***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:45:18 2026 * Host name: algochem-pc1 * Process ID: 27865 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5} *********************************** *************************************** 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 -3.197463 -0.044722 -0.254296 C -2.340292 1.076090 -0.781326 C -0.876429 0.954148 -0.336921 C -0.365919 -0.485756 -0.484503 C 1.099528 -0.679851 -0.214143 C 1.986883 0.254419 0.208730 C 3.391443 -0.020267 0.468754 C 4.292620 0.896802 0.889815 C -1.210213 -1.437829 0.397697 C -2.687950 -1.167857 0.290383 H -4.292269 0.075735 -0.322678 H -2.758754 2.053678 -0.456199 H -2.403978 1.095895 -1.895039 H -0.785693 1.257876 0.729463 H -0.240841 1.651579 -0.920559 H -0.549564 -0.798637 -1.541586 H 1.470134 -1.712564 -0.361355 H 1.652353 1.294032 0.372443 H 3.723176 -1.062031 0.303839 H 4.000699 1.945585 1.065525 H 5.344814 0.631430 1.071664 H -0.883748 -1.342427 1.460254 H -0.996531 -2.494959 0.125173 H -3.372005 -1.940370 0.681519 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.042329 -0.084512 -0.480550 1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492 2 C 6.0000 0 12.011 -1.656211 1.803078 -0.636688 3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578 4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404672 5 C 6.0000 0 12.011 3.754665 0.480782 0.394443 6 C 6.0000 0 12.011 6.408898 -0.038299 0.885817 7 C 6.0000 0 12.011 8.111876 1.694710 1.681507 8 C 6.0000 0 12.011 -2.286971 -2.717103 0.751538 9 C 6.0000 0 12.011 -5.079489 -2.206930 0.548744 10 H 1.0000 0 1.008 -8.111213 0.143118 -0.609773 11 H 1.0000 0 1.008 -5.213290 3.880889 -0.862091 12 H 1.0000 0 1.008 -4.542860 2.070941 -3.581105 13 H 1.0000 0 1.008 -1.484745 2.377041 1.378485 14 H 1.0000 0 1.008 -0.455124 3.121032 -1.739604 15 H 1.0000 0 1.008 -1.038525 -1.509205 -2.913175 16 H 1.0000 0 1.008 2.778151 -3.236277 -0.682862 17 H 1.0000 0 1.008 3.122495 2.445366 0.703815 18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172 19 H 1.0000 0 1.008 7.560225 3.676623 2.013550 20 H 1.0000 0 1.008 10.100235 1.193230 2.025151 21 H 1.0000 0 1.008 -1.670042 -2.536819 2.759480 22 H 1.0000 0 1.008 -1.883171 -4.714789 0.236543 23 H 1.0000 0 1.008 -6.372166 -3.666768 1.287884 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506227832529 0.00000000 0.00000000 C 2 1 0 1.534685810894 112.48085213 0.00000000 C 3 2 1 1.534836941190 111.34386111 44.45374967 C 4 3 2 1.502764887943 115.35504059 173.73548713 C 5 4 3 1.356127170679 127.24327269 3.78494123 C 6 5 4 1.454597426360 123.88078788 178.97480842 C 7 6 5 1.352933073663 124.80667453 179.95165330 C 4 3 2 1.548403111520 109.91919494 299.42892446 C 1 2 3 1.348225106737 123.10531058 346.45957632 H 1 2 3 1.103533490388 117.49537270 166.32131323 H 2 1 3 1.111978556141 109.73810872 237.03173344 H 2 1 3 1.115708201543 109.26875763 122.69023961 H 3 2 1 1.112501036016 109.49190467 284.18234309 H 3 2 1 1.109511343137 110.12970634 167.26279246 H 4 3 2 1.117606583318 107.39351141 54.41737241 H 5 4 3 1.107030406334 115.02573663 182.33137224 H 6 5 4 1.104313115488 119.77352509 358.87464842 H 7 6 5 1.105674442234 116.16570961 359.90623831 H 8 7 6 1.102740973860 121.19353612 359.95118845 H 8 7 6 1.100274316169 121.66392114 179.94673347 H 9 4 3 1.115664965874 109.29867723 282.17024300 H 9 4 3 1.112408721918 109.87681763 167.48071828 H 10 1 2 1.103492160684 119.47960427 178.43958461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846358098770 0.00000000 0.00000000 C 2 1 0 2.900135884204 112.48085213 0.00000000 C 3 2 1 2.900421479074 111.34386111 44.45374967 C 4 3 2 2.839814081885 115.35504059 173.73548713 C 5 4 3 2.562708955353 127.24327269 3.78494123 C 6 5 4 2.748790770926 123.88078788 178.97480842 C 7 6 5 2.556672986747 124.80667453 179.95165330 C 4 3 2 2.926057825684 109.91919494 299.42892446 C 1 2 3 2.547776218609 123.10531058 346.45957632 H 1 2 3 2.085376076444 117.49537270 166.32131323 H 2 1 3 2.101334937899 109.73810872 237.03173344 H 2 1 3 2.108382946286 109.26875763 122.69023961 H 3 2 1 2.102322281773 109.49190467 284.18234309 H 3 2 1 2.096672581007 110.12970634 167.26279246 H 4 3 2 2.111970367938 107.39351141 54.41737241 H 5 4 3 2.091984289896 115.02573663 182.33137224 H 6 5 4 2.086849354369 119.77352509 358.87464842 H 7 6 5 2.089421889099 116.16570961 359.90623831 H 8 7 6 2.083878437249 121.19353612 359.95118845 H 8 7 6 2.079217129747 121.66392114 179.94673347 H 9 4 3 2.108301242712 109.29867723 282.17024300 H 9 4 3 2.102147833411 109.87681763 167.48071828 H 10 1 2 2.085297974621 119.47960427 178.43958461 --------------------- 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 ... 67670 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 99440 la=0 lb=0: 10246 shell pairs la=1 lb=0: 16389 shell pairs la=1 lb=1: 6675 shell pairs la=2 lb=0: 9911 shell pairs la=2 lb=1: 7995 shell pairs la=2 lb=2: 2400 shell pairs la=3 lb=0: 4623 shell pairs la=3 lb=1: 3706 shell pairs la=3 lb=2: 2186 shell pairs la=3 lb=3: 547 shell pairs la=4 lb=0: 1167 shell pairs la=4 lb=1: 937 shell pairs la=4 lb=2: 577 shell pairs la=4 lb=3: 271 shell pairs la=4 lb=4: 40 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 89.16 MB left = 4006.84 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.7 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170528845765 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.452e-06 Time for diagonalization ... 0.148 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.102 sec Total time needed ... 0.260 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 ... 109696 Total number of batches ... 1727 Average number of points per batch ... 63 Average number of grid points per atom ... 4571 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 190.9 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 .... 485.1705288458 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.3 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 73.982614980 EX = -55.183017043 EC = -2.410881154 EX+EC = -57.593898197 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.8 sec Maximum memory used throughout the entire GUESS-calculation: 160.1 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 -388.8184700499139694 0.00e+00 6.57e-04 2.70e-02 1.45e-01 0.700 5.9 2 -388.9447907865931597 -1.26e-01 4.95e-04 1.63e-02 6.58e-02 0.700 6.2 ***Turning on AO-DIIS*** 3 -388.9898713900246889 -4.51e-02 2.10e-04 4.87e-03 2.18e-02 0.700 5.7 4 -389.0160630192180520 -2.62e-02 3.64e-04 7.80e-03 9.89e-03 0.000 5.5 5 -389.0750944377851397 -5.90e-02 9.50e-05 2.61e-03 6.82e-03 0.000 5.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0757470211225950 -6.53e-04 3.57e-05 7.70e-04 1.60e-03 5.5 *** Restarting incremental Fock matrix formation *** 7 -389.0757966521090907 -4.96e-05 3.77e-05 9.43e-04 3.54e-04 5.4 8 -389.0757900575630970 6.59e-06 1.42e-05 6.80e-04 1.25e-03 4.8 9 -389.0758014319662266 -1.14e-05 1.60e-05 4.00e-04 4.03e-04 4.7 10 -389.0758002449117043 1.19e-06 4.90e-06 2.47e-04 1.98e-04 4.4 11 -389.0758035295969535 -3.28e-06 5.89e-06 1.42e-04 1.25e-04 4.3 12 -389.0758031126967467 4.17e-07 3.02e-06 9.13e-05 1.80e-04 4.5 13 -389.0758037179661528 -6.05e-07 1.55e-06 3.70e-05 1.40e-05 4.6 14 -389.0758037129650688 5.00e-09 7.47e-07 1.83e-05 3.22e-05 4.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.07580380724022 Eh -10587.29087 eV Components: Nuclear Repulsion : 485.17052884576498 Eh 13202.16127 eV Electronic Energy : -874.24633265300520 Eh -23789.45214 eV One Electron Energy: -1485.18707559326367 Eh -40413.99493 eV Two Electron Energy: 610.94074294025847 Eh 16624.54279 eV Virial components: Potential Energy : -775.89067198313137 Eh -21113.05855 eV Kinetic Energy : 386.81486817589121 Eh 10525.76768 eV Virial Ratio : 2.00584500704952 DFT components: N(Alpha) : 37.000035913923 electrons N(Beta) : 37.000035913923 electrons N(Total) : 74.000071827846 electrons E(X) : -56.449017046618 Eh E(C) : -2.407142985558 Eh E(XC) : -58.856160032176 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.0011e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8316e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.4696e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6033e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.2229e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9056e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.901056 -269.4214 1 2.0000 -9.894400 -269.2403 2 2.0000 -9.893497 -269.2158 3 2.0000 -9.893187 -269.2073 4 2.0000 -9.891517 -269.1619 5 2.0000 -9.890105 -269.1234 6 2.0000 -9.887661 -269.0569 7 2.0000 -9.885584 -269.0004 8 2.0000 -9.884903 -268.9819 9 2.0000 -9.883165 -268.9346 10 2.0000 -0.768911 -20.9231 11 2.0000 -0.729025 -19.8378 12 2.0000 -0.691064 -18.8048 13 2.0000 -0.673728 -18.3331 14 2.0000 -0.640830 -17.4379 15 2.0000 -0.566983 -15.4284 16 2.0000 -0.558230 -15.1902 17 2.0000 -0.511360 -13.9148 18 2.0000 -0.488054 -13.2806 19 2.0000 -0.461677 -12.5629 20 2.0000 -0.443114 -12.0578 21 2.0000 -0.416595 -11.3361 22 2.0000 -0.406601 -11.0642 23 2.0000 -0.381278 -10.3751 24 2.0000 -0.380527 -10.3547 25 2.0000 -0.365470 -9.9449 26 2.0000 -0.347336 -9.4515 27 2.0000 -0.341367 -9.2891 28 2.0000 -0.339109 -9.2276 29 2.0000 -0.333314 -9.0699 30 2.0000 -0.303833 -8.2677 31 2.0000 -0.294803 -8.0220 32 2.0000 -0.283635 -7.7181 33 2.0000 -0.279561 -7.6072 34 2.0000 -0.273067 -7.4305 35 2.0000 -0.215301 -5.8586 36 2.0000 -0.202020 -5.4972 37 0.0000 -0.063490 -1.7276 38 0.0000 -0.025908 -0.7050 39 0.0000 -0.011959 -0.3254 40 0.0000 -0.003853 -0.1048 41 0.0000 0.004603 0.1253 42 0.0000 0.006431 0.1750 43 0.0000 0.012156 0.3308 44 0.0000 0.016775 0.4565 45 0.0000 0.020648 0.5619 46 0.0000 0.036958 1.0057 47 0.0000 0.038772 1.0550 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.120912 1 C : -0.211166 2 C : -0.232978 3 C : 0.051077 4 C : -0.106687 5 C : -0.091600 6 C : -0.064789 7 C : -0.227220 8 C : -0.195563 9 C : -0.119162 10 H : 0.097426 11 H : 0.092170 12 H : 0.104375 13 H : 0.135577 14 H : 0.110721 15 H : 0.106767 16 H : 0.059745 17 H : 0.038700 18 H : 0.069706 19 H : 0.089548 20 H : 0.106009 21 H : 0.113728 22 H : 0.098836 23 H : 0.095691 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.159530 s : 3.159530 pz : 0.954842 p : 2.852457 px : 0.981318 py : 0.916297 dz2 : 0.016283 d : 0.100562 dxz : 0.008423 dyz : 0.018476 dx2y2 : 0.037462 dxy : 0.019918 f0 : 0.000550 f : 0.007886 f+1 : 0.000861 f-1 : 0.001500 f+2 : 0.000850 f-2 : 0.000989 f+3 : 0.001155 f-3 : 0.001982 g0 : 0.000038 g : 0.000477 g+1 : 0.000011 g-1 : 0.000023 g+2 : 0.000043 g-2 : 0.000051 g+3 : 0.000078 g-3 : 0.000039 g+4 : 0.000107 g-4 : 0.000088 1 C s : 3.263701 s : 3.263701 pz : 0.979411 p : 2.826487 px : 0.891524 py : 0.955553 dz2 : 0.032898 d : 0.113720 dxz : 0.017245 dyz : 0.011185 dx2y2 : 0.024138 dxy : 0.028255 f0 : 0.001011 f : 0.006808 f+1 : 0.000880 f-1 : 0.000593 f+2 : 0.001018 f-2 : 0.000713 f+3 : 0.001073 f-3 : 0.001520 g0 : 0.000103 g : 0.000450 g+1 : 0.000048 g-1 : 0.000049 g+2 : 0.000020 g-2 : 0.000016 g+3 : 0.000049 g-3 : 0.000022 g+4 : 0.000063 g-4 : 0.000080 2 C s : 3.269390 s : 3.269390 pz : 1.041501 p : 2.836728 px : 0.879406 py : 0.915821 dz2 : 0.027048 d : 0.119150 dxz : 0.019002 dyz : 0.020573 dx2y2 : 0.020048 dxy : 0.032480 f0 : 0.001118 f : 0.007266 f+1 : 0.000827 f-1 : 0.000568 f+2 : 0.000995 f-2 : 0.000824 f+3 : 0.001121 f-3 : 0.001814 g0 : 0.000070 g : 0.000444 g+1 : 0.000042 g-1 : 0.000069 g+2 : 0.000039 g-2 : 0.000021 g+3 : 0.000044 g-3 : 0.000023 g+4 : 0.000071 g-4 : 0.000066 3 C s : 3.100853 s : 3.100853 pz : 0.989721 p : 2.675623 px : 0.802161 py : 0.883740 dz2 : 0.038858 d : 0.162690 dxz : 0.025465 dyz : 0.028936 dx2y2 : 0.034539 dxy : 0.034893 f0 : 0.001159 f : 0.009289 f+1 : 0.001038 f-1 : 0.001126 f+2 : 0.001548 f-2 : 0.000733 f+3 : 0.001464 f-3 : 0.002221 g0 : 0.000059 g : 0.000469 g+1 : 0.000051 g-1 : 0.000066 g+2 : 0.000044 g-2 : 0.000031 g+3 : 0.000045 g-3 : 0.000026 g+4 : 0.000073 g-4 : 0.000073 4 C s : 3.192804 s : 3.192804 pz : 0.942925 p : 2.807120 px : 0.905529 py : 0.958667 dz2 : 0.012382 d : 0.098396 dxz : 0.024122 dyz : 0.007216 dx2y2 : 0.029173 dxy : 0.025504 f0 : 0.000770 f : 0.007904 f+1 : 0.001122 f-1 : 0.000819 f+2 : 0.001053 f-2 : 0.000640 f+3 : 0.001486 f-3 : 0.002013 g0 : 0.000031 g : 0.000462 g+1 : 0.000022 g-1 : 0.000012 g+2 : 0.000026 g-2 : 0.000054 g+3 : 0.000061 g-3 : 0.000036 g+4 : 0.000100 g-4 : 0.000121 5 C s : 3.183233 s : 3.183233 pz : 0.946858 p : 2.795031 px : 0.891367 py : 0.956806 dz2 : 0.010971 d : 0.104922 dxz : 0.025200 dyz : 0.007556 dx2y2 : 0.034394 dxy : 0.026800 f0 : 0.000855 f : 0.007922 f+1 : 