 iso= -0.000 J[14,17](SD/FC) 0.030 -0.012 -0.018 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 0.017 -0.032 0.128 iso= 0.038 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9567 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0817 1.4530 0.6161 1.6311 -0.5983 1.0082 0.7049 0.9902 -2.2032 Paramagnetic contribution to J (Hz): 2.0416 -1.3880 -0.5826 -1.5594 0.5968 -0.9735 -0.6566 -0.9331 2.1728 Fermi-contact contribution to J (Hz): -0.0290 0.0000 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0000 -0.0290 Spin-dipolar contribution to J (Hz): 0.0030 0.0160 0.0136 -0.0300 -0.0027 -0.0171 -0.0081 -0.0009 0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0045 -0.1042 -0.0983 -0.1042 0.0008 -0.1331 -0.0983 -0.1331 -0.0054 Total spin-spin coupling tensor J (Hz): -0.0615 -0.0232 -0.0512 -0.0625 -0.0324 -0.1155 -0.0580 -0.0770 -0.0643 Diagonalized JT*J matrix: J[14,20](DSO) -2.991 -1.795 -0.097 iso= -1.628 J[14,20](PSO) 2.903 1.750 0.159 iso= 1.604 J[14,20](FC) -0.029 -0.029 -0.029 iso= -0.029 J[14,20](SD) 0.001 0.005 -0.006 iso= 0.000 J[14,20](SD/FC) 0.093 0.112 -0.205 iso= -0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.023 0.043 -0.178 iso= -0.053 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2654 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2835 1.2265 0.5657 0.4749 -1.3870 0.0272 1.9823 2.4196 -0.2140 Paramagnetic contribution to J (Hz): 1.2425 -1.1535 -0.4917 -0.4115 1.3399 0.0200 -1.8957 -2.3305 0.2112 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): 0.0127 0.0098 0.0297 -0.0559 -0.0012 -0.0255 -0.0060 0.0106 0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0262 -0.0236 -0.0535 -0.0236 0.0219 -0.0325 -0.0535 -0.0325 0.0042 Total spin-spin coupling tensor J (Hz): 0.0470 0.0591 0.0502 -0.0161 0.0751 -0.0108 0.0270 0.0672 0.1143 Diagonalized JT*J matrix: J[14,21](DSO) -2.000 -2.034 1.149 iso= -0.962 J[14,21](PSO) 1.912 1.937 -1.056 iso= 0.931 J[14,21](FC) 0.102 0.102 0.102 iso= 0.102 J[14,21](SD) 0.002 0.025 -0.004 iso= 0.008 J[14,21](SD/FC) 0.016 0.034 -0.050 iso= -0.000 --------------- --------------- --------------- --------------- J[14,21](Total) 0.031 0.064 0.142 iso= 0.079 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5440 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0904 -0.9488 -0.7366 0.7805 -0.1894 0.3568 1.0251 3.6836 0.6465 Paramagnetic contribution to J (Hz): 1.9450 0.9353 0.7202 -0.7484 0.2400 -0.1403 -1.0077 -3.4599 -0.5891 Fermi-contact contribution to J (Hz): -0.3365 0.0000 0.0000 0.0000 -0.3365 0.0000 0.0000 0.0000 -0.3365 Spin-dipolar contribution to J (Hz): -0.0227 -0.0002 -0.0377 0.0558 -0.0168 -0.0124 -0.0056 0.0050 -0.0127 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1308 -0.0590 0.0827 -0.0590 -0.0619 -0.0665 0.0827 -0.0665 -0.0689 Total spin-spin coupling tensor J (Hz): -0.3738 -0.0727 0.0286 0.0288 -0.3646 0.1376 0.0946 0.1622 -0.3607 Diagonalized JT*J matrix: J[14,22](DSO) 2.258 -1.944 -1.947 iso= -0.544 J[14,22](PSO) -1.987 1.795 1.788 iso= 0.532 J[14,22](FC) -0.336 -0.336 -0.336 iso= -0.336 J[14,22](SD) -0.018 -0.045 0.010 iso= -0.017 J[14,22](SD/FC) -0.126 0.175 -0.048 iso= 0.000 --------------- --------------- --------------- --------------- J[14,22](Total) -0.209 -0.356 -0.534 iso= -0.366 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.4029 -0.2047 -0.2479 1.1193 0.7490 1.4094 0.3051 1.2037 -2.4573 Paramagnetic contribution to J (Hz): 3.2870 0.2328 0.2384 -1.0880 -0.5842 -1.2885 -0.3016 -1.0793 2.4113 Fermi-contact contribution to J (Hz): 1.0485 0.0000 0.0000 0.0000 1.0485 0.0000 0.0000 0.0000 1.0485 Spin-dipolar contribution to J (Hz): -0.0042 -0.0291 -0.0016 0.0227 -0.0213 -0.0036 -0.0092 -0.0312 -0.0069 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1473 0.0022 -0.0685 0.0022 -0.1885 -0.1807 -0.0685 -0.1807 0.0413 Total spin-spin coupling tensor J (Hz): 1.0756 0.0012 -0.0796 0.0562 1.0036 -0.0633 -0.0742 -0.0876 1.0369 Diagonalized JT*J matrix: J[14,23](DSO) 0.298 -2.615 -2.795 iso= -1.704 J[14,23](PSO) -0.131 2.537 2.708 iso= 1.705 J[14,23](FC) 1.049 1.049 1.049 iso= 1.049 J[14,23](SD) -0.032 -0.004 0.004 iso= -0.011 J[14,23](SD/FC) -0.247 0.046 0.201 iso= 0.000 --------------- --------------- --------------- --------------- J[14,23](Total) 0.936 1.013 1.167 iso= 1.039 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9127 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.3199 1.5409 -0.0469 -0.8410 3.0398 0.2572 -0.1932 -3.7830 -3.5044 Paramagnetic contribution to J (Hz): 4.0602 -1.3441 -0.0169 0.9113 -2.4836 -0.3142 0.1564 3.6721 3.2018 Fermi-contact contribution to J (Hz): 3.6919 0.0000 0.0000 0.0000 3.6919 0.0000 0.0000 0.0000 3.6919 Spin-dipolar contribution to J (Hz): -0.0574 0.0722 0.0205 -0.0561 -0.0550 0.0374 -0.0469 0.0035 -0.0028 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1661 -0.7482 -0.1237 -0.7482 -0.0050 -0.1221 -0.1237 -0.1221 0.1710 Total spin-spin coupling tensor J (Hz): 3.2088 -0.4792 -0.1670 -0.7340 4.1881 -0.1417 -0.2074 -0.2296 3.5574 Diagonalized JT*J matrix: J[15,16](DSO) -3.159 -3.260 1.634 iso= -1.595 J[15,16](PSO) 3.094 3.014 -1.330 iso= 1.593 J[15,16](FC) 3.692 3.692 3.692 iso= 3.692 J[15,16](SD) -0.046 -0.003 -0.066 iso= -0.038 J[15,16](SD/FC) -0.747 0.192 0.555 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 2.833 3.635 4.486 iso= 3.651 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5831 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1666 4.4553 0.5897 -0.8126 0.8788 -0.3456 -1.4688 -1.4635 0.8303 Paramagnetic contribution to J (Hz): -1.6992 -4.0108 -0.5799 1.2640 -0.9993 0.3487 1.4687 1.4675 -1.1577 Fermi-contact contribution to J (Hz): -0.2172 0.0000 0.0000 0.0000 -0.2172 0.0000 0.0000 0.0000 -0.2172 Spin-dipolar contribution to J (Hz): 0.1299 -0.0550 -0.0695 0.1389 0.0608 0.0364 0.0040 0.0141 0.0130 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1143 0.3282 -0.1140 0.3282 -0.0678 -0.2106 -0.1140 -0.2106 -0.0465 Total spin-spin coupling tensor J (Hz): 0.4943 0.7177 -0.1737 0.9185 -0.3447 -0.1711 -0.1100 -0.1924 -0.5781 Diagonalized JT*J matrix: J[15,17](DSO) 0.857 0.351 2.668 iso= 1.292 J[15,17](PSO) -1.169 -0.524 -2.163 iso= -1.285 J[15,17](FC) -0.217 -0.217 -0.217 iso= -0.217 J[15,17](SD) -0.006 0.065 0.145 iso= 0.068 J[15,17](SD/FC) -0.047 -0.179 0.226 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -0.582 -0.505 0.659 iso= -0.143 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4739 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0992 2.1924 0.9532 -0.1720 -0.8343 -0.0747 0.2645 0.8745 -0.6672 Paramagnetic contribution to J (Hz): 0.1802 -2.1241 -0.8693 0.2356 0.8039 0.1254 -0.2078 -0.8269 0.6440 Fermi-contact contribution to J (Hz): 0.1198 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 0.0000 0.1198 Spin-dipolar contribution to J (Hz): -0.0074 -0.0091 -0.0232 0.0052 -0.0232 -0.0377 0.0069 0.0164 0.0151 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0003 -0.0018 -0.0131 -0.0018 0.0120 -0.0157 -0.0131 -0.0157 -0.0123 Total spin-spin coupling tensor J (Hz): 0.1937 0.0574 0.0476 0.0670 0.0783 -0.0027 0.0506 0.0483 0.0994 Diagonalized JT*J matrix: J[15,18](DSO) -1.444 -1.012 0.855 iso= -0.534 J[15,18](PSO) 1.377 0.957 -0.706 iso= 0.543 J[15,18](FC) 0.120 0.120 0.120 iso= 0.120 J[15,18](SD) -0.016 0.016 -0.016 iso= -0.005 J[15,18](SD/FC) 0.015 -0.003 -0.012 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 0.052 0.078 0.241 iso= 0.124 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3964 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9038 1.1358 0.1887 0.4201 -0.0497 0.6134 0.5923 2.1007 -0.4533 Paramagnetic contribution to J (Hz): 1.8763 -1.0664 -0.1274 -0.3670 0.0737 -0.5033 -0.5353 -2.0051 0.4715 Fermi-contact contribution to J (Hz): 0.0374 0.0000 0.0000 0.0000 0.0374 0.0000 0.0000 0.0000 0.0374 Spin-dipolar contribution to J (Hz): -0.0116 0.0239 0.0230 -0.0572 0.0163 -0.0125 0.0099 -0.0024 -0.0202 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1117 -0.0509 -0.0652 -0.0509 0.1038 0.0196 -0.0652 0.0196 0.0079 Total spin-spin coupling tensor J (Hz): -0.1133 0.0424 0.0192 -0.0549 0.1814 0.1171 0.0018 0.1128 0.0433 Diagonalized JT*J matrix: J[15,19](DSO) -1.523 -1.126 0.242 iso= -0.802 J[15,19](PSO) 1.454 1.159 -0.191 iso= 0.807 J[15,19](FC) 0.037 0.037 0.037 iso= 0.037 J[15,19](SD) -0.004 -0.014 0.003 iso= -0.005 J[15,19](SD/FC) 0.014 -0.136 0.122 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) -0.021 -0.080 0.213 iso= 0.037 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3270 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.4537 0.7783 0.2129 -0.5216 0.8178 1.0812 -0.3281 1.4705 -2.4700 Paramagnetic contribution to J (Hz): 3.3270 -0.7783 -0.2022 0.5210 -0.6464 -0.9671 0.3274 -1.3498 2.4280 Fermi-contact contribution to J (Hz): 1.0500 0.0000 0.0000 0.0000 1.0500 0.0000 0.0000 0.0000 1.0500 Spin-dipolar contribution to J (Hz): -0.0044 0.0339 0.0006 -0.0241 -0.0230 -0.0118 0.0033 -0.0222 -0.0046 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1012 -0.0132 0.0440 -0.0132 -0.1817 -0.1983 0.0440 -0.1983 0.0805 Total spin-spin coupling tensor J (Hz): 1.0201 0.0207 0.0554 -0.0379 1.0167 -0.0960 0.0466 -0.0998 1.0839 Diagonalized JT*J matrix: J[15,20](DSO) 0.268 -2.585 -2.789 iso= -1.702 J[15,20](PSO) -0.103 2.509 2.703 iso= 1.703 J[15,20](FC) 1.050 1.050 1.050 iso= 1.050 J[15,20](SD) -0.032 -0.004 0.004 iso= -0.011 J[15,20](SD/FC) -0.243 0.042 0.201 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) 0.940 1.013 1.169 iso= 1.040 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5338 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8651 0.0534 -0.0746 -0.4202 -0.1796 0.0678 -0.9669 4.1081 0.4444 Paramagnetic contribution to J (Hz): 1.7142 -0.0689 0.0719 0.3654 0.2397 0.1333 0.9342 -3.8766 -0.3908 Fermi-contact contribution to J (Hz): -0.3350 0.0000 0.0000 0.0000 -0.3350 0.0000 0.0000 0.0000 -0.3350 Spin-dipolar contribution to J (Hz): -0.0463 0.0039 0.0220 -0.0421 -0.0055 -0.0370 -0.0029 0.0048 -0.0017 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1847 