0.001066 f-1 : 0.000836 f+2 : 0.000947 f-2 : 0.000592 f+3 : 0.001564 f-3 : 0.002062 g0 : 0.000027 g : 0.000492 g+1 : 0.000024 g-1 : 0.000014 g+2 : 0.000027 g-2 : 0.000055 g+3 : 0.000063 g-3 : 0.000045 g+4 : 0.000110 g-4 : 0.000126 6 C s : 3.168258 s : 3.168258 pz : 0.931268 p : 2.778908 px : 0.904218 py : 0.943422 dz2 : 0.011633 d : 0.109182 dxz : 0.026428 dyz : 0.008206 dx2y2 : 0.036177 dxy : 0.026738 f0 : 0.000840 f : 0.007947 f+1 : 0.001084 f-1 : 0.000826 f+2 : 0.000971 f-2 : 0.000611 f+3 : 0.001599 f-3 : 0.002016 g0 : 0.000028 g : 0.000493 g+1 : 0.000025 g-1 : 0.000014 g+2 : 0.000027 g-2 : 0.000056 g+3 : 0.000061 g-3 : 0.000047 g+4 : 0.000109 g-4 : 0.000127 7 C s : 3.227831 s : 3.227831 pz : 0.971705 p : 2.933056 px : 0.992697 py : 0.968654 dz2 : 0.006901 d : 0.060545 dxz : 0.007607 dyz : 0.006492 dx2y2 : 0.028387 dxy : 0.011158 f0 : 0.000536 f : 0.005360 f+1 : 0.000844 f-1 : 0.000813 f+2 : 0.000437 f-2 : 0.000549 f+3 : 0.001097 f-3 : 0.001085 g0 : 0.000022 g : 0.000428 g+1 : 0.000014 g-1 : 0.000013 g+2 : 0.000019 g-2 : 0.000050 g+3 : 0.000047 g-3 : 0.000044 g+4 : 0.000096 g-4 : 0.000123 8 C s : 3.256992 s : 3.256992 pz : 0.983967 p : 2.813197 px : 0.877714 py : 0.951517 dz2 : 0.035192 d : 0.117995 dxz : 0.023445 dyz : 0.007611 dx2y2 : 0.031724 dxy : 0.020023 f0 : 0.000991 f : 0.006933 f+1 : 0.000990 f-1 : 0.000686 f+2 : 0.001124 f-2 : 0.000640 f+3 : 0.001033 f-3 : 0.001469 g0 : 0.000059 g : 0.000445 g+1 : 0.000073 g-1 : 0.000045 g+2 : 0.000042 g-2 : 0.000027 g+3 : 0.000036 g-3 : 0.000034 g+4 : 0.000065 g-4 : 0.000067 9 C s : 3.166238 s : 3.166238 pz : 0.969273 p : 2.845221 px : 0.898022 py : 0.977926 dz2 : 0.010522 d : 0.099321 dxz : 0.020743 dyz : 0.011603 dx2y2 : 0.022139 dxy : 0.034313 f0 : 0.000852 f : 0.007906 f+1 : 0.000621 f-1 : 0.001182 f+2 : 0.001191 f-2 : 0.000810 f+3 : 0.001297 f-3 : 0.001951 g0 : 0.000027 g : 0.000477 g+1 : 0.000030 g-1 : 0.000022 g+2 : 0.000036 g-2 : 0.000043 g+3 : 0.000081 g-3 : 0.000042 g+4 : 0.000105 g-4 : 0.000090 10 H s : 0.856799 s : 0.856799 pz : 0.016627 p : 0.042066 px : 0.012688 py : 0.012750 dz2 : 0.000246 d : 0.003680 dxz : 0.001377 dyz : 0.000085 dx2y2 : 0.000519 dxy : 0.001452 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000001 f+3 : 0.000003 f-3 : 0.000010 11 H s : 0.862361 s : 0.862361 pz : 0.014625 p : 0.041240 px : 0.013934 py : 0.012680 dz2 : 0.000659 d : 0.004192 dxz : 0.000292 dyz : 0.001111 dx2y2 : 0.001082 dxy : 0.001049 f0 : 0.000002 f : 0.000038 f+1 : 0.000002 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000012 12 H s : 0.849485 s : 0.849485 pz : 0.012786 p : 0.041916 px : 0.013057 py : 0.016074 dz2 : 0.000539 d : 0.004186 dxz : 0.001688 dyz : 0.001775 dx2y2 : 0.000106 dxy : 0.000078 f0 : 0.000005 f : 0.000038 f+1 : 0.000014 f-1 : 0.000017 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.819377 s : 0.819377 pz : 0.010815 p : 0.040950 px : 0.015068 py : 0.015067 dz2 : 0.000708 d : 0.004061 dxz : 0.001539 dyz : 0.001313 dx2y2 : 0.000321 dxy : 0.000179 f0 : 0.000009 f : 0.000035 f+1 : 0.000012 f-1 : 0.000007 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000001 14 H s : 0.846639 s : 0.846639 pz : 0.011945 p : 0.038527 px : 0.014657 py : 0.011925 dz2 : 0.001172 d : 0.004076 dxz : 0.000588 dyz : 0.000451 dx2y2 : 0.001375 dxy : 0.000490 f0 : 0.000002 f : 0.000036 f+1 : 0.000007 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000007 15 H s : 0.839816 s : 0.839816 pz : 0.018039 p : 0.049090 px : 0.016366 py : 0.014685 dz2 : 0.000807 d : 0.004290 dxz : 0.001474 dyz : 0.001346 dx2y2 : 0.000463 dxy : 0.000201 f0 : 0.000009 f : 0.000036 f+1 : 0.000011 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000001 16 H s : 0.890063 s : 0.890063 pz : 0.016985 p : 0.046278 px : 0.013995 py : 0.015298 dz2 : 0.000297 d : 0.003883 dxz : 0.000187 dyz : 0.001297 dx2y2 : 0.000957 dxy : 0.001145 f0 : 0.000005 f : 0.000031 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000009 17 H s : 0.908736 s : 0.908736 pz : 0.016954 p : 0.048413 px : 0.015565 py : 0.015895 dz2 : 0.000311 d : 0.004121 dxz : 0.000254 dyz : 0.001270 dx2y2 : 0.001041 dxy : 0.001246 f0 : 0.000005 f : 0.000030 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000007 18 H s : 0.882268 s : 0.882268 pz : 0.016910 p : 0.044139 px : 0.012057 py : 0.015172 dz2 : 0.000303 d : 0.003860 dxz : 0.000198 dyz : 0.001278 dx2y2 : 0.000827 dxy : 0.001254 f0 : 0.000004 f : 0.000028 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000007 19 H s : 0.861615 s : 0.861615 pz : 0.018184 p : 0.045017 px : 0.012130 py : 0.014703 dz2 : 0.000333 d : 0.003791 dxz : 0.000101 dyz : 0.001334 dx2y2 : 0.000771 dxy : 0.001252 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000006 f-3 : 0.000006 20 H s : 0.845882 s : 0.845882 pz : 0.018965 p : 0.044312 px : 0.013997 py : 0.011349 dz2 : 0.000341 d : 0.003768 dxz : 0.001348 dyz : 0.000079 dx2y2 : 0.000734 dxy : 0.001266 f0 : 0.000005 f : 0.000029 f+1 : 0.000004 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000005 f-3 : 0.000006 21 H s : 0.837630 s : 0.837630 pz : 0.014236 p : 0.044312 px : 0.014490 py : 0.015587 dz2 : 0.000847 d : 0.004293 dxz : 0.001268 dyz : 0.001661 dx2y2 : 0.000366 dxy : 0.000150 f0 : 0.000008 f : 0.000037 f+1 : 0.000008 f-1 : 0.000014 f+2 : 0.000005 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.856718 s : 0.856718 pz : 0.013998 p : 0.040254 px : 0.014381 py : 0.011874 dz2 : 0.000491 d : 0.004154 dxz : 0.000135 dyz : 0.001410 dx2y2 : 0.000682 dxy : 0.001435 f0 : 0.000003 f : 0.000038 f+1 : 0.000001 f-1 : 0.000008 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000009 f-3 : 0.000007 23 H s : 0.857916 s : 0.857916 pz : 0.016421 p : 0.042661 px : 0.012071 py : 0.014169 dz2 : 0.000681 d : 0.003704 dxz : 0.000429 dyz : 0.000710 dx2y2 : 0.001344 dxy : 0.000540 f0 : 0.000001 f : 0.000029 f+1 : 0.000004 f-1 : 0.000007 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000006 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.095367 1 C : 0.128829 2 C : 0.148017 3 C : -0.034972 4 C : 0.122196 5 C : 0.067864 6 C : 0.045864 7 C : 0.252887 8 C : 0.135762 9 C : 0.097906 10 H : -0.089807 11 H : -0.064957 12 H : -0.063153 13 H : -0.054802 14 H : -0.061994 15 H : -0.045490 16 H : -0.079144 17 H : -0.084251 18 H : -0.083911 19 H : -0.111301 20 H : -0.113843 21 H : -0.057047 22 H : -0.060148 23 H : -0.089873 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.605318 s : 2.605318 pz : 0.823081 p : 2.726773 px : 0.951573 py : 0.952119 dz2 : 0.077667 d : 0.522173 dxz : 0.043272 dyz : 0.097012 dx2y2 : 0.179953 dxy : 0.124270 f0 : 0.002484 f : 0.047897 f+1 : 0.004837 f-1 : 0.005155 f+2 : 0.006163 f-2 : 0.007359 f+3 : 0.008083 f-3 : 0.013817 g0 : 0.000408 g : 0.002471 g+1 : 0.000177 g-1 : 0.000156 g+2 : 0.000199 g-2 : 0.000247 g+3 : 0.000298 g-3 : 0.000394 g+4 : 0.000394 g-4 : 0.000199 1 C s : 2.540732 s : 2.540732 pz : 0.921489 p : 2.727371 px : 0.889906 py : 0.915976 dz2 : 0.137508 d : 0.548733 dxz : 0.089456 dyz : 0.057256 dx2y2 : 0.128574 dxy : 0.135940 f0 : 0.006972 f : 0.052878 f+1 : 0.006856 f-1 : 0.004353 f+2 : 0.008334 f-2 : 0.007207 f+3 : 0.008410 f-3 : 0.010746 g0 : 0.000187 g : 0.001456 g+1 : 0.000060 g-1 : 0.000041 g+2 : 0.000167 g-2 : 0.000175 g+3 : 0.000169 g-3 : 0.000197 g+4 : 0.000146 g-4 : 0.000314 2 C s : 2.532341 s : 2.532341 pz : 0.927079 p : 2.715661 px : 0.894458 py : 0.894123 dz2 : 0.108205 d : 0.550126 dxz : 0.085711 dyz : 0.096541 dx2y2 : 0.118074 dxy : 0.141595 f0 : 0.006701 f : 0.052451 f+1 : 0.005971 f-1 : 0.004877 f+2 : 0.007726 f-2 : 0.006713 f+3 : 0.008344 f-3 : 0.012119 g0 : 0.000112 g : 0.001405 g+1 : 0.000058 g-1 : 0.000155 g+2 : 0.000186 g-2 : 0.000076 g+3 : 0.000165 g-3 : 0.000120 g+4 : 0.000303 g-4 : 0.000230 3 C s : 2.538651 s : 2.538651 pz : 0.913534 p : 2.724784 px : 0.912581 py : 0.898668 dz2 : 0.149313 d : 0.701089 dxz : 0.104708 dyz : 0.116698 dx2y2 : 0.174435 dxy : 0.155935 f0 : 0.008016 f : 0.068382 f+1 : 0.007639 f-1 : 0.008076 f+2 : 0.010811 f-2 : 0.007772 f+3 : 0.011003 f-3 : 0.015065 g0 : 0.000115 g : 0.002066 g+1 : 0.000195 g-1 : 0.000231 g+2 : 0.000175 g-2 : 0.000195 g+3 : 0.000259 g-3 : 0.000200 g+4 : 0.000356 g-4 : 0.000339 4 C s : 2.601407 s : 2.601407 pz : 0.782346 p : 2.702337 px : 0.954372 py : 0.965618 dz2 : 0.055910 d : 0.523790 dxz : 0.105910 dyz : 0.038303 dx2y2 : 0.178290 dxy : 0.145377 f0 : 0.002938 f : 0.047796 f+1 : 0.004887 f-1 : 0.003078 f+2 : 0.006792 f-2 : 0.005508 f+3 : 0.010681 f-3 : 0.013912 g0 : 0.000336 g : 0.002473 g+1 : 0.000226 g-1 : 0.000139 g+2 : 0.000221 g-2 : 0.000295 g+3 : 0.000273 g-3 : 0.000230 g+4 : 0.000220 g-4 : 0.000532 5 C s : 2.602409 s : 2.602409 pz : 0.810605 p : 2.748255 px : 0.973243 py : 0.964407 dz2 : 0.053875 d : 0.529524 dxz : 0.099145 dyz : 0.039134 dx2y2 : 0.186062 dxy : 0.151308 f0 : 0.002879 f : 0.049422 f+1 : 0.004335 f-1 : 0.003175 f+2 : 0.006701 f-2 : 0.005854 f+3 : 0.011524 f-3 : 0.014955 g0 : 0.000324 g : 0.002525 g+1 : 0.000241 g-1 : 0.000156 g+2 : 0.000215 g-2 : 0.000293 g+3 : 0.000266 g-3 : 0.000245 g+4 : 0.000262 g-4 : 0.000521 6 C s : 2.615090 s : 2.615090 pz : 0.799836 p : 2.743011 px : 0.974597 py : 0.968579 dz2 : 0.054738 d : 0.544889 dxz : 0.106733 dyz : 0.038128 dx2y2 : 0.193759 dxy : 0.151531 f0 : 0.002763 f : 0.048621 f+1 : 0.004239 f-1 : 0.003167 f+2 : 0.006758 f-2 : 0.005845 f+3 : 0.011844 f-3 : 0.014005 g0 : 0.000337 g : 0.002525 g+1 : 0.000245 g-1 : 0.000154 g+2 : 0.000217 g-2 : 0.000294 g+3 : 0.000279 g-3 : 0.000229 g+4 : 0.000256 g-4 : 0.000515 7 C s : 2.626355 s : 2.626355 pz : 0.810048 p : 2.754444 px : 0.975739 py : 0.968657 dz2 : 0.029968 d : 0.334017 dxz : 0.034320 dyz : 0.033661 dx2y2 : 0.159959 dxy : 0.076109 f0 : 0.001545 f : 0.030578 f+1 : 0.002663 f-1 : 0.002574 f+2 : 0.002816 f-2 : 0.005174 f+3 : 0.007687 f-3 : 0.008118 g0 : 0.000264 g : 0.001719 g+1 : 0.000138 g-1 : 0.000133 g+2 : 0.000102 g-2 : 0.000242 g+3 : 0.000184 g-3 : 0.000210 g+4 : 0.000088 g-4 : 0.000359 8 C s : 2.538982 s : 2.538982 pz : 0.909805 p : 2.722678 px : 0.903685 py : 0.909187 dz2 : 0.135455 d : 0.548453 dxz : 0.108770 dyz : 0.048764 dx2y2 : 0.151907 dxy : 0.103557 f0 : 0.007120 f : 0.052674 f+1 : 0.007549 f-1 : 0.004792 f+2 : 0.008219 f-2 : 0.006535 f+3 : 0.007780 f-3 : 0.010679 g0 : 0.000063 g : 0.001450 g+1 : 0.000239 g-1 : 0.000100 g+2 : 0.000087 g-2 : 0.000163 g+3 : 0.000180 g-3 : 0.000180 g+4 : 0.000189 g-4 : 0.000248 9 C s : 2.604859 s : 2.604859 pz : 0.830087 p : 2.726694 px : 0.931570 py : 0.965037 dz2 : 0.051346 d : 0.520231 dxz : 0.100602 dyz : 0.060388 dx2y2 : 0.131697 dxy : 0.176198 f0 : 0.004199 f : 0.047835 f+1 : 0.003358 f-1 : 0.003438 f+2 : 0.009176 f-2 : 0.004918 f+3 : 0.008697 f-3 : 0.014050 g0 : 0.000357 g : 0.002474 g+1 : 0.000284 g-1 : 0.000141 g+2 : 0.000197 g-2 : 0.000148 g+3 : 0.000295 g-3 : 0.000359 g+4 : 0.000465 g-4 : 0.000228 10 H s : 0.798798 s : 0.798798 pz : 0.063505 p : 0.230422 px : 0.111976 py : 0.054942 dz2 : 0.004630 d : 0.058959 dxz : 0.019068 dyz : 0.000542 dx2y2 : 0.013705 dxy : 0.021013 f0 : 0.000203 f : 0.001627 f+1 : 0.000172 f-1 : 0.000038 f+2 : 0.000328 f-2 : 0.000033 f+3 : 0.000318 f-3 : 0.000536 11 H s : 0.770302 s : 0.770302 pz : 0.068385 p : 0.231087 px : 0.063842 py : 0.098861 dz2 : 0.009533 d : 0.061919 dxz : 0.003731 dyz : 0.015795 dx2y2 : 0.016869 dxy : 0.015992 f0 : 0.000107 f : 0.001649 f+1 : 0.000082 f-1 : 0.000360 f+2 : 0.000175 f-2 : 0.000180 f+3 : 0.000271 f-3 : 0.000474 12 H s : 0.766146 s : 0.766146 pz : 0.113148 p : 0.233735 px : 0.056966 py : 0.063621 dz2 : 0.016494 d : 0.061645 dxz : 0.021499 dyz : 0.022900 dx2y2 : 0.000524 dxy : 0.000229 f0 : 0.000420 f : 0.001627 f+1 : 0.000567 f-1 : 0.000609 f+2 : 0.000024 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000000 13 H s : 0.761452 s : 0.761452 pz : 0.111269 p : 0.229372 px : 0.057163 py : 0.060939 dz2 : 0.017604 d : 0.062322 dxz : 0.020538 dyz : 0.020166 dx2y2 : 0.002609 dxy : 0.001405 f0 : 0.000466 f : 0.001657 f+1 : 0.000489 f-1 : 0.000451 f+2 : 0.000148 f-2 : 0.000090 f+3 : 0.000003 f-3 : 0.000009 14 H s : 0.767846 s : 0.767846 pz : 0.077093 p : 0.230420 px : 0.076315 py : 0.077012 dz2 : 0.015574 d : 0.062066 dxz : 0.009113 dyz : 0.009580 dx2y2 : 0.017125 dxy : 0.010675 f0 : 0.000135 f : 0.001661 f+1 : 0.000250 f-1 : 0.000265 f+2 : 0.000262 f-2 : 0.000231 f+3 : 0.000221 f-3 : 0.000297 15 H s : 0.748785 s : 0.748785 pz : 0.109684 p : 0.230715 px : 0.059712 py : 0.061318 dz2 : 0.019247 d : 0.064307 dxz : 0.019714 dyz : 0.019462 dx2y2 : 0.004116 dxy : 0.001768 f0 : 0.000525 f : 0.001683 f+1 : 0.000432 f-1 : 0.000420 f+2 : 0.000188 f-2 : 0.000099 f+3 : 0.000005 f-3 : 0.000013 16 H s : 0.787075 s : 0.787075 pz : 0.062533 p : 0.230666 px : 0.058779 py : 