0.0204 -0.0102 0.0204 -0.0820 -0.0401 -0.0102 -0.0401 -0.1027 Total spin-spin coupling tensor J (Hz): -0.3476 0.0087 0.0090 -0.0766 -0.3623 0.1240 -0.0459 0.1962 -0.3857 Diagonalized JT*J matrix: J[15,21](DSO) 2.273 -1.932 -1.941 iso= -0.533 J[15,21](PSO) -2.000 1.782 1.781 iso= 0.521 J[15,21](FC) -0.335 -0.335 -0.335 iso= -0.335 J[15,21](SD) -0.018 -0.046 0.010 iso= -0.018 J[15,21](SD/FC) -0.126 0.175 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[15,21](Total) -0.206 -0.356 -0.534 iso= -0.365 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9746 -2.0305 -0.7149 -0.5046 -0.8867 0.0307 -1.5656 2.2877 -1.0561 Paramagnetic contribution to J (Hz): 0.9461 1.9311 0.6507 0.4275 0.8772 0.0095 1.4983 -2.2103 1.0034 Fermi-contact contribution to J (Hz): 0.0970 0.0000 0.0000 0.0000 0.0970 0.0000 0.0000 0.0000 0.0970 Spin-dipolar contribution to J (Hz): 0.0292 -0.0188 -0.0275 0.0528 -0.0110 0.0005 0.0123 0.0040 0.0043 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0364 0.0464 0.0276 0.0464 0.0043 -0.0313 0.0276 -0.0313 0.0321 Total spin-spin coupling tensor J (Hz): 0.0613 -0.0717 -0.0640 0.0221 0.0808 0.0094 -0.0274 0.0501 0.0807 Diagonalized JT*J matrix: J[15,22](DSO) -2.008 -2.045 1.136 iso= -0.972 J[15,22](PSO) 1.921 1.950 -1.044 iso= 0.942 J[15,22](FC) 0.097 0.097 0.097 iso= 0.097 J[15,22](SD) 0.001 0.025 -0.003 iso= 0.007 J[15,22](SD/FC) 0.017 0.034 -0.051 iso= -0.000 --------------- --------------- --------------- --------------- J[15,22](Total) 0.027 0.060 0.136 iso= 0.074 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9552 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4256 -1.2474 -0.3746 -1.4307 0.1055 0.6059 -0.4524 0.6497 -2.5610 Paramagnetic contribution to J (Hz): 2.3771 1.1792 0.3473 1.3638 -0.0741 -0.5876 0.4160 -0.6053 2.5059 Fermi-contact contribution to J (Hz): -0.0255 0.0000 0.0000 0.0000 -0.0255 0.0000 0.0000 0.0000 -0.0255 Spin-dipolar contribution to J (Hz): 0.0083 -0.0172 -0.0140 0.0314 -0.0064 -0.0034 0.0090 -0.0085 -0.0014 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0062 0.1370 0.0610 0.1370 -0.0551 -0.1110 0.0610 -0.1110 0.0489 Total spin-spin coupling tensor J (Hz): -0.0595 0.0516 0.0197 0.1015 -0.0557 -0.0961 0.0336 -0.0751 -0.0332 Diagonalized JT*J matrix: J[15,23](DSO) -2.993 -1.728 -0.160 iso= -1.627 J[15,23](PSO) 2.904 1.685 0.220 iso= 1.603 J[15,23](FC) -0.026 -0.026 -0.026 iso= -0.026 J[15,23](SD) 0.001 0.005 -0.005 iso= 0.000 J[15,23](SD/FC) 0.091 0.110 -0.201 iso= -0.000 --------------- --------------- --------------- --------------- J[15,23](Total) -0.023 0.046 -0.172 iso= -0.049 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5372 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4160 -3.9124 3.6046 -2.1697 1.6087 -2.7578 -1.6344 1.2889 -2.6339 Paramagnetic contribution to J (Hz): -0.0824 3.3242 -3.4029 1.5877 -1.5403 2.6570 1.7730 -1.4089 2.2985 Fermi-contact contribution to J (Hz): 3.3728 0.0000 0.0000 0.0000 3.3728 0.0000 0.0000 0.0000 3.3728 Spin-dipolar contribution to J (Hz): 0.1356 -0.0655 0.0481 -0.0960 0.0211 -0.1365 -0.0396 0.0750 0.1362 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3958 -0.2409 -0.3402 -0.2409 0.7130 0.2102 -0.3402 0.2102 -0.3172 Total spin-spin coupling tensor J (Hz): 3.4462 -0.8945 -0.0904 -0.9190 4.1754 -0.0270 -0.2412 0.1651 2.8565 Diagonalized JT*J matrix: J[16,17](DSO) -1.809 -2.696 3.896 iso= -0.203 J[16,17](PSO) 1.605 2.295 -3.224 iso= 0.225 J[16,17](FC) 3.373 3.373 3.373 iso= 3.373 J[16,17](SD) 0.069 0.094 0.130 iso= 0.098 J[16,17](SD/FC) -0.497 -0.128 0.625 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 2.741 2.938 4.799 iso= 3.493 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0932 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8406 -1.5338 2.8804 -0.3267 -2.1132 -0.5687 0.5862 -0.8059 -1.1239 Paramagnetic contribution to J (Hz): 0.9032 1.5027 -2.7181 0.2666 2.0132 0.5325 -0.4915 0.8038 1.1286 Fermi-contact contribution to J (Hz): -3.0721 0.0000 0.0000 0.0000 -3.0721 0.0000 0.0000 0.0000 -3.0721 Spin-dipolar contribution to J (Hz): 0.0228 -0.0211 0.0203 -0.0214 0.0325 0.0494 0.0125 0.0060 0.0180 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6241 0.1747 -0.0454 0.1747 0.0391 0.4433 -0.0454 0.4433 0.5850 Total spin-spin coupling tensor J (Hz): -3.6109 0.1225 0.1371 0.0932 -3.1005 0.4565 0.0617 0.4472 -2.4644 Diagonalized JT*J matrix: J[16,18](DSO) -1.662 -1.821 -0.595 iso= -1.359 J[16,18](PSO) 1.649 1.732 0.665 iso= 1.348 J[16,18](FC) -3.072 -3.072 -3.072 iso= -3.072 J[16,18](SD) 0.045 -0.002 0.031 iso= 0.024 J[16,18](SD/FC) 0.824 -0.163 -0.661 iso= -0.000 --------------- --------------- --------------- --------------- J[16,18](Total) -2.216 -3.327 -3.633 iso= -3.059 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5366 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3240 -0.7019 1.5242 0.7451 -2.2729 1.1200 1.2483 -1.5418 1.8561 Paramagnetic contribution to J (Hz): 2.2413 0.7300 -1.2912 -0.7177 2.0963 -1.1228 -1.0741 1.5865 -1.6581 Fermi-contact contribution to J (Hz): -2.9079 0.0000 0.0000 0.0000 -2.9079 0.0000 0.0000 0.0000 -2.9079 Spin-dipolar contribution to J (Hz): -0.0301 -0.0184 -0.0012 0.0771 -0.0075 0.0259 -0.0151 -0.0451 -0.0313 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2639 0.0860 0.4745 0.0860 -0.2989 -0.2522 0.4745 -0.2522 0.0351 Total spin-spin coupling tensor J (Hz): -2.7568 0.0956 0.7062 0.1904 -3.3909 -0.2292 0.6335 -0.2527 -2.7060 Diagonalized JT*J matrix: J[16,19](DSO) 1.254 -1.943 -2.052 iso= -0.914 J[16,19](PSO) -0.991 1.779 1.891 iso= 0.893 J[16,19](FC) -2.908 -2.908 -2.908 iso= -2.908 J[16,19](SD) -0.040 0.014 -0.042 iso= -0.023 J[16,19](SD/FC) 0.628 -0.071 -0.557 iso= -0.000 --------------- --------------- --------------- --------------- J[16,19](Total) -2.057 -3.129 -3.668 iso= -2.951 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4244 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5777 0.5489 0.9054 -1.1674 -0.9217 6.2686 -0.7229 -0.7433 3.8776 Paramagnetic contribution to J (Hz): 1.1569 -0.5979 -1.0628 1.0660 0.7840 -5.6920 0.5583 1.2484 -3.3079 Fermi-contact contribution to J (Hz): 6.3685 0.0000 0.0000 0.0000 6.3685 0.0000 0.0000 0.0000 6.3685 Spin-dipolar contribution to J (Hz): 0.0293 -0.0554 -0.0294 0.0787 0.1721 0.0403 -0.1019 0.0243 0.1971 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3477 0.1194 0.1743 0.1194 -0.0805 0.3727 0.1743 0.3727 0.4284 Total spin-spin coupling tensor J (Hz): 5.6293 0.0151 -0.0125 0.0967 6.3225 0.9896 -0.0923 0.9021 7.5636 Diagonalized JT*J matrix: J[16,20](DSO) -1.440 -2.290 5.108 iso= 0.459 J[16,20](PSO) 1.009 1.866 -4.243 iso= -0.456 J[16,20](FC) 6.368 6.368 6.368 iso= 6.368 J[16,20](SD) 0.016 0.163 0.219 iso= 0.133 J[16,20](SD/FC) -0.351 -0.270 0.621 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) 5.603 5.838 8.074 iso= 6.505 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0577 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.1325 0.6057 -0.7088 0.5307 -4.5114 -1.3766 -1.7005 -2.3888 2.6563 Paramagnetic contribution to J (Hz): 4.8381 -0.5547 0.4377 -0.5099 4.2004 1.3160 1.4813 2.3194 -2.0492 Fermi-contact contribution to J (Hz): 11.3767 0.0000 0.0000 0.0000 11.3767 0.0000 0.0000 0.0000 11.3767 Spin-dipolar contribution to J (Hz): 0.0577 0.0150 0.0245 -0.0242 0.0474 -0.0190 0.0372 -0.0074 -0.0195 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1388 0.2401 0.4714 0.2401 0.2645 -0.7008 0.4714 -0.7008 -0.1256 Total spin-spin coupling tensor J (Hz): 11.0011 0.3061 0.2248 0.2366 11.3775 -0.7804 0.2895 -0.7777 11.8387 Diagonalized JT*J matrix: J[16,21](DSO) -3.907 -4.919 1.839 iso= -2.329 J[16,21](PSO) 3.899 4.598 -1.508 iso= 2.330 J[16,21](FC) 11.377 11.377 11.377 iso= 11.377 J[16,21](SD) 0.012 0.055 0.019 iso= 0.029 J[16,21](SD/FC) -0.868 0.172 0.696 iso= 0.000 --------------- --------------- --------------- --------------- J[16,21](Total) 10.513 11.283 12.422 iso= 11.406 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8542 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2271 0.9053 -2.8409 0.3700 -2.9787 -0.3220 -2.4526 -0.7931 -0.2801 Paramagnetic contribution to J (Hz): 1.3363 -0.9033 2.6160 -0.3683 2.8365 0.3249 2.1748 0.7809 0.3326 Fermi-contact contribution to J (Hz): -0.6369 0.0000 0.0000 0.0000 -0.6369 0.0000 0.0000 0.0000 -0.6369 Spin-dipolar contribution to J (Hz): -0.0155 -0.0062 0.0314 -0.0136 0.0112 -0.0046 -0.0114 -0.0186 -0.0142 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1087 0.1389 0.1354 0.1389 0.1606 -0.1203 0.1354 -0.1203 -0.0519 Total spin-spin coupling tensor J (Hz): -0.6519 0.1347 -0.0581 0.1270 -0.6072 -0.1221 -0.1539 -0.1512 -0.6505 Diagonalized JT*J matrix: J[16,22](DSO) 0.745 -3.411 -1.820 iso= -1.495 J[16,22](PSO) -0.606 3.282 1.829 iso= 1.502 J[16,22](FC) -0.637 -0.637 -0.637 iso= -0.637 J[16,22](SD) -0.008 0.000 -0.011 iso= -0.006 J[16,22](SD/FC) 0.120 0.010 -0.130 iso= 0.000 --------------- --------------- --------------- --------------- J[16,22](Total) -0.385 -0.756 -0.768 iso= -0.637 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3791 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3602 0.4531 -2.3793 -2.6512 -0.8235 2.6324 -0.8419 -0.3386 0.1267 Paramagnetic contribution to J (Hz): -0.2689 -0.5948 2.1920 2.4829 0.7169 -2.5358 0.6562 0.4356 -0.2046 Fermi-contact contribution to J (Hz): 0.4403 0.0000 0.0000 0.0000 0.4403 0.0000 0.0000 0.0000 0.4403 Spin-dipolar contribution to J (Hz): 0.0047 0.0134 -0.0094 -0.0203 0.0272 -0.0027 -0.0347 -0.0121 -0.0091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0385 -0.0535 -0.0061 -0.0535 -0.0290 0.0832 -0.0061 0.0832 -0.0095 Total spin-spin coupling tensor J (Hz): 0.5748 -0.1819 -0.2029 -0.2422 0.3319 0.1771 -0.2265 0.1680 0.3438 Diagonalized JT*J matrix: J[16,23](DSO) -1.523 -1.271 2.457 iso= -0.112 J[16,23](PSO) 1.333 1.073 -2.163 iso= 0.081 J[16,23](FC) 0.440 0.440 0.440 iso= 0.440 J[16,23](SD) 0.018 -0.016 0.021 iso= 0.008 J[16,23](SD/FC) -0.103 0.013 0.090 iso= 0.000 --------------- --------------- --------------- --------------- J[16,23](Total) 