0.109354 dz2 : 0.005204 d : 0.059779 dxz : 0.002102 dyz : 0.016890 dx2y2 : 0.016951 dxy : 0.018632 f0 : 0.000174 f : 0.001624 f+1 : 0.000053 f-1 : 0.000185 f+2 : 0.000230 f-2 : 0.000130 f+3 : 0.000365 f-3 : 0.000486 17 H s : 0.783961 s : 0.783961 pz : 0.064940 p : 0.238426 px : 0.062904 py : 0.110582 dz2 : 0.005337 d : 0.060236 dxz : 0.002085 dyz : 0.017311 dx2y2 : 0.016382 dxy : 0.019121 f0 : 0.000171 f : 0.001628 f+1 : 0.000049 f-1 : 0.000198 f+2 : 0.000246 f-2 : 0.000118 f+3 : 0.000386 f-3 : 0.000459 18 H s : 0.794753 s : 0.794753 pz : 0.060445 p : 0.228407 px : 0.057069 py : 0.110894 dz2 : 0.005294 d : 0.059143 dxz : 0.001854 dyz : 0.016812 dx2y2 : 0.015838 dxy : 0.019345 f0 : 0.000166 f : 0.001608 f+1 : 0.000049 f-1 : 0.000196 f+2 : 0.000239 f-2 : 0.000113 f+3 : 0.000392 f-3 : 0.000453 19 H s : 0.812314 s : 0.812314 pz : 0.067678 p : 0.239221 px : 0.062769 py : 0.108774 dz2 : 0.005069 d : 0.058174 dxz : 0.001581 dyz : 0.017663 dx2y2 : 0.015412 dxy : 0.018449 f0 : 0.000170 f : 0.001591 f+1 : 0.000040 f-1 : 0.000207 f+2 : 0.000272 f-2 : 0.000093 f+3 : 0.000393 f-3 : 0.000417 20 H s : 0.814848 s : 0.814848 pz : 0.069901 p : 0.239385 px : 0.107553 py : 0.061931 dz2 : 0.005150 d : 0.058009 dxz : 0.017876 dyz : 0.001379 dx2y2 : 0.014779 dxy : 0.018825 f0 : 0.000170 f : 0.001601 f+1 : 0.000216 f-1 : 0.000038 f+2 : 0.000283 f-2 : 0.000085 f+3 : 0.000396 f-3 : 0.000413 21 H s : 0.760620 s : 0.760620 pz : 0.107667 p : 0.232835 px : 0.064499 py : 0.060670 dz2 : 0.018337 d : 0.061961 dxz : 0.018277 dyz : 0.020445 dx2y2 : 0.003435 dxy : 0.001466 f0 : 0.000490 f : 0.001630 f+1 : 0.000397 f-1 : 0.000476 f+2 : 0.000167 f-2 : 0.000087 f+3 : 0.000009 f-3 : 0.000002 22 H s : 0.767073 s : 0.767073 pz : 0.065836 p : 0.229579 px : 0.059304 py : 0.104439 dz2 : 0.007903 d : 0.061849 dxz : 0.001402 dyz : 0.018991 dx2y2 : 0.014208 dxy : 0.019344 f0 : 0.000134 f : 0.001648 f+1 : 0.000034 f-1 : 0.000342 f+2 : 0.000286 f-2 : 0.000082 f+3 : 0.000407 f-3 : 0.000363 23 H s : 0.798345 s : 0.798345 pz : 0.071020 p : 0.230849 px : 0.076034 py : 0.083795 dz2 : 0.008550 d : 0.059050 dxz : 0.008034 dyz : 0.010994 dx2y2 : 0.019153 dxy : 0.012320 f0 : 0.000091 f : 0.001629 f+1 : 0.000170 f-1 : 0.000239 f+2 : 0.000170 f-2 : 0.000266 f+3 : 0.000299 f-3 : 0.000394 ***************************** * 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 6.1209 6.0000 -0.1209 3.9467 3.9467 -0.0000 1 C 6.2112 6.0000 -0.2112 3.9404 3.9404 -0.0000 2 C 6.2330 6.0000 -0.2330 3.8250 3.8250 -0.0000 3 C 5.9489 6.0000 0.0511 3.6920 3.6920 -0.0000 4 C 6.1067 6.0000 -0.1067 3.9393 3.9393 -0.0000 5 C 6.0916 6.0000 -0.0916 3.9793 3.9793 -0.0000 6 C 6.0648 6.0000 -0.0648 3.9575 3.9575 -0.0000 7 C 6.2272 6.0000 -0.2272 3.9098 3.9098 -0.0000 8 C 6.1956 6.0000 -0.1956 3.9103 3.9103 0.0000 9 C 6.1192 6.0000 -0.1192 3.9422 3.9422 -0.0000 10 H 0.9026 1.0000 0.0974 1.0197 1.0197 -0.0000 11 H 0.9078 1.0000 0.0922 1.0111 1.0111 -0.0000 12 H 0.8956 1.0000 0.1044 1.0042 1.0042 -0.0000 13 H 0.8644 1.0000 0.1356 1.0165 1.0165 0.0000 14 H 0.8893 1.0000 0.1107 0.9994 0.9994 -0.0000 15 H 0.8932 1.0000 0.1068 1.0501 1.0501 -0.0000 16 H 0.9403 1.0000 0.0597 1.0532 1.0532 -0.0000 17 H 0.9613 1.0000 0.0387 1.0709 1.0709 -0.0000 18 H 0.9303 1.0000 0.0697 1.0468 1.0468 -0.0000 19 H 0.9105 1.0000 0.0895 1.0407 1.0407 -0.0000 20 H 0.8940 1.0000 0.1060 1.0229 1.0229 -0.0000 21 H 0.8863 1.0000 0.1137 1.0165 1.0165 0.0000 22 H 0.9012 1.0000 0.0988 1.0047 1.0047 0.0000 23 H 0.9043 1.0000 0.0957 1.0198 1.0198 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0041 B( 0-C , 9-C ) : 1.8634 B( 0-C , 10-H ) : 0.9798 B( 1-C , 2-C ) : 0.9356 B( 1-C , 11-H ) : 0.9736 B( 1-C , 12-H ) : 0.9710 B( 2-C , 3-C ) : 0.8946 B( 2-C , 13-H ) : 0.9673 B( 2-C , 14-H ) : 0.9755 B( 3-C , 4-C ) : 0.9851 B( 3-C , 8-C ) : 0.8876 B( 3-C , 15-H ) : 0.9522 B( 4-C , 5-C ) : 1.7397 B( 4-C , 7-C ) : 0.1142 B( 4-C , 16-H ) : 0.9984 B( 5-C , 6-C ) : 1.1334 B( 5-C , 17-H ) : 1.0024 B( 6-C , 7-C ) : 1.7500 B( 6-C , 18-H ) : 0.9924 B( 7-C , 19-H ) : 0.9956 B( 7-C , 20-H ) : 0.9846 B( 8-C , 9-C ) : 1.0067 B( 8-C , 21-H ) : 0.9702 B( 8-C , 22-H ) : 0.9633 B( 9-C , 23-H ) : 0.9803 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 16 sec Total time .... 76.714 sec Sum of individual times .... 72.918 sec ( 95.1%) SCF preparation .... 0.705 sec ( 0.9%) Fock matrix formation .... 64.365 sec ( 83.9%) Startup .... 0.254 sec ( 0.4% of F) Split-RI-J .... 54.444 sec ( 84.6% of F) XC integration .... 12.358 sec ( 19.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.525 sec ( 12.3% of XC) Density eval. .... 3.937 sec ( 31.9% of XC) XC-Functional eval. .... 0.053 sec ( 0.4% of XC) XC-Potential eval. .... 5.484 sec ( 44.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.818 sec ( 1.1%) Total Energy calculation .... 0.326 sec ( 0.4%) Population analysis .... 0.291 sec ( 0.4%) Orbital Transformation .... 0.820 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.291 sec ( 4.3%) SOSCF solution .... 2.301 sec ( 3.0%) Finished LeanSCF after 76.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 206.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 14 nuclei) Geometric perturbations ... NO ( 24 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0143, -0.1014, 0.0356) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 4.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 3.8 sec) Property integrals calculated in 8.7 sec Maximum memory used throughout the entire PROPINT-calculation: 215.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.075803807240 ------------------------- -------------------- ************************************************************ * 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 ... 0.014284 -0.101440 0.035582 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 = 2.8900e-17 ( 2.1 sec 36/ 36 done) CP-SCF equations solved in 2.1 sec Response densities calculated in 1.4 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 84 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 7.0293e-01 ( 28.8 sec 0/ 84 done) ITERATION 1: ||err||_max = 9.3729e-02 ( 28.2 sec 0/ 84 done) ITERATION 2: ||err||_max = 2.9467e-02 ( 28.5 sec 0/ 84 done) ITERATION 3: ||err||_max = 4.1648e-03 ( 28.8 sec 3/ 84 done) ITERATION 4: ||err||_max = 7.2898e-04 ( 27.8 sec 59/ 84 done) ITERATION 5: ||err||_max = 9.8557e-05 ( 8.7 sec 84/ 84 done) CP-SCF equations solved in 150.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2893.3 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 ... 0.014284 -0.101440 0.035582 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, 64 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 : -389.0758038072402201 Eh Basis : AO X Y Z Electronic contribution: -0.018257899 -1.341826701 -0.149298073 Nuclear contribution : -0.185788083 1.319395089 0.045837055 ----------------------------------------- Total Dipole Moment : -0.204045982 -0.022431612 -0.103461018 ----------------------------------------- Magnitude (a.u.) : 0.229874144 Magnitude (Debye) : 0.584293640 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.122115 0.019198 0.017360 Rotational constants in MHz : 3660.927870 575.549502 520.450140 Dipole components along the rotational axes: x,y,z [a.u.] : -0.216618 0.016442 0.075157 x,y,z [Debye]: -0.550599 0.041792 0.191033 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 64 ---- Number of nuclear pairs to calculate DSO terms: 64 Number of nuclear pairs to calculate PSO terms: 64 Number of nuclear pairs to calculate FC terms: 64 Number of nuclear pairs to calculate SD terms: 64 Number of nuclear pairs to calculate SD/FC terms: 64 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 sec) Processing PSO nuclear pairs ... done ( 1.5 sec) Processing SD/FC nuclear pairs ... done ( 3.0 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5063 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6073 -0.0270 0.1577 6.9388 1.2103 -0.2519 0.2998 0.5378 -1.2888 Paramagnetic contribution to J (Hz): 0.7208 0.6333 -0.1886 -6.2915 -0.8254 0.1473 -0.3753 -0.6132 0.8694 Fermi-contact contribution to J (Hz): 5.5327 0.0000 0.0000 0.0000 5.5327 0.0000 0.0000 0.0000 5.5327 Spin-dipolar contribution to J (Hz): 0.1886 -0.0856 -0.0845 0.0822 0.2271 0.0259 0.0083 -0.0557 0.0104 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3514 0.2766 0.2834 0.2766 -0.3995 0.2822 0.2834 0.2822 0.0481 Total spin-spin coupling tensor J (Hz): 6.1862 0.7974 0.1680 1.0061 5.7452 0.2034 0.2162 0.1510 5.1719 Diagonalized JT*J matrix: J[10,11](DSO) -2.641 -1.438 3.394 iso= -0.229 J[10,11](PSO) 2.348 1.044 -2.627 iso= 0.255 J[10,11](FC) 5.533 5.533 5.533 iso= 5.533 J[10,11](SD) 0.203 0.037 0.186 iso= 0.142 J[10,11](SD/FC) -0.410 -0.037 0.447 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 5.033 5.138 6.932 iso= 5.701 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6606 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0158 0.2018 -0.4611 2.5459 -1.9774 -0.2341 -6.2086 -1.3873 -0.4521 Paramagnetic contribution to J (Hz): 0.2170 0.0792 -0.0209 -2.1970 1.8148 -0.0267 5.7537 1.0978 0.4272 Fermi-contact contribution to J (Hz): 2.1781 0.0000 0.0000 0.0000 2.1781 0.0000 0.0000 0.0000 2.1781 Spin-dipolar contribution to J (Hz): 0.0547 0.0112 0.1310 0.0801 0.0026 -0.0883 -0.0852 -0.0319 0.0580 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5367 -0.2956 -0.1427 -0.2956 -0.5194 0.4711 -0.1427 0.4711 -0.0173 Total spin-spin coupling tensor J (Hz): 3.0024 -0.0033 -0.4937 0.1333 1.4986 0.1221 -0.6828 0.1497 2.1939 Diagonalized JT*J matrix: J[10,12](DSO) -1.949 -3.006 2.541 iso= -0.805 J[10,12](PSO) 1.845 2.612 -1.999 iso= 0.820 J[10,12](FC) 2.178 2.178 2.178 iso= 2.178 J[10,12](SD) 0.032 0.049 0.035 iso= 0.038 J[10,12](SD/FC) -0.659 0.103 0.556 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 1.448 1.936 3.311 iso= 2.232 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6085 0.1750 0.2244 2.0479 -2.2789 0.2771 2.6713 0.5400 -1.9532 Paramagnetic contribution to J (Hz): -0.4437 -0.1312 -0.1364 -1.9223 2.1639 -0.2271 -2.6039 -0.5111 1.8190 Fermi-contact contribution to J (Hz): -0.5000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 -0.5000 Spin-dipolar contribution to J (Hz): -0.0458 -0.0298 -0.0211 -0.0037 -0.0439 0.0111 -0.0062 0.0324 -0.0094 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1302 -0.1211 -0.0780 -0.1211 0.1822 -0.0876 -0.0780 -0.0876 -0.0520 Total spin-spin coupling tensor J (Hz): -0.5112 -0.1071 -0.0111 0.0007 -0.4767 -0.0265 -0.0168 -0.0263 -0.6955 Diagonalized JT*J matrix: J[10,13](DSO) -2.188 0.026 -1.462 iso= -1.208 J[10,13](PSO) 2.101 0.076 1.362 iso= 1.180 J[10,13](FC) -0.500 -0.500 -0.500 iso= -0.500 J[10,13](SD) -0.031 -0.061 -0.008 iso= -0.033 J[10,13](SD/FC) 0.181 -0.087 -0.094 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.438 -0.545 -0.701 iso= -0.561 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3880 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2942 0.4823 -0.1382 2.2740 -2.5043 0.0019 -1.1734 -0.1363 -2.6312 Paramagnetic contribution to J (Hz): -0.1101 -0.3837 0.1023 -2.1472 2.4393 -0.0019 1.1252 0.1356 2.5468 Fermi-contact contribution to J (Hz): 1.0806 0.0000 0.0000 0.0000 1.0806 0.0000 0.0000 0.0000 1.0806 Spin-dipolar contribution to J (Hz): -0.0131 -0.0256 0.0136 0.0116 -0.0004 0.0019 -0.0164 0.0146 0.0104 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3195 -0.1301 0.0103 -0.1301 0.0993 0.1120 0.0103 0.1120 0.2202 Total spin-spin coupling tensor J (Hz): 0.9321 -0.0571 -0.0120 0.0083 1.1144 0.1139 -0.0543 0.1259 1.2268 Diagonalized JT*J matrix: J[10,14](DSO) 0.317 -2.496 -2.662 iso= -1.614 J[10,14](PSO) -0.129 2.424 2.581 iso= 1.625 J[10,14](FC) 1.081 1.081 1.081 iso= 1.081 J[10,14](SD) -0.014 -0.005 0.015 iso= -0.001 J[10,14](SD/FC) -0.327 0.034 0.293 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.928 1.038 1.307 iso= 1.091 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0321 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6118 -0.3280 -0.0123 -1.2888 -1.9320 0.1908 -2.7607 0.5199 -1.6860 Paramagnetic contribution to J (Hz): -0.4935 0.2678 -0.0101 1.2282 1.8052 -0.1644 2.6742 -0.4932 1.5865 Fermi-contact contribution to J (Hz): 0.2290 0.0000 0.0000 0.0000 0.2290 0.0000 0.0000 0.0000 0.2290 Spin-dipolar contribution to J (Hz): -0.0377 0.0391 -0.0006 -0.0395 -0.0124 0.0338 0.0172 -0.0019 -0.0110 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0686 0.0609 0.0354 0.0609 0.0259 -0.0350 0.0354 -0.0350 0.0428 Total spin-spin coupling tensor J (Hz): 0.2409 0.0398 0.0124 -0.0393 0.1156 0.0251 -0.0340 -0.0102 0.1612 Diagonalized JT*J matrix: J[10,15](DSO) -1.862 -1.775 0.631 iso= -1.002 J[10,15](PSO) 1.744 1.676 -0.522 iso= 0.966 J[10,15](FC) 0.229 0.229 0.229 iso= 0.229 J[10,15](SD) -0.018 -0.004 -0.039 iso= -0.020 J[10,15](SD/FC) 0.023 0.036 -0.059 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.116 0.161 0.241 iso= 0.173 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0998 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1627 -0.7932 0.5603 -1.2076 -2.4586 -0.0793 2.9650 -0.8630 -1.8599 Paramagnetic contribution to J (Hz): 0.2304 0.7404 -0.4987 1.0769 2.3936 0.0183 -2.8466 0.8205 1.8026 Fermi-contact contribution to J (Hz): -3.2785 0.0000 0.0000 0.0000 -3.2785 0.0000 0.0000 0.0000 -3.2785 Spin-dipolar contribution to J (Hz): 0.0392 0.0250 0.0102 -0.0014 0.0479 0.0057 0.0194 -0.0309 -0.0075 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8131 0.2197 -0.1873 0.2197 0.7557 -0.4340 -0.1873 -0.4340 0.0574 Total spin-spin coupling tensor J (Hz): -3.9846 0.1919 -0.1156 0.0874 -2.5399 -0.4892 -0.0496 -0.5074 -3.2858 Diagonalized JT*J matrix: J[10,21](DSO) -2.289 -2.416 0.223 iso= -1.494 J[10,21](PSO) 2.242 2.314 -0.129 iso= 1.476 J[10,21](FC) -3.278 -3.278 -3.278 iso= -3.278 J[10,21](SD) 0.048 -0.007 0.039 iso= 0.027 J[10,21](SD/FC) 1.002 -0.147 -0.855 iso= -0.000 --------------- --------------- --------------- --------------- J[10,21](Total) -2.275 -3.535 -4.000 iso= -3.270 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2037 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6179 -0.8243 0.3252 -3.3061 -1.3827 -0.3947 0.0463 0.1601 -2.5825 Paramagnetic contribution to J (Hz): 0.6869 0.6821 -0.3267 3.1438 1.3783 0.3756 0.0010 -0.1877 2.4919 Fermi-contact contribution to J (Hz): -1.6443 0.0000 0.0000 0.0000 -1.6443 0.0000 0.0000 0.0000 -1.6443 Spin-dipolar contribution to J (Hz): 0.0424 -0.0105 -0.0173 0.0122 -0.0035 -0.0170 -0.0270 -0.0099 0.0024 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5169 0.1885 -0.0886 0.1885 0.3979 -0.1753 -0.0886 -0.1753 0.1189 Total spin-spin coupling tensor J (Hz): -2.0498 0.0358 -0.1074 0.0384 -1.2543 -0.2113 -0.0683 -0.2128 -1.6136 Diagonalized JT*J matrix: J[10,22](DSO) -1.821 -2.116 -0.646 iso= -1.528 J[10,22](PSO) 1.795 2.046 0.716 iso= 1.519 J[10,22](FC) -1.644 -1.644 -1.644 iso= -1.644 J[10,22](SD) 0.010 -0.001 0.032 iso= 0.014 J[10,22](SD/FC) 0.510 0.015 -0.525 iso= -0.000 --------------- --------------- --------------- --------------- J[10,22](Total) -1.150 -1.700 -2.067 iso= -1.639 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4331 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6085 0.9693 -0.4746 -5.7664 2.0565 -1.6804 2.8777 -1.6746 -0.4171 Paramagnetic contribution to J (Hz): 1.7211 -1.8596 0.9273 5.3243 -1.6528 1.2374 -2.6661 1.2243 0.1531 Fermi-contact contribution to J (Hz): 10.4300 0.0000 0.0000 0.0000 10.4300 0.0000 0.0000 0.0000 10.4300 Spin-dipolar contribution to J (Hz): 0.0203 0.3323 -0.1554 -0.4498 0.0935 -0.1185 0.2069 -0.1297 -0.1155 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1412 0.1861 -0.0762 0.1861 -0.2186 0.1402 -0.0762 0.1402 0.0774 Total spin-spin coupling tensor J (Hz): 9.7041 -0.3719 0.2211 -0.7058 10.7085 -0.4213 0.3424 -0.4398 10.1279 Diagonalized JT*J matrix: J[10,23](DSO) -3.697 -1.263 3.991 iso= -0.323 J[10,23](PSO) 2.506 0.775 -3.060 iso= 0.074 J[10,23](FC) 10.430 10.430 10.430 iso= 10.430 J[10,23](SD) -0.006 -0.172 0.177 iso= -0.001 J[10,23](SD/FC) 0.222 0.129 -0.351 iso= 0.000 --------------- --------------- --------------- --------------- J[10,23](Total) 9.455 9.899 11.187 iso= 10.180 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7645 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2261 -0.4198 -0.5923 -0.9280 -2.8954 2.2604 -5.0722 12.2940 2.8930 Paramagnetic contribution to J (Hz): 4.1108 -0.2265 0.2199 0.2501 3.1838 -1.0481 4.4143 -10.4647 -1.2154 Fermi-contact contribution to J (Hz): -19.4166 0.0000 0.0000 0.0000 -19.4166 0.0000 0.0000 0.0000 -19.4166 Spin-dipolar contribution to J (Hz): -0.0921 -0.3942 0.2470 -0.4396 0.6410 -0.4607 -0.0838 0.3389 0.7641 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.0839 2.3477 -0.4268 2.3477 -1.2688 0.4949 -0.4268 0.4949 -1.8156 Total spin-spin coupling tensor J (Hz): -17.5400 1.3072 -0.5522 1.2302 -19.7559 1.2465 -1.1684 2.6631 -18.7906 Diagonalized JT*J matrix: J[11,12](DSO) -5.221 8.231 -8.238 iso= -1.743 J[11,12](PSO) 3.883 -5.461 7.657 iso= 2.026 J[11,12](FC) -19.417 -19.417 -19.417 iso= -19.417 J[11,12](SD) -0.272 0.694 0.892 iso= 0.438 J[11,12](SD/FC) 4.065 -1.341 -2.724 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -16.962 -17.294 -21.830 iso= -18.696 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4356 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.8597 -3.3802 0.1241 0.5314 -1.2212 0.1341 4.6477 -4.0409 0.0924 Paramagnetic contribution to J (Hz): -1.3821 2.9706 0.3706 -0.8536 0.9259 -0.2840 -4.0907 3.8420 -0.2450 Fermi-contact contribution to J (Hz): 5.6309 0.0000 0.0000 0.0000 5.6309 0.0000 0.0000 0.0000 5.6309 Spin-dipolar contribution to J (Hz): 0.1677 -0.0174 0.0722 -0.1023 0.1006 0.1390 0.0463 -0.0031 0.1337 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0133 -0.2302 0.2453 -0.2302 -0.0478 -0.2787 0.2453 -0.2787 0.0617 Total spin-spin coupling tensor J (Hz): 6.2630 -0.6572 0.8123 -0.6547 5.3884 -0.2895 0.8486 -0.4807 5.6737 Diagonalized JT*J matrix: J[11,13](DSO) -1.195 -2.506 4.432 iso= 0.244 J[11,13](PSO) 0.749 2.090 -3.540 iso= -0.234 J[11,13](FC) 5.631 5.631 5.631 iso= 5.631 J[11,13](SD) 0.018 0.181 0.203 iso= 0.134 J[11,13](SD/FC) -0.187 -0.259 0.446 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 5.017 5.136 7.172 iso= 5.775 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5918 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0747 -4.2108 -1.2425 2.2016 -3.1416 -0.0959 -2.1408 1.2301 -1.3528 Paramagnetic contribution to J (Hz): -2.3401 4.0072 1.0938 -2.3525 2.7365 0.1365 1.9719 -1.2184 0.9608 Fermi-contact contribution to J (Hz): 1.4381 0.0000 0.0000 0.0000 1.4381 0.0000 0.0000 0.0000 1.4381 Spin-dipolar contribution to J (Hz): 0.0970 -0.0324 -0.0026 0.0282 0.0765 -0.0902 0.0075 0.0469 -0.0551 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0613 -0.0604 -0.3040 -0.0604 -0.1313 0.0980 -0.3040 0.0980 0.1933 Total spin-spin coupling tensor J (Hz): 2.2084 -0.2964 -0.4553 -0.1830 0.9782 0.0483 -0.4655 0.1566 1.1843 Diagonalized JT*J matrix: J[11,14](DSO) -3.350 -1.886 3.816 iso= -0.473 J[11,14](PSO) 2.918 1.534 -3.094 iso= 0.452 J[11,14](FC) 1.438 1.438 1.438 iso= 1.438 J[11,14](SD) 0.079 -0.035 0.074 iso= 0.039 J[11,14](SD/FC) -0.155 -0.042 0.197 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.931 1.009 2.431 iso= 1.457 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7675 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9587 -1.8747 -0.4203 -1.7231 -0.1219 0.6093 -1.8023 2.4681 -2.2402 Paramagnetic contribution to J (Hz): 1.9744 1.6427 0.3269 1.5023 0.2403 -0.5121 1.7210 -2.3856 2.1175 Fermi-contact contribution to J (Hz): -0.1258 0.0000 0.0000 0.0000 -0.1258 0.0000 0.0000 0.0000 -0.1258 Spin-dipolar contribution to J (Hz): -0.0125 -0.0018 0.0070 0.0458 -0.0077 -0.0180 0.0071 -0.0079 0.0071 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0307 0.1654 -0.0068 0.1654 0.0120 -0.1615 -0.0068 -0.1615 0.0184 Total spin-spin coupling tensor J (Hz): -0.1533 -0.0685 -0.0930 -0.0097 -0.0030 -0.0824 -0.0809 -0.0869 -0.2229 Diagonalized JT*J matrix: J[11,15](DSO) -0.124 -1.654 -2.543 iso= -1.440 J[11,15](PSO) 0.304 1.641 2.387 iso= 1.444 J[11,15](FC) -0.126 -0.126 -0.126 iso= -0.126 J[11,15](SD) -0.014 -0.006 0.006 iso= -0.004 J[11,15](SD/FC) -0.023 0.056 -0.033 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) 0.017 -0.088 -0.308 iso= -0.126 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5521 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8563 -1.4956 -0.1704 0.9515 -0.7504 0.1518 0.4847 -0.4207 -0.2662 Paramagnetic contribution to J (Hz): -0.7144 1.4861 0.2176 -0.9924 0.6673 -0.1703 -0.4494 0.4112 0.2112 Fermi-contact contribution to J (Hz): 0.0728 0.0000 0.0000 0.0000 0.0728 0.0000 0.0000 0.0000 0.0728 Spin-dipolar contribution to J (Hz): 0.0191 0.0000 0.0019 -0.0068 0.0149 -0.0035 0.0017 0.0023 0.0084 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0264 -0.0490 -0.0071 -0.0490 -0.0210 -0.0101 -0.0071 -0.0101 -0.0053 Total spin-spin coupling tensor J (Hz): 0.2601 -0.0585 0.0420 -0.0967 -0.0165 -0.0320 0.0298 -0.0173 0.0208 Diagonalized JT*J matrix: J[11,17](DSO) -0.284 -0.803 0.926 iso= -0.053 J[11,17](PSO) 0.223 0.715 -0.774 iso= 0.055 J[11,17](FC) 0.073 0.073 0.073 iso= 0.073 J[11,17](SD) 0.009 0.013 0.020 iso= 0.014 J[11,17](SD/FC) -0.004 -0.035 0.039 iso= 0.000 --------------- --------------- --------------- --------------- J[11,17](Total) 0.018 -0.037 0.284 iso= 0.088 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3269 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4513 -1.3292 0.1168 -0.9381 -0.0821 0.0361 1.2962 -2.4999 -1.2960 Paramagnetic contribution to J (Hz): 1.3986 1.2314 -0.0511 0.8479 0.1492 -0.1362 -1.2485 2.4205 1.2423 Fermi-contact contribution to J (Hz): 3.6570 0.0000 0.0000 0.0000 3.6570 0.0000 0.0000 0.0000 3.6570 Spin-dipolar contribution to J (Hz): -0.0191 -0.0108 -0.0079 0.0035 -0.0194 0.0233 -0.0012 -0.0017 0.0004 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0201 -0.0359 -0.0600 -0.0359 -0.0943 0.0719 -0.0600 0.0719 0.0745 Total spin-spin coupling tensor J (Hz): 3.6052 -0.1445 -0.0022 -0.1226 3.6103 -0.0049 -0.0134 -0.0091 3.6780 Diagonalized JT*J matrix: J[11,21](DSO) -1.951 -1.244 0.365 iso= -0.943 J[11,21](PSO) 1.860 1.193 -0.264 iso= 0.930 J[11,21](FC) 3.657 3.657 3.657 iso= 3.657 J[11,21](SD) -0.022 -0.000 -0.015 iso= -0.013 J[11,21](SD/FC) -0.071 0.072 -0.001 iso= 0.000 --------------- --------------- --------------- --------------- J[11,21](Total) 3.474 3.679 3.741 iso= 3.631 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9126 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5345 -0.9648 0.0200 -1.4110 0.3922 -0.0611 0.0976 -0.1140 -2.6636 Paramagnetic contribution to J (Hz): 2.4772 0.8818 -0.0048 1.3443 -0.2904 0.0238 -0.0809 0.0816 2.5989 Fermi-contact contribution to J (Hz): 0.9186 0.0000 0.0000 0.0000 0.9186 0.0000 0.0000 0.0000 0.9186 Spin-dipolar contribution to J (Hz): -0.0143 0.0137 0.0015 -0.0049 -0.0226 0.0068 0.0031 0.0057 0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0250 0.0762 -0.0086 0.0762 -0.1594 0.1111 -0.0086 0.1111 0.1845 Total spin-spin coupling tensor J (Hz): 0.8219 0.0069 0.0082 0.0046 0.8384 0.0806 0.0111 0.0844 1.0499 Diagonalized JT*J matrix: J[11,22](DSO) 0.467 -2.853 -2.421 iso= -1.602 J[11,22](PSO) -0.339 2.773 2.351 iso= 1.595 J[11,22](FC) 0.919 0.919 0.919 iso= 0.919 J[11,22](SD) -0.024 -0.014 0.012 iso= -0.008 J[11,22](SD/FC) -0.214 -0.004 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[11,22](Total) 0.810 0.822 1.079 iso= 0.903 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1980 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0231 1.6681 -0.2203 -0.4279 0.8285 -0.1408 0.1688 -1.4952 -2.4874 Paramagnetic contribution to J (Hz): 2.9106 -1.6099 0.2039 0.4589 -0.6654 0.0437 -0.1517 1.4314 2.4113 Fermi-contact contribution to J (Hz): -1.7158 0.0000 0.0000 0.0000 -1.7158 0.0000 0.0000 0.0000 -1.7158 Spin-dipolar contribution to J (Hz): 0.0349 0.0134 0.0141 0.0358 0.0131 -0.0045 0.0108 -0.0085 -0.0098 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1898 -0.4748 0.2318 -0.4748 -0.1616 0.0934 0.2318 0.0934 -0.0284 Total spin-spin coupling tensor J (Hz): -1.6035 -0.4033 0.2295 -0.4081 -1.7011 -0.0082 0.2597 0.0211 -1.8301 Diagonalized JT*J matrix: J[11,23](DSO) -1.899 -2.150 -0.633 iso= -1.561 J[11,23](PSO) 1.875 2.079 0.702 iso= 1.552 J[11,23](FC) -1.716 -1.716 -1.716 iso= -1.716 J[11,23](SD) 0.009 -0.002 0.031 iso= 0.013 J[11,23](SD/FC) 0.540 0.002 -0.541 iso= -0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -1.191 -1.787 -2.157 iso= -1.712 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0876 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.8432 -0.2070 3.0474 0.9198 -4.7907 1.5008 2.8217 -0.3492 1.4268 Paramagnetic contribution to J (Hz): 3.8483 0.2239 -2.5741 -0.8988 4.4586 -1.5002 -2.3331 0.3981 -1.1282 Fermi-contact contribution to J (Hz): 12.3024 0.0000 0.0000 0.0000 12.3024 0.0000 0.0000 0.0000 12.3024 Spin-dipolar contribution to J (Hz): -0.0154 -0.0050 -0.0476 0.0115 0.0443 -0.0247 -0.0403 0.0154 -0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6941 0.0315 -0.3985 0.0315 0.1823 0.0650 -0.3985 0.0650 0.5118 Total spin-spin coupling tensor J (Hz): 11.5980 0.0434 0.0271 0.0640 12.1969 0.0409 0.0498 0.1292 13.1030 