0.165 0.240 0.846 iso= 0.417 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4365 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7188 3.2828 5.7325 -0.1513 -1.4939 -0.1539 -0.3480 1.9620 1.8562 Paramagnetic contribution to J (Hz): 1.1144 -2.9263 -5.1730 0.7750 0.9498 0.4543 1.3741 -1.8260 -1.4746 Fermi-contact contribution to J (Hz): 11.4499 0.0000 0.0000 0.0000 11.4499 0.0000 0.0000 0.0000 11.4499 Spin-dipolar contribution to J (Hz): 0.0263 0.1927 0.4629 -0.2228 -0.1090 -0.0215 -0.2640 0.2387 0.0825 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0582 -0.1269 -0.2307 -0.1269 0.1157 -0.0815 -0.2307 -0.0815 -0.1740 Total spin-spin coupling tensor J (Hz): 10.9300 0.4222 0.7917 0.2739 10.9126 0.1974 0.5314 0.2932 11.7400 Diagonalized JT*J matrix: J[17,18](DSO) -3.659 -1.458 3.761 iso= -0.452 J[17,18](PSO) 2.439 0.963 -2.812 iso= 0.197 J[17,18](FC) 11.450 11.450 11.450 iso= 11.450 J[17,18](SD) -0.006 -0.175 0.181 iso= -0.000 J[17,18](SD/FC) 0.242 0.113 -0.355 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 10.465 10.893 12.225 iso= 11.194 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1110 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8458 -0.1763 -0.7163 -0.7098 -3.0597 3.0441 -1.6425 3.2958 -0.1151 Paramagnetic contribution to J (Hz): 5.2187 0.5283 1.1335 0.9637 2.6725 -3.0401 1.8878 -3.2282 0.0897 Fermi-contact contribution to J (Hz): 18.6402 0.0000 0.0000 0.0000 18.6402 0.0000 0.0000 0.0000 18.6402 Spin-dipolar contribution to J (Hz): 0.4067 -0.1056 0.1040 -0.0775 0.0328 0.1080 0.1588 0.0907 0.1964 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3805 -0.3219 -1.0521 -0.3219 0.5710 0.0250 -1.0521 0.0250 -0.1906 Total spin-spin coupling tensor J (Hz): 18.0393 -0.0756 -0.5310 -0.1455 18.8568 0.1370 -0.6481 0.1834 18.6206 Diagonalized JT*J matrix: J[17,19](DSO) -5.280 -5.012 1.271 iso= -3.007 J[17,19](PSO) 5.123 4.713 -1.854 iso= 2.660 J[17,19](FC) 18.640 18.640 18.640 iso= 18.640 J[17,19](SD) 0.465 -0.057 0.228 iso= 0.212 J[17,19](SD/FC) -1.276 0.434 0.843 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 17.673 18.717 19.127 iso= 18.506 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3455 -0.6370 -0.9382 -2.5658 -0.1771 2.0575 -1.1651 0.8418 -1.6909 Paramagnetic contribution to J (Hz): 2.2916 0.4865 0.8083 2.4398 0.1637 -1.9501 1.0865 -0.8035 1.6287 Fermi-contact contribution to J (Hz): -0.5609 0.0000 0.0000 0.0000 -0.5609 0.0000 0.0000 0.0000 -0.5609 Spin-dipolar contribution to J (Hz): -0.0443 0.0388 -0.0100 0.0141 -0.0223 -0.0205 -0.0031 -0.0192 -0.0243 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0279 0.0897 0.0893 0.0897 -0.1232 -0.1350 0.0893 -0.1350 0.1511 Total spin-spin coupling tensor J (Hz): -0.6869 -0.0221 -0.0506 -0.0222 -0.7198 -0.0481 0.0076 -0.1159 -0.4962 Diagonalized JT*J matrix: J[17,20](DSO) -2.251 -0.910 -1.052 iso= -1.405 J[17,20](PSO) 2.165 0.960 0.959 iso= 1.361 J[17,20](FC) -0.561 -0.561 -0.561 iso= -0.561 J[17,20](SD) -0.011 -0.059 -0.020 iso= -0.030 J[17,20](SD/FC) 0.190 -0.107 -0.083 iso= 0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -0.469 -0.677 -0.758 iso= -0.634 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7657 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6009 -1.1203 -1.6708 -0.1290 -2.2637 0.1787 -2.9204 1.7807 -0.2035 Paramagnetic contribution to J (Hz): 1.5931 1.0237 1.4810 0.0806 2.1817 -0.1093 2.7722 -1.6816 0.1643 Fermi-contact contribution to J (Hz): -0.5272 0.0000 0.0000 0.0000 -0.5272 0.0000 0.0000 0.0000 -0.5272 Spin-dipolar contribution to J (Hz): -0.0601 0.0115 0.0251 0.0238 -0.0011 -0.0167 -0.0081 -0.0133 -0.0366 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0522 0.1341 0.1645 0.1341 0.1524 0.0004 0.1645 0.0004 -0.1002 Total spin-spin coupling tensor J (Hz): -0.6473 0.0490 -0.0003 0.1095 -0.4580 0.0531 0.0080 0.0861 -0.7032 Diagonalized JT*J matrix: J[17,21](DSO) -2.307 0.362 -2.123 iso= -1.356 J[17,21](PSO) 2.209 -0.231 1.962 iso= 1.313 J[17,21](FC) -0.527 -0.527 -0.527 iso= -0.527 J[17,21](SD) -0.004 -0.069 -0.025 iso= -0.033 J[17,21](SD/FC) 0.216 -0.203 -0.013 iso= 0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.414 -0.668 -0.726 iso= -0.603 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8738 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3738 -3.0620 -1.0684 -7.5911 -3.5800 0.3905 -8.9791 3.1864 -6.4433 Paramagnetic contribution to J (Hz): 1.0910 2.0202 0.9156 5.9529 3.3555 0.3630 7.7858 -2.0660 6.4340 Fermi-contact contribution to J (Hz): 2.2703 0.0000 0.0000 0.0000 2.2703 0.0000 0.0000 0.0000 2.2703 Spin-dipolar contribution to J (Hz): 0.5043 0.3498 1.0362 -0.6050 0.0528 0.0186 -0.6429 0.6164 0.5028 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2121 1.0521 -1.1199 1.0521 2.0084 -2.1076 -1.1199 -2.1076 -0.7960 Total spin-spin coupling tensor J (Hz): 3.0274 0.3601 -0.2365 -1.1910 4.1070 -1.3356 -2.9561 -0.3708 1.9678 Diagonalized JT*J matrix: J[18,19](DSO) -8.005 -6.484 4.839 iso= -3.216 J[18,19](PSO) 8.074 5.252 -2.445 iso= 3.627 J[18,19](FC) 2.270 2.270 