Diagonalized JT*J matrix: J[12,13](DSO) -4.029 -4.825 1.647 iso= -2.402 J[12,13](PSO) 4.008 4.492 -1.322 iso= 2.393 J[12,13](FC) 12.302 12.302 12.302 iso= 12.302 J[12,13](SD) -0.014 0.046 -0.013 iso= 0.006 J[12,13](SD/FC) -0.676 0.178 0.497 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 11.593 12.193 13.112 iso= 12.299 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4367 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.6423 0.1988 5.4404 2.6103 -0.8661 2.8884 -0.8409 0.1885 -1.0756 Paramagnetic contribution to J (Hz): -1.9879 0.0267 -4.9314 -2.2991 0.4899 -2.7937 1.2505 -0.1220 0.8502 Fermi-contact contribution to J (Hz): 6.0680 0.0000 0.0000 0.0000 6.0680 0.0000 0.0000 0.0000 6.0680 Spin-dipolar contribution to J (Hz): 0.1984 0.0849 0.0197 -0.0022 0.0328 0.0173 0.0287 -0.1258 0.1738 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1413 0.2556 0.2482 0.2556 -0.0412 0.2154 0.2482 0.2154 -0.1001 Total spin-spin coupling tensor J (Hz): 7.0621 0.5660 0.7770 0.5646 5.6834 0.3275 0.6864 0.1560 5.9164 Diagonalized JT*J matrix: J[12,14](DSO) -1.156 -2.578 4.435 iso= 0.234 J[12,14](PSO) 0.718 2.174 -3.539 iso= -0.216 J[12,14](FC) 6.068 6.068 6.068 iso= 6.068 J[12,14](SD) 0.013 0.188 0.204 iso= 0.135 J[12,14](SD/FC) -0.165 -0.282 0.446 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 5.478 5.570 7.614 iso= 6.221 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6745 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.8304 -0.8946 2.1817 -1.7706 2.6616 -2.6186 -1.8924 1.7107 -0.3172 Paramagnetic contribution to J (Hz): -1.7000 0.4443 -2.0640 1.3194 -2.5278 2.4932 1.9353 -1.7587 0.0099 Fermi-contact contribution to J (Hz): -0.3189 0.0000 0.0000 0.0000 -0.3189 0.0000 0.0000 0.0000 -0.3189 Spin-dipolar contribution to J (Hz): 0.0227 -0.0566 -0.0351 -0.0242 0.0318 0.0309 0.0401 -0.0413 0.0474 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1172 -0.3761 0.0880 -0.3761 0.2554 -0.1437 0.0880 -0.1437 -0.3727 Total spin-spin coupling tensor J (Hz): -0.0486 -0.8831 0.1707 -0.8515 0.1021 -0.2381 0.1710 -0.2330 -0.9514 Diagonalized JT*J matrix: J[12,15](DSO) 0.869 3.660 -0.354 iso= 1.392 J[12,15](PSO) -1.154 -3.095 0.031 iso= -1.406 J[12,15](FC) -0.319 -0.319 -0.319 iso= -0.319 J[12,15](SD) -0.009 0.068 0.043 iso= 0.034 J[12,15](SD/FC) -0.188 0.591 -0.403 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.801 0.904 -1.001 iso= -0.299 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6513 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0174 -0.3110 1.6533 1.0588 -1.0091 0.7119 0.5068 -0.1098 0.0246 Paramagnetic contribution to J (Hz): 0.1161 0.3230 -1.5744 -1.0508 0.9384 -0.7016 -0.4078 0.1270 -0.0488 Fermi-contact contribution to J (Hz): 0.0105 0.0000 0.0000 0.0000 0.0105 0.0000 0.0000 0.0000 0.0105 Spin-dipolar contribution to J (Hz): 0.0136 -0.0037 0.0012 0.0087 0.0135 0.0033 0.0096 -0.0054 0.0014 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0622 0.0042 0.0544 0.0042 0.0106 0.0187 0.0544 0.0187 0.0515 Total spin-spin coupling tensor J (Hz): 0.0607 0.0126 0.1345 0.0209 -0.0361 0.0323 0.1630 0.0304 0.0392 Diagonalized JT*J matrix: J[12,17](DSO) -1.100 -1.008 1.106 iso= -0.334 J[12,17](PSO) 1.032 0.937 -0.964 iso= 0.335 J[12,17](FC) 0.011 0.011 0.011 iso= 0.011 J[12,17](SD) 0.012 0.001 0.015 iso= 0.009 J[12,17](SD/FC) 0.007 -0.038 0.031 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.038 -0.096 0.198 iso= 0.021 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4175 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6028 -0.6038 1.1394 -0.5139 -2.0676 -1.4641 1.0670 -1.5464 0.1884 Paramagnetic contribution to J (Hz): 2.5255 0.5377 -1.0617 0.4414 2.0695 1.3398 -0.9906 1.4152 -0.1424 Fermi-contact contribution to J (Hz): 6.6024 0.0000 0.0000 0.0000 6.6024 0.0000 0.0000 0.0000 6.6024 Spin-dipolar contribution to J (Hz): -0.0234 -0.0098 -0.0034 -0.0003 -0.0033 0.0203 -0.0086 0.0186 -0.0141 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0322 0.0114 -0.0622 0.0114 0.0480 0.1808 -0.0622 0.1808 -0.0157 Total spin-spin coupling tensor J (Hz): 6.4694 -0.0644 0.0121 -0.0613 6.6490 0.0768 0.0056 0.0681 6.6186 Diagonalized JT*J matrix: J[12,21](DSO) -2.980 1.285 -2.787 iso= -1.494 J[12,21](PSO) 2.862 -1.097 2.688 iso= 1.484 J[12,21](FC) 6.602 6.602 6.602 iso= 6.602 J[12,21](SD) -0.024 -0.029 0.013 iso= -0.014 J[12,21](SD/FC) -0.017 -0.183 0.200 iso= 0.000 --------------- --------------- --------------- --------------- J[12,21](Total) 6.444 6.577 6.716 iso= 6.579 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3539 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8715 -0.5303 0.8322 -1.1157 0.1876 -2.6883 0.1380 -0.0770 -1.2667 Paramagnetic contribution to J (Hz): 1.7954 0.4497 -0.7941 1.0467 -0.1077 2.5976 -0.1051 -0.0350 1.2249 Fermi-contact contribution to J (Hz): 3.7007 0.0000 0.0000 0.0000 3.7007 0.0000 0.0000 0.0000 3.7007 Spin-dipolar contribution to J (Hz): -0.0215 0.0043 0.0088 0.0068 -0.0134 -0.0014 -0.0029 0.0255 -0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0489 0.0991 0.0213 0.0991 0.0127 0.0749 0.0213 0.0749 0.0363 Total spin-spin coupling tensor J (Hz): 3.5543 0.0228 0.0682 0.0370 3.7798 -0.0173 0.0513 -0.0117 3.6933 Diagonalized JT*J matrix: J[12,22](DSO) -2.000 -1.163 0.213 iso= -0.984 J[12,22](PSO) 1.917 1.130 -0.134 iso= 0.971 J[12,22](FC) 3.701 3.701 3.701 iso= 3.701 J[12,22](SD) -0.021 -0.001 -0.014 iso= -0.012 J[12,22](SD/FC) -0.069 0.049 0.020 iso= 0.000 --------------- --------------- --------------- --------------- J[12,22](Total) 3.528 3.715 3.784 iso= 3.676 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7864 1.1543 -1.5262 0.2204 -0.9136 -2.8424 -0.1293 -0.9466 -0.9100 Paramagnetic contribution to J (Hz): 2.6855 -1.0793 1.4706 -0.2185 0.9711 2.7160 0.1318 0.8119 0.8984 Fermi-contact contribution to J (Hz): -3.2398 0.0000 0.0000 0.0000 -3.2398 0.0000 0.0000 0.0000 -3.2398 Spin-dipolar contribution to J (Hz): 0.0472 0.0059 -0.0146 -0.0306 0.0280 -0.0318 -0.0263 -0.0097 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3364 -0.7784 0.4295 -0.7784 -0.1291 0.0514 0.4295 0.0514 -0.2074 Total spin-spin coupling tensor J (Hz): -2.9571 -0.6975 0.3593 -0.8071 -3.2834 -0.1068 0.4056 -0.0930 -3.4541 Diagonalized JT*J matrix: J[12,23](DSO) -2.314 -2.473 0.177 iso= -1.537 J[12,23](PSO) 2.273 2.369 -0.088 iso= 1.518 J[12,23](FC) -3.240 -3.240 -3.240 iso= -3.240 J[12,23](SD) 0.046 -0.008 0.042 iso= 0.027 J[12,23](SD/FC) 0.992 -0.148 -0.844 iso= -0.000 --------------- --------------- --------------- --------------- J[12,23](Total) -2.242 -3.500 -3.953 iso= -3.232 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7817 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.9917 -0.7063 -7.6220 0.6581 -6.1325 -7.8037 -1.2918 0.9023 6.6525 Paramagnetic contribution to J (Hz): 4.2783 1.2908 6.3958 0.0014 5.4646 6.8942 0.5314 -1.2323 -4.3606 Fermi-contact contribution to J (Hz): -13.2037 0.0000 0.0000 0.0000 -13.2037 0.0000 0.0000 0.0000 -13.2037 Spin-dipolar contribution to J (Hz): 0.1520 0.4967 -0.3427 0.5902 0.4105 -0.2524 0.2745 0.4949 0.6722 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.5844 -3.3229 0.1750 -3.3229 -0.1652 -0.8287 0.1750 -0.8287 -1.4182 Total spin-spin coupling tensor J (Hz): -12.1808 -2.2417 -1.3938 -2.0733 -13.6263 -1.9905 -0.3110 -0.6637 -11.6577 Diagonalized JT*J matrix: J[13,14](DSO) -5.516 8.806 -7.761 iso= -1.491 J[13,14](PSO) 4.185 -6.054 7.252 iso= 1.794 J[13,14](FC) -13.204 -13.204 -13.204 iso= -13.204 J[13,14](SD) -0.285 0.651 0.869 iso= 0.412 J[13,14](SD/FC) 4.206 -1.274 -2.931 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -10.614 -11.075 -15.776 iso= -12.488 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0729 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3247 0.0209 -0.4043 0.1073 -2.2596 3.7698 -0.3704 4.3051 0.3838 Paramagnetic contribution to J (Hz): 4.9993 -0.0969 0.3200 -0.1785 2.4477 -3.2952 0.2667 -3.8004 -0.2504 Fermi-contact contribution to J (Hz): 12.2497 0.0000 0.0000 0.0000 12.2497 0.0000 0.0000 0.0000 12.2497 Spin-dipolar contribution to J (Hz): 0.0661 0.0128 0.0107 0.0115 -0.0183 -0.0379 0.0272 -0.0371 0.0238 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0934 0.4135 0.1017 0.4135 -0.8271 -0.1161 0.1017 -0.1161 0.7330 Total spin-spin coupling tensor J (Hz): 12.0837 0.3504 0.0281 0.3539 11.5924 0.3206 0.0252 0.3515 13.1400 Diagonalized JT*J matrix: J[13,15](DSO) -4.018 -5.056 1.874 iso= -2.400 J[13,15](PSO) 4.013 4.735 -1.551 iso= 2.399 J[13,15](FC) 12.250 12.250 12.250 iso= 12.250 J[13,15](SD) 0.002 0.059 0.010 iso= 0.024 J[13,15](SD/FC) -0.885 0.248 0.636 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 11.362 12.236 13.219 iso= 12.272 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8861 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1362 -1.8982 -1.6311 -1.7804 0.1161 2.0571 -0.4036 0.4977 -2.0458 Paramagnetic contribution to J (Hz): 2.0946 1.7831 1.5754 1.5956 -0.0642 -2.0031 0.3359 -0.4767 1.9184 Fermi-contact contribution to J (Hz): -0.5696 0.0000 0.0000 0.0000 -0.5696 0.0000 0.0000 0.0000 -0.5696 Spin-dipolar contribution to J (Hz): -0.0581 0.0259 -0.0126 0.0085 -0.0433 -0.0174 0.0074 -0.0243 0.0006 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0147 0.2204 0.0194 0.2204 -0.0164 -0.1286 0.0194 -0.1286 0.0018 Total spin-spin coupling tensor J (Hz): -0.6546 0.1312 -0.0489 0.0441 -0.5775 -0.0920 -0.0409 -0.1318 -0.6946 Diagonalized JT*J matrix: J[13,16](DSO) -2.613 -1.660 0.207 iso= -1.355 J[13,16](PSO) 2.499 1.664 -0.214 iso= 1.316 J[13,16](FC) -0.570 -0.570 -0.570 iso= -0.570 J[13,16](SD) -0.009 -0.056 -0.035 iso= -0.034 J[13,16](SD/FC) 0.232 -0.081 -0.151 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -0.461 -0.703 -0.763 iso= -0.642 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4643 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1483 -1.2055 -3.1415 2.4892 1.3889 -0.9207 0.2144 -0.3299 2.1053 Paramagnetic contribution to J (Hz): -2.3691 1.2036 3.0044 -2.4356 -1.7989 0.9237 -0.2976 0.3131 -2.4913 Fermi-contact contribution to J (Hz): -0.1214 0.0000 0.0000 0.0000 -0.1214 0.0000 0.0000 0.0000 -0.1214 Spin-dipolar contribution to J (Hz): 0.0616 0.0922 0.0251 -0.0317 -0.0179 0.0257 -0.0930 0.0192 -0.0159 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5037 0.1781 -0.4094 0.1781 -0.2693 -0.0829 -0.4094 -0.0829 -0.2344 Total spin-spin coupling tensor J (Hz): 1.2230 0.2682 -0.5214 0.2001 -0.8186 -0.0541 -0.5855 -0.0804 -0.7578 Diagonalized JT*J matrix: J[13,17](DSO) 1.234 1.570 3.838 iso= 2.214 J[13,17](PSO) -1.614 -1.958 -3.087 iso= -2.220 J[13,17](FC) -0.121 -0.121 -0.121 iso= -0.121 J[13,17](SD) -0.027 -0.022 0.077 iso= 0.009 J[13,17](SD/FC) -0.307 -0.359 0.667 iso= 0.000 --------------- --------------- --------------- --------------- J[13,17](Total) -0.836 -0.891 1.374 iso= -0.118 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8472 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7323 -0.5307 -0.8947 1.1143 0.1034 -0.2082 0.2969 -0.1525 0.1992 Paramagnetic contribution to J (Hz): -0.6244 0.5622 0.9115 -1.0884 -0.1533 0.2052 -0.2794 0.1528 -0.2531 Fermi-contact contribution to J (Hz): 0.0106 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 0.0106 Spin-dipolar contribution to J (Hz): 0.0204 -0.0143 0.0017 0.0073 0.0276 0.0086 0.0024 0.0136 0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0277 0.0048 -0.0233 0.0048 0.0026 0.0038 -0.0233 0.0038 -0.0301 Total spin-spin coupling tensor J (Hz): 0.1666 0.0219 -0.0047 0.0380 -0.0091 0.0094 -0.0034 0.0176 -0.0719 Diagonalized JT*J matrix: J[13,19](DSO) -0.017 0.253 0.799 iso= 0.345 J[13,19](PSO) -0.039 -0.305 -0.687 iso= -0.344 J[13,19](FC) 0.011 0.011 0.011 iso= 0.011 J[13,19](SD) 0.032 -0.002 0.020 iso= 0.016 J[13,19](SD/FC) 0.003 -0.032 0.029 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.010 -0.075 0.171 iso= 0.029 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7028 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5234 -0.5643 0.0566 0.2173 3.6414 1.9349 -0.3855 -3.9618 -0.0438 Paramagnetic contribution to J (Hz): -0.8248 0.5869 -0.0657 -0.1819 -3.1175 -2.1170 0.3644 3.6789 -0.1989 Fermi-contact contribution to J (Hz): -0.3047 0.0000 0.0000 0.0000 -0.3047 0.0000 0.0000 0.0000 -0.3047 Spin-dipolar contribution to J (Hz): -0.0064 0.0022 0.0096 0.0049 0.0790 -0.0638 0.0206 0.0404 0.0365 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1438 -0.0411 -0.0320 -0.0411 0.4390 -0.2241 -0.0320 -0.2241 -0.2949 Total spin-spin coupling tensor J (Hz): -0.7564 -0.0163 -0.0315 -0.0008 0.7372 -0.4699 -0.0325 -0.4665 -0.8059 Diagonalized JT*J matrix: J[13,21](DSO) 0.601 3.868 -0.348 iso= 1.374 J[13,21](PSO) -0.901 -3.279 0.038 iso= -1.380 J[13,21](FC) -0.305 -0.305 -0.305 iso= -0.305 J[13,21](SD) -0.010 0.081 0.038 iso= 0.036 J[13,21](SD/FC) -0.129 0.495 -0.366 iso= 0.000 --------------- --------------- --------------- --------------- J[13,21](Total) -0.744 0.861 -0.943 iso= -0.275 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8070 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2517 -0.2116 0.0767 0.4481 1.4969 2.4019 0.0698 0.3876 -2.6559 Paramagnetic contribution to J (Hz): 3.0955 0.2489 -0.0672 -0.4136 -1.1832 -2.3483 -0.0597 -0.3134 2.5103 Fermi-contact contribution to J (Hz): 0.0047 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0047 Spin-dipolar contribution to J (Hz): 0.0184 -0.0306 0.0003 0.0100 -0.0292 -0.0054 0.0053 -0.0066 0.0045 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2202 -0.0739 0.0378 -0.0739 -0.2400 -0.0833 0.0378 -0.0833 0.0201 Total spin-spin coupling tensor J (Hz): 0.0870 -0.0672 0.0476 -0.0294 0.0491 -0.0350 0.0532 -0.0157 -0.1163 Diagonalized JT*J matrix: J[13,22](DSO) 0.200 -1.940 -2.671 iso= -1.470 J[13,22](PSO) -0.014 1.844 2.592 iso= 1.474 J[13,22](FC) 0.005 0.005 0.005 iso= 0.005 J[13,22](SD) -0.022 0.006 0.010 iso= -0.002 J[13,22](SD/FC) -0.153 0.034 0.119 iso= 0.000 --------------- --------------- --------------- --------------- J[13,22](Total) 0.016 -0.051 0.055 iso= 0.007 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1134 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9957 2.0683 1.1106 1.5069 0.0631 1.3708 -0.5939 -0.7267 -2.2853 Paramagnetic contribution to J (Hz): 0.9614 -1.9374 -1.1050 -1.3661 -0.0243 -1.3643 0.5589 0.7047 2.1779 Fermi-contact contribution to J (Hz): 0.1357 0.0000 0.0000 0.0000 0.1357 0.0000 0.0000 0.0000 0.1357 Spin-dipolar contribution to J (Hz): -0.0320 0.0306 -0.0067 -0.0476 -0.0180 0.0071 -0.0059 0.0152 -0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0213 -0.0882 0.0133 -0.0882 -0.0810 -0.0029 0.0133 -0.0029 0.0595 Total spin-spin coupling tensor J (Hz): 0.0907 0.0734 0.0122 0.0050 0.0755 0.0106 -0.0275 -0.0097 0.0848 Diagonalized JT*J matrix: J[13,23](DSO) -2.319 -2.270 1.371 iso= -1.073 J[13,23](PSO) 2.180 2.163 -1.228 iso= 1.038 J[13,23](FC) 0.136 0.136 0.136 iso= 0.136 J[13,23](SD) -0.023 0.002 -0.032 iso= -0.018 J[13,23](SD/FC) 0.071 0.054 -0.125 iso= -0.000 --------------- --------------- --------------- --------------- J[13,23](Total) 0.045 0.085 0.121 iso= 0.084 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5465 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0130 0.6431 -0.0065 2.2307 3.7998 -1.2561 1.2220 5.3006 -2.0553 Paramagnetic contribution to J (Hz): 1.6219 -0.5476 0.0464 -2.1057 -3.0877 1.5041 -1.2151 -4.9903 1.7309 Fermi-contact contribution to J (Hz): 2.3544 0.0000 0.0000 0.0000 2.3544 0.0000 0.0000 0.0000 2.3544 Spin-dipolar contribution to J (Hz): -0.0045 -0.0074 -0.0950 -0.0026 0.1576 -0.0077 0.0339 0.0367 0.0830 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0243 0.3727 0.1095 0.3727 0.0960 0.1251 0.1095 0.1251 -0.1203 Total spin-spin coupling tensor J (Hz): 1.9831 0.4607 0.0544 0.4950 3.3201 0.3653 0.1504 0.4720 1.9926 Diagonalized JT*J matrix: J[14,15](DSO) -2.306 -2.693 4.730 iso= -0.090 J[14,15](PSO) 1.943 2.309 -3.987 iso= 0.088 J[14,15](FC) 2.354 2.354 2.354 iso= 2.354 J[14,15](SD) 0.011 0.087 0.138 iso= 0.079 J[14,15](SD/FC) -0.187 -0.166 0.353 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 1.816 1.891 3.589 iso= 2.432 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8154 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8081 -2.1680 0.7579 -0.8262 1.2112 -1.4120 -0.2683 0.1671 -2.3675 Paramagnetic contribution to J (Hz): 2.7002 2.0345 -0.7285 0.6468 -1.1215 1.3633 0.2806 -0.1570 2.2419 Fermi-contact contribution to J (Hz): -0.4850 0.0000 0.0000 0.0000 -0.4850 0.0000 0.0000 0.0000 -0.4850 Spin-dipolar contribution to J (Hz): -0.0535 0.0118 -0.0099 0.0234 -0.0652 -0.0029 -0.0336 0.0076 0.0020 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0041 0.1274 0.0129 0.1274 -0.1843 0.1248 0.0129 0.1248 0.1801 Total spin-spin coupling tensor J (Hz): -0.6423 0.0057 0.0324 -0.0286 -0.6448 0.0732 -0.0084 0.1426 -0.4285 Diagonalized JT*J matrix: J[14,16](DSO) -2.368 -1.677 0.081 iso= -1.321 J[14,16](PSO) 2.253 1.669 -0.101 iso= 1.274 J[14,16](FC) -0.485 -0.485 -0.485 iso= -0.485 J[14,16](SD) -0.006 -0.066 -0.045 iso= -0.039 J[14,16](SD/FC) 0.222 -0.079 -0.144 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.384 -0.638 -0.694 iso= -0.572 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3203 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.8833 -2.2550 2.0421 1.9312 1.3893 1.2624 0.5084 -1.3070 4.4135 Paramagnetic contribution to J (Hz): -1.3570 2.0493 -1.4049 -2.0451 -1.8453 -1.3581 0.0939 1.1902 -4.5022 Fermi-contact contribution to J (Hz): -0.3321 0.0000 0.0000 0.0000 -0.3321 0.0000 0.0000 0.0000 -0.3321 Spin-dipolar contribution to J (Hz): -0.0131 0.1022 0.0400 -0.0845 -0.0286 -0.0538 0.0966 0.0404 0.0213 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0436 -0.0941 0.7087 -0.0941 -0.4271 -0.0872 0.7087 -0.0872 0.3835 Total spin-spin coupling tensor J (Hz): 0.2248 -0.1976 1.3859 -0.2926 -1.2437 -0.2367 1.4076 -0.1636 -0.0161 Diagonalized JT*J matrix: J[14,17](DSO) 1.500 2.105 4.082 iso= 2.562 J[14,17](PSO) -1.884 -2.574 -3.247 iso= -2.568 J[14,17](FC) -0.332 -0.332 -0.332 iso= -0.332 J[14,17](SD) -0.042 -0.045 0.067 iso= -0.007 J[14,17](SD/FC) -0.424 -0.409 0.833 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -1.182 -1.255 1.402 iso= -0.345 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9574 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7266 -1.4687 0.7998 -1.0179 -0.1607 -0.6724 -0.1303 -0.1750 -1.0054 Paramagnetic contribution to J (Hz): 0.7762 1.3991 -0.7666 0.9419 0.1552 0.6588 0.1587 0.1594 0.9617 Fermi-contact contribution to J (Hz): 0.0968 0.0000 0.0000 0.0000 0.0968 0.0000 0.0000 0.0000 0.0968 Spin-dipolar contribution to J (Hz): -0.0082 0.0094 -0.0052 -0.0077 -0.0061 0.0012 -0.0055 -0.0012 0.0041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0761 -0.0010 -0.0382 -0.0010 0.0589 0.0088 -0.0382 0.0088 0.0172 Total spin-spin coupling tensor J (Hz): 0.0621 -0.0612 -0.0102 -0.0847 0.1442 -0.0036 -0.0153 -0.0079 0.0743 Diagonalized JT*J matrix: J[14,18](DSO) -1.625 -1.065 0.797 iso= -0.631 J[14,18](PSO) 1.599 1.014 -0.720 iso= 0.631 J[14,18](FC) 0.097 0.097 0.097 iso= 0.097 J[14,18](SD) -0.008 0.006 -0.007 iso= -0.003 J[14,18](SD/FC) -0.046 0.027 0.019 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) 0.017 0.078 0.186 iso= 0.094 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6927 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3735 -0.8541 0.6427 0.9787 0.0215 0.5524 0.2241 -0.3348 0.8109 Paramagnetic contribution to J (Hz): -0.2801 0.8730 -0.5727 -0.9673 -0.0829 -0.5422 -0.1587 0.3456 -0.8369 Fermi-contact contribution to J (Hz): 0.0131 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 0.0131 Spin-dipolar contribution to J (Hz): 0.0220 -0.0088 0.0041 0.0039 0.0357 0.0105 0.0117 -0.0039 -0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0025 -0.0075 0.0416 -0.0075 -0.0009 0.0050 0.0416 0.0050 -0.0015 Total spin-spin coupling tensor J (Hz): 0.1309 0.0026 0.1157 0.0078 -0.0136 0.0257 0.1187 0.0119 -0.0150 Diagonalized JT*J matrix: J[14,19](DSO) 0.037 0.320 0.849 iso= 0.402 J[14,19](PSO) -0.099 -0.376 -0.725 iso= -0.400 J[14,19](FC) 0.013 0.013 0.013 iso= 0.013 J[14,19](SD) 0.036 -0.002 0.023 iso= 0.019 J[14,19](SD/FC) 0.001 -0.037 0.036 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.012 -0.083 0.197 iso= 0.034 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8789 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9560 0.0683 -0.0457 0.9971 -0.5023 -1.2337 -1.2103 -3.2174 -0.5169 Paramagnetic contribution to J (Hz): 2.8071 -0.0164 -0.0162 -0.9554 0.6243 1.0158 1.1836 3.0250 0.5303 Fermi-contact contribution to J (Hz): -0.5036 0.0000 0.0000 0.0000 -0.5036 0.0000 0.0000 0.0000 -0.5036 Spin-dipolar contribution to J (Hz): 0.0198 -0.0105 0.0100 0.0232 -0.0086 0.0046 0.0027 0.0038 -0.0096 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1539 -0.0396 -0.0116 -0.0396 -0.0778 0.1351 -0.0116 0.1351 -0.0760 Total spin-spin coupling tensor J (Hz): -0.4788 0.0017 -0.0635 0.0253 -0.4680 -0.0783 -0.0355 -0.0535 -0.5758 Diagonalized JT*J matrix: J[14,21](DSO) 0.983 -2.653 -2.305 iso= -1.325 J[14,21](PSO) -0.765 2.549 2.178 iso= 1.321 J[14,21](FC) -0.504 -0.504 -0.504 iso= -0.504 J[14,21](SD) -0.002 0.004 -0.001 iso= 0.001 J[14,21](SD/FC) -0.129 0.115 0.013 iso= 0.000 --------------- --------------- --------------- --------------- J[14,21](Total) -0.416 -0.488 -0.618 iso= -0.508 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3426 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2091 0.2123 -0.0867 1.3576 0.8740 -1.5393 -0.1400 -0.2468 -2.6223 Paramagnetic contribution to J (Hz): 3.0951 -0.1434 0.0784 -1.3105 -0.6615 1.4706 0.1386 0.1608 2.5472 Fermi-contact contribution to J (Hz): 1.8985 0.0000 0.0000 0.0000 1.8985 0.0000 0.0000 0.0000 1.8985 Spin-dipolar contribution to J (Hz): 0.0295 -0.0187 -0.0085 0.0139 0.0079 -0.0082 0.0005 0.0143 0.0158 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0487 -0.0403 0.1693 -0.0403 -0.2222 0.0818 0.1693 0.0818 0.1735 Total spin-spin coupling tensor J (Hz): 1.8627 0.0099 0.1526 0.0207 1.8967 0.0049 0.1685 0.0101 2.0127 Diagonalized JT*J matrix: J[14,22](DSO) -3.072 1.038 -2.923 iso= -1.652 J[14,22](PSO) 2.963 -0.812 2.829 iso= 1.660 J[14,22](FC) 1.898 1.898 1.898 iso= 1.898 J[14,22](SD) 0.030 0.007 0.016 iso= 0.018 J[14,22](SD/FC) -0.059 -0.236 0.295 iso= 0.000 --------------- --------------- --------------- --------------- J[14,22](Total) 1.760 1.896 2.116 iso= 1.924 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5115 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2948 0.1251 4.6577 -3.6247 -1.0721 -4.1476 0.3356 -0.0006 -0.1868 Paramagnetic contribution to J (Hz): -0.8434 -0.4806 -4.1482 3.2466 0.8451 3.9645 0.1089 -0.2232 0.0299 Fermi-contact contribution to J (Hz): 4.3977 0.0000 0.0000 0.0000 4.3977 0.0000 0.0000 0.0000 4.3977 Spin-dipolar contribution to J (Hz): 0.1709 -0.0001 0.0888 -0.1002 0.1025 -0.0262 0.0821 0.1748 0.1070 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5604 -0.4146 -0.0445 -0.4146 0.5321 -0.4799 -0.0445 -0.4799 0.0278 Total spin-spin coupling tensor J (Hz): 4.4596 -0.7702 0.5539 -0.8929 4.8053 -0.6893 0.4821 -0.5289 4.3756 Diagonalized JT*J matrix: J[15,16](DSO) -1.372 -2.465 3.873 iso= 0.012 J[15,16](PSO) 1.179 2.056 -3.203 iso= 0.011 J[15,16](FC) 4.398 4.398 4.398 iso= 4.398 J[15,16](SD) 0.079 0.140 0.162 iso= 0.127 J[15,16](SD/FC) -0.501 -0.171 0.672 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 3.782 3.958 5.900 iso= 4.547 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5904 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9231 1.0244 1.9457 2.1403 -0.4676 2.9354 0.6565 0.7402 -0.4738 Paramagnetic contribution to J (Hz): 1.9167 -0.8081 -1.7992 -1.9653 0.4745 -2.8117 -0.5365 -0.5729 0.4230 Fermi-contact contribution to J (Hz): -2.1614 0.0000 0.0000 0.0000 -2.1614 0.0000 0.0000 0.0000 -2.1614 Spin-dipolar contribution to J (Hz): -0.0391 -0.0187 0.0111 0.0238 -0.0272 0.0095 -0.0615 -0.0346 -0.0112 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1938 0.2234 0.1683 0.2234 -0.3266 0.1110 0.1683 0.1110 0.1329 Total spin-spin coupling tensor J (Hz): -2.0131 0.4211 0.3259 0.4221 -2.5084 0.2442 0.2268 0.2437 -2.0904 Diagonalized JT*J matrix: J[15,17](DSO) 1.676 -2.247 -2.294 iso= -0.955 J[15,17](PSO) -1.396 2.087 2.123 iso= 0.938 J[15,17](FC) -2.161 -2.161 -2.161 iso= -2.161 J[15,17](SD) -0.052 0.006 -0.031 iso= -0.026 J[15,17](SD/FC) 0.398 -0.001 -0.397 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -1.535 -2.317 -2.760 iso= -2.204 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6617 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2648 0.4688 1.9065 -1.0518 -1.1767 -0.6873 0.1163 0.0798 -0.5548 Paramagnetic contribution to J (Hz): -0.1490 -0.4792 -1.8387 1.0332 1.1185 0.6761 -0.0350 -0.0860 0.5151 Fermi-contact contribution to J (Hz): 0.5197 0.0000 0.0000 0.0000 0.5197 0.0000 0.0000 0.0000 0.5197 Spin-dipolar contribution to J (Hz): 0.0198 0.0100 -0.0044 -0.0007 0.0070 -0.0083 0.0120 0.0085 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1155 -0.0453 -0.0404 -0.0453 0.0293 -0.0326 -0.0404 -0.0326 0.0864 Total spin-spin coupling tensor J (Hz): 0.5399 -0.0457 0.0229 -0.0646 0.4979 -0.0521 0.0528 -0.0303 0.5711 Diagonalized JT*J matrix: J[15,18](DSO) -0.993 -1.212 0.738 iso= -0.489 J[15,18](PSO) 