2.270 iso= 2.270 J[18,19](SD) 0.722 -0.174 0.511 iso= 0.353 J[18,19](SD/FC) -2.174 3.582 -1.408 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 0.889 4.446 3.767 iso= 3.034 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0135 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1601 -0.4330 0.2647 -2.8147 -0.7402 -0.5690 -0.3443 -0.0026 -1.7570 Paramagnetic contribution to J (Hz): 0.2896 0.3236 -0.2227 2.6605 0.6856 0.5301 0.3573 -0.0284 1.6330 Fermi-contact contribution to J (Hz): 0.0786 0.0000 0.0000 0.0000 0.0786 0.0000 0.0000 0.0000 0.0786 Spin-dipolar contribution to J (Hz): -0.0319 0.0045 -0.0212 0.0326 -0.0160 0.0007 0.0224 -0.0249 -0.0223 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1204 0.1117 -0.0657 0.1117 0.0057 0.0220 -0.0657 0.0220 0.1145 Total spin-spin coupling tensor J (Hz): 0.0558 0.0067 -0.0449 -0.0100 0.0136 -0.0161 -0.0302 -0.0338 0.0467 Diagonalized JT*J matrix: J[18,20](DSO) -2.174 1.000 -1.483 iso= -0.886 J[18,20](PSO) 2.036 -0.836 1.409 iso= 0.869 J[18,20](FC) 0.079 0.079 0.079 iso= 0.079 J[18,20](SD) -0.022 -0.035 -0.014 iso= -0.023 J[18,20](SD/FC) 0.074 -0.175 0.101 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -0.007 0.032 0.091 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8559 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0048 -0.5591 0.3072 0.1277 -1.5626 -0.1241 -2.2256 0.3425 -1.8868 Paramagnetic contribution to J (Hz): -0.7831 0.5024 -0.3161 -0.1734 1.4474 0.1071 2.1651 -0.3416 1.7305 Fermi-contact contribution to J (Hz): -0.0316 0.0000 0.0000 0.0000 -0.0316 0.0000 0.0000 0.0000 -0.0316 Spin-dipolar contribution to J (Hz): -0.0472 -0.0069 -0.0199 0.0294 -0.0080 -0.0137 0.0375 -0.0186 -0.0250 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2215 0.0082 0.0039 0.0082 0.1396 0.0198 0.0039 0.0198 0.0818 Total spin-spin coupling tensor J (Hz): -0.0786 -0.0554 -0.0249 -0.0080 -0.0152 -0.0108 -0.0192 0.0020 -0.1311 Diagonalized JT*J matrix: J[18,21](DSO) -0.292 -0.027 -2.126 iso= -0.815 J[18,21](PSO) 0.351 0.054 1.989 iso= 0.798 J[18,21](FC) -0.032 -0.032 -0.032 iso= -0.032 J[18,21](SD) -0.037 -0.018 -0.025 iso= -0.027 J[18,21](SD/FC) 0.002 -0.054 0.052 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.007 -0.077 -0.141 iso= -0.075 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4642 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4494 0.8561 1.6147 -2.8040 2.1242 -2.9766 -0.1724 -0.0823 2.2976 Paramagnetic contribution to J (Hz): -1.0618 -1.2263 -1.2215 2.3572 -2.3166 2.7560 0.5311 -0.1134 -2.5384 Fermi-contact contribution to J (Hz): -0.1253 0.0000 0.0000 0.0000 -0.1253 0.0000 0.0000 0.0000 -0.1253 Spin-dipolar contribution to J (Hz): 0.0067 -0.0986 0.0243 0.0279 0.0215 0.0372 0.0859 -0.0527 0.0141 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0537 -0.3906 0.3297 -0.3906 0.0119 -0.3454 0.3297 -0.3454 0.0419 Total spin-spin coupling tensor J (Hz): 0.2153 -0.8594 0.7471 -0.8095 -0.2843 -0.5287 0.7744 -0.5938 -0.3100 Diagonalized JT*J matrix: J[19,20](DSO) 1.111 0.918 3.842 iso= 1.957 J[19,20](PSO) -1.534 -1.265 -3.117 iso= -1.972 J[19,20](FC) -0.125 -0.125 -0.125 iso= -0.125 J[19,20](SD) -0.013 -0.023 0.078 iso= 0.014 J[19,20](SD/FC) -0.272 -0.402 0.674 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) -0.834 -0.898 1.352 iso= -0.126 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3318 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3055 1.8345 2.3085 1.4992 2.6973 0.2571 -2.7333 -0.5420 1.0543 Paramagnetic contribution to J (Hz): -2.4080 -1.6619 -2.1273 -1.3158 -3.1426 -0.2542 2.8201 0.5626 -1.5129 Fermi-contact contribution to J (Hz): -0.2947 0.0000 0.0000 0.0000 -0.2947 0.0000 0.0000 0.0000 -0.2947 Spin-dipolar contribution to J (Hz): 0.0655 0.0518 -0.1022 0.0748 -0.0347 0.0109 0.1214 0.0289 -0.0185 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6285 0.5836 0.0093 0.5836 -0.1802 0.0558 0.0093 0.0558 -0.4483 Total spin-spin coupling tensor J (Hz): 1.2967 0.8081 0.0883 0.8419 -0.9550 0.0695 0.2175 0.1053 -1.2202 Diagonalized JT*J matrix: J[19,21](DSO) 1.481 1.397 4.178 iso= 2.352 J[19,21](PSO) -1.954 -1.767 -3.343 iso= -2.355 J[19,21](FC) -0.295 -0.295 -0.295 iso= -0.295 J[19,21](SD) -0.016 -0.058 0.087 iso= 0.004 J[19,21](SD/FC) -0.345 -0.511 0.856 iso= 0.000 --------------- --------------- --------------- --------------- J[19,21](Total) -1.129 -1.233 1.484 iso= -0.293 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5677 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9616 0.5283 1.3014 0.3446 -0.4352 -0.0357 -1.1710 -0.0636 -0.8494 Paramagnetic contribution to J (Hz): -0.8153 -0.5224 -1.2722 -0.3416 0.3777 0.0368 1.2211 0.0710 0.7705 Fermi-contact contribution to J (Hz): 0.0464 0.0000 0.0000 0.0000 0.0464 0.0000 0.0000 0.0000 0.0464 Spin-dipolar contribution to J (Hz): 0.0192 0.0021 0.0014 -0.0060 0.0051 0.0075 0.0017 0.0019 0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0041 0.0275 -0.0219 0.0275 0.0044 0.0122 -0.0219 0.0122 -0.0084 Total spin-spin coupling tensor J (Hz): 0.2158 0.0356 0.0087 0.0245 -0.0017 0.0208 0.0298 0.0214 -0.0296 Diagonalized JT*J matrix: J[19,22](DSO) -0.645 -0.747 1.069 iso= -0.108 J[19,22](PSO) 0.586 0.672 -0.925 iso= 0.111 J[19,22](FC) 0.046 0.046 0.046 iso= 0.046 J[19,22](SD) 0.010 0.007 0.018 iso= 0.012 J[19,22](SD/FC) 0.006 -0.018 0.012 iso= -0.000 --------------- --------------- --------------- --------------- J[19,22](Total) 0.004 -0.040 0.221 iso= 0.062 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6680 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3271 0.3152 1.1258 -1.5125 -0.5292 -0.9910 -0.0323 -0.0034 -0.4462 Paramagnetic contribution to J (Hz): -0.2144 -0.3746 -1.0733 1.4711 0.4670 0.9689 0.1000 -0.0349 0.4050 Fermi-contact contribution to J (Hz): 0.0192 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 0.0000 0.0192 Spin-dipolar contribution to J (Hz): 0.0171 -0.0066 0.0015 -0.0033 0.0073 0.0007 0.0019 0.0055 0.0113 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0276 -0.0299 0.0003 -0.0299 0.0132 -0.0115 0.0003 -0.0115 0.0144 Total spin-spin coupling tensor J (Hz): 0.1214 -0.0960 0.0543 -0.0746 -0.0225 -0.0328 0.0699 -0.0443 0.0036 Diagonalized JT*J matrix: J[19,23](DSO) -0.690 -0.908 0.949 iso= -0.216 J[19,23](PSO) 0.629 0.842 -0.814 iso= 0.219 J[19,23](FC) 0.019 0.019 0.019 iso= 0.019 J[19,23](SD) 0.010 0.007 0.018 iso= 0.012 J[19,23](SD/FC) 0.008 -0.021 0.013 iso= 0.000 --------------- --------------- --------------- --------------- J[19,23](Total) -0.023 -0.062 0.187 iso= 0.034 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7754 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6312 0.3800 -0.2848 3.8000 4.7853 -1.7960 -4.3530 -11.3121 -3.7393 Paramagnetic contribution to J (Hz): 4.6356 0.3102 0.3623 -2.8369 -3.0062 0.6531 4.1487 9.5405 3.8387 Fermi-contact contribution to J (Hz): -13.1924 0.0000 0.0000 0.0000 -13.1924 0.0000 0.0000 0.0000 -13.1924 Spin-dipolar contribution to J (Hz): 0.0518 0.1825 0.5733 0.5350 0.5650 0.3239 0.1901 -0.4856 0.7081 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.4676 -2.1420 -2.3832 -2.1420 -0.5915 0.1630 -2.3832 0.1630 -1.8761 Total spin-spin coupling tensor J (Hz): -11.6685 -1.2693 -1.7324 -0.6438 -11.4398 -0.6560 -2.3974 -2.0942 -14.2610 Diagonalized JT*J matrix: J[20,21](DSO) -5.612 8.924 -7.897 iso= -1.528 J[20,21](PSO) 4.264 -6.156 7.360 iso= 1.823 J[20,21](FC) -13.192 -13.192 -13.192 iso= -13.192 J[20,21](SD) -0.276 0.693 0.908 iso= 0.442 J[20,21](SD/FC) 4.359 -1.175 -3.184 iso= 0.000 --------------- --------------- --------------- --------------- J[20,21](Total) -10.457 -10.907 -16.006 iso= -12.456 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9093 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7778 4.2295 0.4301 1.9339 -1.8807 -0.0073 -3.0972 -2.1060 -3.5707 Paramagnetic contribution to J (Hz): -0.2716 -3.9109 -0.5514 -1.5938 1.6231 -0.0658 3.0076 2.0911 3.2060 Fermi-contact contribution to J (Hz): 4.2853 0.0000 0.0000 0.0000 4.2853 0.0000 0.0000 0.0000 4.2853 Spin-dipolar contribution to J (Hz): -0.0402 0.0042 0.0085 -0.0051 -0.0473 0.0151 -0.0130 0.0337 -0.0265 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6890 0.1153 -0.1364 0.1153 0.4508 -0.1913 -0.1364 -0.1913 0.2383 Total spin-spin coupling tensor J (Hz): 4.0623 0.4381 -0.2492 0.4503 4.4312 -0.2495 -0.2390 -0.1726 4.1324 Diagonalized JT*J matrix: J[20,22](DSO) -2.858 -4.083 2.268 iso= -1.558 J[20,22](PSO) 2.844 3.704 -1.990 iso= 1.519 J[20,22](FC) 4.285 4.285 4.285 iso= 4.285 J[20,22](SD) -0.048 -0.011 -0.056 iso= -0.038 J[20,22](SD/FC) -0.482 0.129 0.354 iso= 0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 3.741 4.024 4.862 iso= 4.209 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3292 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.3327 3.0653 1.0108 -4.5202 -2.0761 -1.1995 0.4026 0.2026 0.2207 Paramagnetic contribution to J (Hz): -3.3507 -3.1691 -0.7265 4.2725 1.6790 1.1770 -0.1561 -0.1958 -0.6952 Fermi-contact contribution to J (Hz): 11.9163 0.0000 0.0000 0.0000 11.9163 0.0000 0.0000 0.0000 11.9163 Spin-dipolar contribution to J (Hz): 0.2949 -0.0477 0.0249 0.0458 0.3067 0.0167 0.0597 -0.0008 0.0642 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5434 -0.0978 0.1187 -0.0978 -0.3771 -0.1298 0.1187 -0.1298 -0.1662 Total spin-spin coupling tensor J (Hz): 13.7365 -0.2494 0.4278 -0.2997 11.4487 -0.1356 0.4249 -0.1238 11.3397 Diagonalized JT*J matrix: J[20,23](DSO) -0.540 -1.530 4.548 iso= 0.826 J[20,23](PSO) 0.052 1.079 -3.498 iso= -0.789 J[20,23](FC) 11.916 11.916 11.916 iso= 11.916 J[20,23](SD) 0.103 0.260 0.302 iso= 0.222 J[20,23](SD/FC) -0.301 -0.276 0.577 iso= 0.000 --------------- --------------- --------------- --------------- J[20,23](Total) 11.231 11.449 13.846 iso= 12.175 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2892 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.5781 -2.3286 4.7262 0.9426 0.1678 0.3390 -2.4643 0.6978 -1.4743 Paramagnetic contribution to J (Hz): -3.5388 2.1198 -4.4114 -1.1220 -0.6853 -0.4081 2.6429 -0.7550 1.0702 Fermi-contact contribution to J (Hz): 13.7578 0.0000 0.0000 0.0000 13.7578 0.0000 0.0000 0.0000 13.7578 Spin-dipolar contribution to J (Hz): 0.3176 0.0113 -0.0735 -0.0259 0.1151 -0.1028 0.0700 -0.1112 0.2509 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6119 -0.1224 0.1862 -0.1224 -0.2097 0.0489 0.1862 0.0489 -0.4022 Total spin-spin coupling tensor J (Hz): 15.7266 -0.3198 0.4276 -0.3277 13.1458 -0.1230 0.4348 -0.1195 13.2025 Diagonalized JT*J matrix: J[21,22](DSO) 0.007 -1.593 4.858 iso= 1.091 J[21,22](PSO) -0.541 1.139 -3.752 iso= -1.051 J[21,22](FC) 13.758 13.758 13.758 iso= 13.758 J[21,22](SD) 0.065 0.300 0.318 iso= 0.228 J[21,22](SD/FC) -0.240 -0.419 0.659 iso= -0.000 --------------- --------------- --------------- --------------- J[21,22](Total) 13.049 13.184 15.841 iso= 14.025 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9158 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8441 -1.9905 3.1592 -3.3072 -0.4482 -4.2072 0.3579 -0.7387 -2.4567 Paramagnetic contribution to J (Hz): 2.0146 1.5786 -2.8733 2.8957 0.3790 4.0148 -0.0547 0.4770 2.2399 Fermi-contact contribution to J (Hz): 4.5147 0.0000 0.0000 0.0000 4.5147 0.0000 0.0000 0.0000 4.5147 Spin-dipolar contribution to J (Hz): -0.0446 -0.0008 0.0144 -0.0145 -0.0445 0.0286 -0.0109 0.0160 -0.0242 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6338 0.2277 -0.2273 0.2277 0.4243 -0.1601 -0.2273 -0.1601 0.2096 Total spin-spin coupling tensor J (Hz): 4.0069 -0.1849 0.0730 -0.1982 4.8253 -0.3238 0.0649 -0.4057 4.4833 Diagonalized JT*J matrix: J[21,23](DSO) -2.881 -4.105 2.237 iso= -1.583 J[21,23](PSO) 2.869 3.726 -1.962 iso= 1.544 J[21,23](FC) 4.515 4.515 4.515 iso= 4.515 J[21,23](SD) -0.047 -0.010 -0.056 iso= -0.038 J[21,23](SD/FC) -0.492 0.132 0.360 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) 3.964 4.258 5.094 iso= 4.439 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7747 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.1245 -0.3473 0.5875 6.1332 4.4736 -11.0248 -1.3139 -2.4636 -2.9177 Paramagnetic contribution to J (Hz): 5.2280 0.4930 -1.1847 -5.5156 -2.6144 9.2724 0.5768 1.2635 2.8386 Fermi-contact contribution to J (Hz): -13.1874 0.0000 0.0000 0.0000 -13.1874 0.0000 0.0000 0.0000 -13.1874 Spin-dipolar contribution to J (Hz): 0.2373 -0.5147 -0.4415 0.0891 0.7009 -0.4219 -0.6418 0.2941 0.3892 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.3122 1.3917 3.3796 1.3917 -1.4372 0.0396 3.3796 0.0396 0.1234 Total spin-spin coupling tensor J (Hz): -12.5344 1.0227 2.3409 2.0984 -12.0645 -2.1346 2.0008 -0.8663 -12.7540 Diagonalized JT*J matrix: J[22,23](DSO) -5.606 8.921 -7.883 iso= -1.523 J[22,23](PSO) 4.257 -6.151 7.346 iso= 1.817 J[22,23](FC) -13.187 -13.187 -13.187 iso= -13.187 J[22,23](SD) -0.274 0.695 0.907 iso= 0.442 J[22,23](SD/FC) 4.358 -1.177 -3.183 iso= -0.001 --------------- --------------- --------------- --------------- J[22,23](Total) -10.453 -10.900 -16.000 iso= -12.451 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 3.035 11.198 -3.078 0.129 0.000 11 H 3.035 0.000 18.464 -2.948 0.041 0.000 12 H 11.198 18.464 0.000 3.483 -0.175 0.040 13 H -3.078 -2.948 3.483 0.000 3.657 -3.685 14 H 0.129 0.041 -0.175 3.657 0.000 9.561 15 H 0.000 0.000 0.040 -3.685 9.561 0.000 16 H 0.000 0.000 -0.065 2.876 -3.655 3.651 17 H 0.000 0.000 0.000 -0.063 0.038 -0.143 18 H 0.000 0.000 0.000 0.000 0.000 0.124 19 H 0.000 0.000 0.000 0.000 0.000 0.037 20 H 0.000 0.037 0.000 0.415 -0.053 1.040 21 H 0.000 0.062 0.000 -0.652 0.079 -0.365 22 H -0.062 -0.360 -0.606 11.349 -0.366 0.074 23 H 0.057 -0.137 -0.635 6.670 1.039 -0.049 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 0.000 0.000 0.000 11 H 0.000 0.000 0.000 0.000 0.037 0.062 12 H -0.065 0.000 0.000 0.000 0.000 0.000 13 H 2.876 -0.063 0.000 0.000 0.415 -0.652 14 H -3.655 0.038 0.000 0.000 -0.053 0.079 15 H 3.651 -0.143 0.124 0.037 1.040 -0.365 16 H 0.000 3.493 -3.059 -2.951 6.505 11.406 17 H 3.493 0.000 11.194 18.506 -0.634 -0.603 18 H -3.059 11.194 0.000 3.034 0.039 -0.075 19 H -2.951 18.506 3.034 0.000 -0.126 -0.293 20 H 6.505 -0.634 0.039 -0.126 0.000 -12.456 21 H 11.406 -0.603 -0.075 -0.293 -12.456 0.000 22 H -0.637 0.000 0.000 0.062 4.209 14.025 23 H 0.417 0.000 0.000 0.034 12.175 4.439 22 H 23 H 10 H -0.062 0.057 11 H -0.360 -0.137 12 H -0.606 -0.635 13 H 11.349 6.670 14 H -0.366 1.039 15 H 0.074 -0.049 16 H -0.637 0.417 17 H 0.000 0.000 18 H 0.000 0.000 19 H 0.062 0.034 20 H 4.209 12.175 21 H 14.025 4.439 22 H 0.000 -12.451 23 H -12.451 0.000 NMR spin-spin coupling calculation done in 7.6 sec Maximum memory used throughout the entire PROP-calculation: 220.7 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 ... 396.996 sec (= 6.617 min) Startup calculation ... 9.677 sec (= 0.161 min) 2.4 % SCF iterations ... 121.729 sec (= 2.029 min) 30.7 % Property integrals ... 13.382 sec (= 0.223 min) 3.4 % SCF Response ... 243.350 sec (= 4.056 min) 61.3 % Property calculations ... 8.858 sec (= 0.148 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 6 minutes 37 seconds 840 msec