0.974 1.168 -0.657 iso= 0.495 J[15,18](FC) 0.520 0.520 0.520 iso= 0.520 J[15,18](SD) 0.015 0.006 0.011 iso= 0.011 J[15,18](SD/FC) -0.057 0.040 0.018 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 0.458 0.521 0.630 iso= 0.536 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0689 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3477 -0.3574 0.0394 -0.0791 -4.8712 -1.4152 -0.6023 0.0397 3.1371 Paramagnetic contribution to J (Hz): 5.0139 0.3809 -0.2234 0.1113 4.6022 1.2016 0.4614 -0.2428 -2.5612 Fermi-contact contribution to J (Hz): 11.8186 0.0000 0.0000 0.0000 11.8186 0.0000 0.0000 0.0000 11.8186 Spin-dipolar contribution to J (Hz): 0.0630 -0.0190 0.0166 0.0005 0.0264 0.0228 0.0376 0.0263 -0.0070 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0323 -0.2698 0.5236 -0.2698 -0.1745 0.4982 0.5236 0.4982 0.2057 Total spin-spin coupling tensor J (Hz): 11.5154 -0.2653 0.3561 -0.2372 11.4016 0.3073 0.4203 0.3213 12.5932 Diagonalized JT*J matrix: J[15,21](DSO) -4.109 -4.899 1.927 iso= -2.361 J[15,21](PSO) 4.071 4.570 -1.586 iso= 2.352 J[15,21](FC) 11.819 11.819 11.819 iso= 11.819 J[15,21](SD) 0.008 0.054 0.020 iso= 0.027 J[15,21](SD/FC) -0.743 0.164 0.578 iso= -0.000 --------------- --------------- --------------- --------------- J[15,21](Total) 11.045 11.708 12.757 iso= 11.837 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4198 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3598 -0.2457 -0.5992 0.9310 1.0737 -7.3495 0.1652 -0.0606 1.5143 Paramagnetic contribution to J (Hz): 0.9597 0.4217 0.3843 -0.7138 -0.8488 6.6719 -0.3515 -0.5220 -1.2985 Fermi-contact contribution to J (Hz): 4.8483 0.0000 0.0000 0.0000 4.8483 0.0000 0.0000 0.0000 4.8483 Spin-dipolar contribution to J (Hz): 0.0238 0.0862 0.0118 -0.0106 0.1908 -0.0275 -0.1131 -0.0209 0.1894 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3166 -0.0582 0.1349 -0.0582 0.2728 -0.4483 0.1349 -0.4483 0.0427 Total spin-spin coupling tensor J (Hz): 4.1554 0.2039 -0.0682 0.1483 5.5367 -1.1535 -0.1644 -1.0517 5.2962 Diagonalized JT*J matrix: J[15,22](DSO) -1.448 -2.302 4.978 iso= 0.409 J[15,22](PSO) 1.013 1.890 -4.091 iso= -0.396 J[15,22](FC) 4.848 4.848 4.848 iso= 4.848 J[15,22](SD) 0.023 0.158 0.224 iso= 0.135 J[15,22](SD/FC) -0.304 -0.282 0.585 iso= -0.000 --------------- --------------- --------------- --------------- J[15,22](Total) 4.132 4.313 6.544 iso= 4.996 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7699 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7183 0.0846 -3.0736 1.5514 -2.1693 -1.9299 -0.9699 0.0764 -0.4806 Paramagnetic contribution to J (Hz): 0.7651 -0.0222 2.9227 -1.4174 2.0771 1.8558 0.7911 -0.1131 0.4362 Fermi-contact contribution to J (Hz): -0.5937 0.0000 0.0000 0.0000 -0.5937 0.0000 0.0000 0.0000 -0.5937 Spin-dipolar contribution to J (Hz): -0.0637 -0.0041 0.0017 0.0279 -0.0255 0.0256 0.0208 0.0262 -0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0014 -0.1009 0.0969 -0.1009 0.1617 -0.0118 0.0969 -0.0118 -0.1601 Total spin-spin coupling tensor J (Hz): -0.6120 -0.0426 -0.0522 0.0611 -0.5497 -0.0603 -0.0610 -0.0223 -0.8177 Diagonalized JT*J matrix: J[15,23](DSO) -1.206 -0.552 -1.610 iso= -1.123 J[15,23](PSO) 1.197 0.594 1.487 iso= 1.093 J[15,23](FC) -0.594 -0.594 -0.594 iso= -0.594 J[15,23](SD) -0.032 -0.067 -0.010 iso= -0.036 J[15,23](SD/FC) 0.096 0.016 -0.111 iso= 0.000 --------------- --------------- --------------- --------------- J[15,23](Total) -0.539 -0.603 -0.837 iso= -0.660 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1002 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.2240 -0.0635 -0.2790 -0.4246 2.2223 1.5730 -0.3658 1.5946 -4.4673 Paramagnetic contribution to J (Hz): 5.7192 0.5723 0.3462 0.8346 -2.5102 -1.4779 0.4113 -1.4737 4.2159 Fermi-contact contribution to J (Hz): 16.2500 0.0000 0.0000 0.0000 16.2500 0.0000 0.0000 0.0000 16.2500 Spin-dipolar contribution to J (Hz): 0.3819 0.0208 0.1031 -0.0170 0.1951 0.0502 0.0943 0.0580 -0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5946 -0.9576 -0.4645 -0.9576 0.3231 -0.2454 -0.4645 -0.2454 0.2713 Total spin-spin coupling tensor J (Hz): 15.5325 -0.4279 -0.2941 -0.5646 16.4803 -0.1001 -0.3246 -0.0664 16.2631 Diagonalized JT*J matrix: J[16,17](DSO) -4.901 -4.779 1.211 iso= -2.823 J[16,17](PSO) 4.800 4.489 -1.864 iso= 2.475 J[16,17](FC) 16.250 16.250 16.250 iso= 16.250 J[16,17](SD) 0.387 -0.042 0.225 iso= 0.190 J[16,17](SD/FC) -1.312 0.436 0.876 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 15.223 16.354 16.698 iso= 16.092 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9311 3.9895 1.2212 -1.8602 0.1961 -0.8090 -0.1536 0.5211 1.9755 Paramagnetic contribution to J (Hz): -2.2884 -3.6741 -0.9120 2.2485 -0.6094 0.8924 0.4781 -0.4550 -2.2770 Fermi-contact contribution to J (Hz): -0.6529 0.0000 0.0000 0.0000 -0.6529 0.0000 0.0000 0.0000 -0.6529 Spin-dipolar contribution to J (Hz): 0.0352 -0.1326 -0.0188 0.1396 0.0283 0.0420 0.0443 -0.0204 -0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6106 0.4070 0.2630 0.4070 -0.5256 0.0056 0.2630 0.0056 -0.0854 Total spin-spin coupling tensor J (Hz): 0.6356 0.5899 0.5534 0.9350 -1.5635 0.1310 0.6318 0.0513 -1.0512 Diagonalized JT*J matrix: J[16,18](DSO) 3.288 1.876 -0.062 iso= 1.701 J[16,18](PSO) -2.513 -2.267 -0.394 iso= -1.725 J[16,18](FC) -0.653 -0.653 -0.653 iso= -0.653 J[16,18](SD) 0.042 -0.017 0.027 iso= 0.017 J[16,18](SD/FC) 0.744 -0.146 -0.598 iso= -0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 0.907 -1.206 -1.679 iso= -0.660 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6714 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0906 1.1877 0.2419 0.8871 0.3620 0.7242 0.1574 0.7715 -1.5747 Paramagnetic contribution to J (Hz): 2.1148 -1.1387 -0.2088 -0.8369 -0.2635 -0.6736 -0.1238 -0.7224 1.5246 Fermi-contact contribution to J (Hz): 0.7440 0.0000 0.0000 0.0000 0.7440 0.0000 0.0000 0.0000 0.7440 Spin-dipolar contribution to J (Hz): 0.2073 -0.0380 0.0401 0.0172 0.2261 0.0576 0.0528 0.0419 0.0172 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4847 -0.2926 -0.2046 -0.2926 0.4181 0.0008 -0.2046 0.0008 0.0670 Total spin-spin coupling tensor J (Hz): 0.4908 -0.2816 -0.1314 -0.2253 1.4868 0.1091 -0.1182 0.0919 0.7780 Diagonalized JT*J matrix: J[16,19](DSO) -1.447 -1.802 -0.055 iso= -1.101 J[16,19](PSO) 1.507 1.732 0.137 iso= 1.125 J[16,19](FC) 0.744 0.744 0.744 iso= 0.744 J[16,19](SD) 0.219 -0.005 0.236 iso= 0.150 J[16,19](SD/FC) -0.619 0.114 0.506 iso= 0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 0.404 0.784 1.568 iso= 0.919 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7498 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3084 2.0957 0.7313 -0.0113 -0.8662 0.0942 0.2276 0.5687 -1.0506 Paramagnetic contribution to J (Hz): 0.4011 -2.0430 -0.6841 0.0750 0.8999 -0.0581 -0.1783 -0.5361 1.0114 Fermi-contact contribution to J (Hz): 0.7585 0.0000 0.0000 0.0000 0.7585 0.0000 0.0000 0.0000 0.7585 Spin-dipolar contribution to J (Hz): -0.0833 0.2405 0.0345 -0.2206 -0.0881 -0.0737 -0.0691 0.0348 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0071 -0.2731 -0.0866 -0.2731 -0.0526 -0.1017 -0.0866 -0.1017 0.0601 Total spin-spin coupling tensor J (Hz): 0.7608 0.0201 -0.0048 -0.4300 0.6515 -0.1393 -0.1063 -0.0343 0.7792 Diagonalized JT*J matrix: J[16,20](DSO) 0.290 -1.245 -1.270 iso= -0.742 J[16,20](PSO) -0.178 1.187 1.304 iso= 0.771 J[16,20](FC) 0.759 0.759 0.759 iso= 0.759 J[16,20](SD) -0.086 0.008 -0.093 iso= -0.057 J[16,20](SD/FC) -0.311 0.104 0.207 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) 0.473 0.812 0.907 iso= 0.731 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9993 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2048 -2.0542 -0.6206 0.1877 -1.0582 0.0077 -3.7870 2.2405 1.1411 Paramagnetic contribution to J (Hz): 0.0345 1.9781 0.2774 -0.2368 0.8495 0.0235 3.4260 -2.1825 -1.1671 Fermi-contact contribution to J (Hz): -0.1787 0.0000 0.0000 0.0000 -0.1787 0.0000 0.0000 0.0000 -0.1787 Spin-dipolar contribution to J (Hz): 0.0112 -0.0549 -0.0516 -0.0089 0.0418 -0.0239 -0.0198 0.0175 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1833 -0.0937 -0.0019 -0.0937 0.0767 0.1890 -0.0019 0.1890 0.1066 Total spin-spin coupling tensor J (Hz): -0.1115 -0.2246 -0.3967 -0.1517 -0.2689 0.1963 -0.3826 0.2645 -0.0933 Diagonalized JT*J matrix: J[16,21](DSO) 0.682 1.170 -1.564 iso= 0.096 J[16,21](PSO) -0.407 -1.200 1.324 iso= -0.094 J[16,21](FC) -0.179 -0.179 -0.179 iso= -0.179 J[16,21](SD) 0.023 0.044 -0.009 iso= 0.019 J[16,21](SD/FC) -0.202 0.266 -0.065 iso= 0.000 --------------- --------------- --------------- --------------- J[16,21](Total) -0.083 0.102 -0.493 iso= -0.158 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6331 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8835 -1.8143 -0.4712 3.9078 -0.1343 -0.8540 -0.0548 0.4067 1.4073 Paramagnetic contribution to J (Hz): -2.3415 2.0558 0.2802 -3.6247 -0.1484 0.8086 -0.1182 -0.4468 -1.7017 Fermi-contact contribution to J (Hz): -0.1432 0.0000 0.0000 0.0000 -0.1432 0.0000 0.0000 0.0000 -0.1432 Spin-dipolar contribution to J (Hz): 0.0889 0.1188 -0.0412 -0.0797 0.0557 0.0284 -0.0126 0.0041 -0.0133 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3670 0.1775 -0.0572 0.1775 -0.3224 -0.0328 -0.0572 -0.0328 -0.0445 Total spin-spin coupling tensor J (Hz): 0.8546 0.5379 -0.2894 0.3809 -0.6925 -0.0497 -0.2429 -0.0688 -0.4954 Diagonalized JT*J matrix: J[16,22](DSO) 1.347 -0.163 2.973 iso= 1.386 J[16,22](PSO) -1.677 -0.101 -2.414 iso= -1.397 J[16,22](FC) -0.143 -0.143 -0.143 iso= -0.143 J[16,22](SD) -0.015 0.050 0.097 iso= 0.044 J[16,22](SD/FC) -0.053 -0.271 0.324 iso= 0.000 --------------- --------------- --------------- --------------- J[16,22](Total) -0.542 -0.629 0.837 iso= -0.111 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9584 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6063 -1.1143 -0.4387 1.0962 -1.6612 -0.1695 -0.6905 0.2948 -1.1059 Paramagnetic contribution to J (Hz): -0.4782 1.1253 0.4072 -1.0868 1.6110 0.1706 0.6458 -0.2934 1.0618 Fermi-contact contribution to J (Hz): 0.0489 0.0000 0.0000 0.0000 0.0489 0.0000 0.0000 0.0000 0.0489 Spin-dipolar contribution to J (Hz): 0.0088 -0.0127 0.0029 0.0124 0.0083 0.0040 -0.0013 0.0086 0.0023 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0868 0.0016 -0.0059 0.0016 0.0205 0.0152 -0.0059 0.0152 0.0662 Total spin-spin coupling tensor J (Hz): 0.0991 -0.0001 -0.0345 0.0234 0.0276 0.0203 -0.0520 0.0251 0.0734 Diagonalized JT*J matrix: J[16,23](DSO) -1.583 -1.160 0.582 iso= -0.720 J[16,23](PSO) 1.530 1.140 -0.475 iso= 0.732 J[16,23](FC) 0.049 0.049 0.049 iso= 0.049 J[16,23](SD) 0.002 0.011 0.007 iso= 0.006 J[16,23](SD/FC) 0.012 0.020 -0.032 iso= 0.000 --------------- --------------- --------------- --------------- J[16,23](Total) 0.010 0.060 0.130 iso= 0.067 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1375 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2502 -3.9055 -0.5756 -3.6531 -0.2751 0.1556 -0.5279 0.1097 -4.6612 Paramagnetic contribution to J (Hz): 3.3128 3.5874 0.5782 3.3213 0.1263 -0.2050 0.5269 -0.1551 4.3816 Fermi-contact contribution to J (Hz): 11.5789 0.0000 0.0000 0.0000 11.5789 0.0000 0.0000 0.0000 11.5789 Spin-dipolar contribution to J (Hz): -0.0914 0.0648 -0.0129 0.0600 -0.0592 -0.0071 -0.0144 -0.0055 0.0256 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7278 0.2353 -0.2119 0.2353 0.3397 0.0357 -0.2119 0.0357 0.3880 Total spin-spin coupling tensor J (Hz): 10.8223 -0.0179 -0.2222 -0.0366 11.7106 -0.0207 -0.2272 -0.0152 11.7128 Diagonalized JT*J matrix: J[17,18](DSO) -3.812 0.192 -4.567 iso= -2.729 J[17,18](PSO) 3.834 -0.312 4.298 iso= 2.607 J[17,18](FC) 11.579 11.579 11.579 iso= 11.579 J[17,18](SD) -0.087 -0.068 0.030 iso= -0.042 J[17,18](SD/FC) -0.747 0.318 0.428 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 10.768 11.709 11.768 iso= 11.415 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5337 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7271 -1.9363 -0.1515 3.5780 -0.1178 0.4621 1.1223 -0.8119 1.5642 Paramagnetic contribution to J (Hz): -2.1365 2.3111 0.4579 -3.3105 -0.2875 -0.4109 -0.8405 0.8885 -1.8424 Fermi-contact contribution to J (Hz): -0.6102 0.0000 0.0000 0.0000 -0.6102 0.0000 0.0000 0.0000 -0.6102 Spin-dipolar contribution to J (Hz): 0.0393 0.1141 0.0374 -0.1152 0.0489 -0.0132 -0.0157 0.0391 -0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4884 0.3513 0.2140 0.3513 -0.4453 -0.0022 0.2140 -0.0022 -0.0433 Total spin-spin coupling tensor J (Hz): 0.5081 0.8403 0.5579 0.5036 -1.4119 0.0358 0.4800 0.1135 -0.9347 Diagonalized JT*J matrix: J[17,19](DSO) 2.980 1.489 -0.295 iso= 1.391 J[17,19](PSO) -2.261 -1.850 -0.156 iso= -1.422 J[17,19](FC) -0.610 -0.610 -0.610 iso= -0.610 J[17,19](SD) 0.042 -0.009 0.051 iso= 0.028 J[17,19](SD/FC) 0.602 -0.092 -0.510 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 0.753 -1.071 -1.521 iso= -0.613 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8160 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6260 -2.2817 0.2209 -0.4039 -2.7226 -0.1246 0.6506 -0.5573 -2.5440 Paramagnetic contribution to J (Hz): -0.4917 2.2850 -0.1582 0.4279 2.5145 0.1129 -0.5835 0.5410 2.4214 Fermi-contact contribution to J (Hz): -0.6805 0.0000 0.0000 0.0000 -0.6805 0.0000 0.0000 0.0000 -0.6805 Spin-dipolar contribution to J (Hz): -0.0124 -0.0524 -0.0141 0.0514 -0.0040 0.0119 0.0098 -0.0121 -0.0039 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3617 0.1793 -0.1063 0.1793 0.1102 0.0025 -0.1063 0.0025 0.2513 Total spin-spin coupling tensor J (Hz): -0.9204 0.1302 -0.0577 0.2546 -0.7823 0.0027 -0.0294 -0.0259 -0.5557 Diagonalized JT*J matrix: J[17,20](DSO) -2.569 -2.999 0.927 iso= -1.547 J[17,20](PSO) 2.435 2.907 -0.898 iso= 1.481 J[17,20](FC) -0.680 -0.680 -0.680 iso= -0.680 J[17,20](SD) -0.003 -0.007 -0.010 iso= -0.007 J[17,20](SD/FC) 0.276 0.120 -0.396 iso= -0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -0.543 -0.659 -1.057 iso= -0.753 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8166 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5959 1.5341 0.1901 0.5388 1.1078 0.1982 -1.5524 -2.0401 -0.3145 Paramagnetic contribution to J (Hz): 0.6281 -1.3892 -0.2225 -0.3776 -1.0552 -0.2731 1.4870 1.9833 0.2066 Fermi-contact contribution to J (Hz): 0.1018 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0000 0.1018 Spin-dipolar contribution to J (Hz): 0.0158 0.0420 0.0227 0.0038 -0.0168 0.0137 -0.0097 -0.0066 0.0190 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1000 0.0228 -0.0518 0.0228 0.0626 -0.0898 -0.0518 -0.0898 0.0374 Total spin-spin coupling tensor J (Hz): 0.0499 0.2096 -0.0616 0.1878 0.2002 -0.1510 -0.1270 -0.1532 0.0503 Diagonalized JT*J matrix: J[17,21](DSO) -1.011 -0.861 2.069 iso= 0.066 J[17,21](PSO) 0.902 0.744 -1.866 iso= -0.073 J[17,21](FC) 0.102 0.102 0.102 iso= 0.102 J[17,21](SD) 0.026 -0.019 0.011 iso= 0.006 J[17,21](SD/FC) -0.054 -0.052 0.106 iso= 0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.036 -0.086 0.422 iso= 0.100 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6297 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0159 1.1573 0.2273 1.4411 0.6905 0.4399 0.0092 0.1014 -1.7964 Paramagnetic contribution to J (Hz): 2.0102 -1.0493 -0.2292 -1.3455 -0.6069 -0.4302 -0.0061 -0.0838 1.7252 Fermi-contact contribution to J (Hz): 0.0843 0.0000 0.0000 0.0000 0.0843 0.0000 0.0000 0.0000 0.0843 Spin-dipolar contribution to J (Hz): -0.0197 -0.0517 0.0087 0.0102 0.0018 -0.0030 -0.0029 -0.0025 -0.0063 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1612 -0.0569 -0.0023 -0.0569 0.1157 0.0114 -0.0023 0.0114 0.0455 Total spin-spin coupling tensor J (Hz): -0.1023 -0.0006 0.0044 0.0488 0.2853 0.0181 -0.0021 0.0265 0.0523 Diagonalized JT*J matrix: J[17,22](DSO) -1.830 -2.395 1.103 iso= -1.041 J[17,22](PSO) 1.756 2.357 -0.984 iso= 1.043 J[17,22](FC) 0.084 0.084 0.084 iso= 0.084 J[17,22](SD) -0.005 -0.012 -0.007 iso= -0.008 J[17,22](SD/FC) 0.042 -0.129 0.086 iso= 0.000 --------------- --------------- --------------- --------------- J[17,22](Total) 0.048 -0.095 0.282 iso= 0.078 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1150 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0447 0.3361 -0.1270 -0.4206 1.5484 1.4552 -0.3030 1.6248 -4.8124 Paramagnetic contribution to J (Hz): 5.5634 0.2142 0.2130 0.8619 -1.8194 -1.3459 0.3637 -1.4906 4.5562 Fermi-contact contribution to J (Hz): 17.8613 0.0000 0.0000 0.0000 17.8613 0.0000 0.0000 0.0000 17.8613 Spin-dipolar contribution to J (Hz): 0.3897 -0.0382 0.0915 0.0400 0.1730 0.0601 0.1090 0.0422 -0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6778 -0.8632 -0.4583 -0.8632 0.3994 -0.2039 -0.4583 -0.2039 0.2784 Total spin-spin coupling tensor J (Hz): 17.0919 -0.3512 -0.2809 -0.3819 18.1627 -0.0345 -0.2887 -0.0275 17.8736 Diagonalized JT*J matrix: J[18,19](DSO) -5.277 -5.121 1.090 iso= -3.103 J[18,19](PSO) 5.135 4.820 -1.655 iso= 2.767 J[18,19](FC) 17.861 17.861 17.861 iso= 17.861 J[18,19](SD) 0.402 -0.045 0.196 iso= 0.184 J[18,19](SD/FC) -1.224 0.431 0.793 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 16.897 17.946 18.285 iso= 17.709 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4672 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6992 6.6858 1.7681 -0.0527 0.0572 0.3756 0.2031 1.9319 -1.1071 Paramagnetic contribution to J (Hz): 0.4395 -5.9750 -1.5520 1.2914 -0.1497 0.0012 0.1353 -1.6773 0.7631 Fermi-contact contribution to J (Hz): 10.6322 0.0000 0.0000 0.0000 10.6322 0.0000 0.0000 0.0000 10.6322 Spin-dipolar contribution to J (Hz): 0.0721 0.4458 0.1541 -0.3236 0.0875 -0.0209 -0.0249 0.1571 -0.1167 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0303 -0.2727 -0.0904 -0.2727 -0.1255 -0.1252 -0.0904 -0.1252 0.0954 Total spin-spin coupling tensor J (Hz): 10.4749 0.8840 0.2797 0.6424 10.5017 0.2308 0.2232 0.2865 10.2669 Diagonalized JT*J matrix: J[18,20](DSO) -3.648 -1.605 3.503 iso= -0.583 J[18,20](PSO) 2.495 1.123 -2.565 iso= 0.351 J[18,20](FC) 10.632 10.632 10.632 iso= 10.632 J[18,20](SD) 0.018 -0.147 0.172 iso= 0.014 J[18,20](SD/FC) 0.227 0.145 -0.373 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 9.725 10.149 11.370 iso= 10.415 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7581 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5857 -1.0249 -0.1202 0.4089 -0.5167 0.0010 -1.5332 0.2749 -0.1175 Paramagnetic contribution to J (Hz): -0.4715 1.0286 0.0795 -0.3989 0.4626 0.0004 1.4972 -0.2728 0.0601 Fermi-contact contribution to J (Hz): -0.0200 0.0000 0.0000 0.0000 -0.0200 0.0000 0.0000 0.0000 -0.0200 Spin-dipolar contribution to J (Hz): 0.0016 -0.0047 -0.0085 -0.0008 0.0047 -0.0017 0.0078 0.0051 -0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0108 -0.0334 -0.0264 -0.0334 -0.0083 0.0163 -0.0264 0.0163 -0.0025 Total spin-spin coupling tensor J (Hz): 0.1066 -0.0345 -0.0756 -0.0243 -0.0776 0.0160 -0.0546 0.0235 -0.0905 Diagonalized JT*J matrix: J[18,21](DSO) -0.639 -0.594 1.184 iso= -0.016 J[18,21](PSO) 0.610 0.545 -1.104 iso= 0.017 J[18,21](FC) -0.020 -0.020 -0.020 iso= -0.020 J[18,21](SD) 0.002 -0.005 -0.001 iso= -0.001 J[18,21](SD/FC) -0.027 -0.016 0.043 iso= 0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.074 -0.090 0.102 iso= -0.020 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9357 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6305 -0.7630 -0.0316 1.6005 -0.4398 0.0468 0.0830 -0.0078 -0.1021 Paramagnetic contribution to J (Hz): -0.5271 0.8089 0.0302 -1.5619 0.3935 -0.0436 -0.0755 0.0127 0.0518 Fermi-contact contribution to J (Hz): -0.0140 0.0000 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0000 -0.0140 Spin-dipolar contribution to J (Hz): 0.0069 0.0081 -0.0054 -0.0026 0.0060 -0.0008 0.0052 0.0087 0.0024 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0216 0.0042 0.0041 0.0042 -0.0250 0.0013 0.0041 0.0013 0.0034 Total spin-spin coupling tensor J (Hz): 0.1180 0.0583 -0.0027 0.0402 -0.0793 0.0037 0.0169 0.0148 -0.0585 Diagonalized JT*J matrix: J[18,22](DSO) -0.097 -0.546 0.731 iso= 0.030 J[18,22](PSO) 0.049 0.496 -0.628 iso= -0.027 J[18,22](FC) -0.014 -0.014 -0.014 iso= -0.014 J[18,22](SD) 0.004 0.003 0.009 iso= 0.005 J[18,22](SD/FC) 0.003 -0.018 0.014 iso= -0.000 --------------- --------------- --------------- --------------- J[18,22](Total) -0.055 -0.078 0.113 iso= -0.007 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5531 -12.0905 -1.5973 -3.1894 -1.6686 0.4424 0.4662 -1.6157 -7.0178 Paramagnetic contribution to J (Hz): 2.7624 10.0626 1.6908 2.4350 2.8391 -0.0606 -0.0773 1.7030 5.8997 Fermi-contact contribution to J (Hz): 2.7913 0.0000 0.0000 0.0000 2.7913 0.0000 0.0000 0.0000 2.7913 Spin-dipolar contribution to J (Hz): 0.6219 -0.9745 -0.0439 1.1410 0.6364 0.4508 0.4481 -0.0393 -0.0691 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.5327 -0.1085 -1.2108 -0.1085 -1.4966 -1.2061 -1.2108 -1.2061 3.0297 Total spin-spin coupling tensor J (Hz): 3.0899 -3.1109 -1.1612 0.2781 3.1016 -0.3734 -0.3738 -1.1582 4.6336 Diagonalized JT*J matrix: J[19,20](DSO) -8.330 -6.749 4.839 iso= -3.413 J[19,20](PSO) 8.448 5.521 -2.468 iso= 3.834 J[19,20](FC) 2.791 2.791 2.791 iso= 2.791 J[19,20](SD) 0.784 -0.164 0.569 iso= 0.396 J[19,20](SD/FC) -2.135 3.588 -1.453 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 1.558 4.989 4.279 iso= 3.608 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7673 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.7039 -0.3746 -1.2055 2.7838 -0.7935 13.0821 1.4561 2.8942 1.9063 Paramagnetic contribution to J (Hz): 4.4797 0.2029 1.4951 -2.7217 1.5920 -11.0469 -0.9746 -1.4717 -0.6125 Fermi-contact contribution to J (Hz): -18.9603 0.0000 0.0000 0.0000 -18.9603 0.0000 0.0000 0.0000 -18.9603 Spin-dipolar contribution to J (Hz): -0.0894 -0.4298 0.1817 -0.1492 0.7396 0.3909 0.4548 -0.3812 0.6857 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.9526 1.7256 -1.8695 1.7256 -1.6496 0.0811 -1.8695 0.0811 -1.3009 Total spin-spin coupling tensor J (Hz): -17.3214 1.1242 -1.3982 1.6385 -19.0718 2.5071 -0.9331 1.1224 -18.2817 Diagonalized JT*J matrix: J[21,22](DSO) -5.397 8.666 -7.861 iso= -1.530 J[21,22](PSO) 4.036 -5.868 7.291 iso= 1.820 J[21,22](FC) -18.960 -18.960 -18.960 iso= -18.960 J[21,22](SD) -0.276 0.715 0.897 iso= 0.445 J[21,22](SD/FC) 4.091 -1.379 -2.710 iso= 0.001 --------------- --------------- --------------- --------------- J[21,22](Total) -16.506 -16.826 -21.344 iso= -18.225 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6750 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1433 0.3344 4.7338 2.7443 -2.0455 2.2754 -0.7023 0.2148 -2.3909 Paramagnetic contribution to J (Hz): -1.5030 -0.1395 -4.4489 -2.4989 1.7584 -2.2564 0.9809 -0.1440 2.0825 Fermi-contact contribution to J (Hz): 2.1506 0.0000 0.0000 0.0000 2.1506 0.0000 0.0000 0.0000 2.1506 Spin-dipolar contribution to J (Hz): 0.0790 -0.0527 0.0818 0.0559 -0.0396 0.0219 -0.0571 -0.1244 0.0552 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3516 0.6544 -0.1907 0.6544 0.2895 0.2174 -0.1907 0.2174 0.0621 Total spin-spin coupling tensor J (Hz): 2.5182 0.7966 0.1760 0.9556 2.1134 0.2582 0.0309 0.1639 1.9595 Diagonalized JT*J matrix: J[21,23](DSO) -2.005 -3.024 2.736 iso= -0.764 J[21,23](PSO) 1.873 2.638 -2.172 iso= 0.779 J[21,23](FC) 2.151 2.151 2.151 iso= 2.151 J[21,23](SD) 0.020 0.047 0.028 iso= 0.032 J[21,23](SD/FC) -0.639 0.133 0.506 iso= -0.000 --------------- --------------- --------------- --------------- J[21,23](Total) 1.398 1.944 3.249 iso= 2.197 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5020 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9998 -4.9775 -1.3245 1.8855 -2.7352 -0.1842 -1.5636 1.4790 -0.6667 Paramagnetic contribution to J (Hz): -2.2032 4.6976 1.0728 -2.1107 2.3959 0.2355 1.2954 -1.4611 0.2958 Fermi-contact contribution to J (Hz): 5.7453 0.0000 0.0000 0.0000 5.7453 0.0000 0.0000 0.0000 5.7453 Spin-dipolar contribution to J (Hz): 0.2119 -0.0788 -0.0259 0.0429 0.2184 -0.0889 -0.0230 0.0744 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0438 0.2532 -0.4272 0.2532 -0.3436 0.0173 -0.4272 0.0173 0.3001 Total spin-spin coupling tensor J (Hz): 6.7976 -0.1055 -0.7048 0.0709 5.2807 -0.0202 -0.7184 0.1097 5.6794 Diagonalized JT*J matrix: J[22,23](DSO) -2.439 -1.486 3.522 iso= -0.134 J[22,23](PSO) 2.142 1.078 -2.732 iso= 0.163 J[22,23](FC) 5.745 5.745 5.745 iso= 5.745 J[22,23](SD) 0.191 0.051 0.192 iso= 0.145 J[22,23](SD/FC) -0.375 -0.040 0.416 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 5.265 5.349 7.144 iso= 5.919 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 5.701 2.232 -0.561 1.091 0.173 11 H 5.701 0.000 -18.696 5.775 1.457 -0.126 12 H 2.232 -18.696 0.000 12.299 6.221 -0.299 13 H -0.561 5.775 12.299 0.000 -12.488 12.272 14 H 1.091 1.457 6.221 -12.488 0.000 2.432 15 H 0.173 -0.126 -0.299 12.272 2.432 0.000 16 H 0.000 0.000 0.000 -0.642 -0.572 4.547 17 H 0.000 0.088 0.021 -0.118 -0.345 -2.204 18 H 0.000 0.000 0.000 0.000 0.094 0.536 19 H 0.000 0.000 0.000 0.029 0.034 0.000 20 H 0.000 0.000 0.000 0.000 0.000 0.000 21 H -3.270 3.631 6.579 -0.275 -0.508 11.837 22 H -1.639 0.903 3.676 0.007 1.924 4.996 23 H 10.180 -1.712 -3.232 0.084 0.000 -0.660 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 0.000 0.000 -3.270 11 H 0.000 0.088 0.000 0.000 0.000 3.631 12 H 0.000 0.021 0.000 0.000 0.000 6.579 13 H -0.642 -0.118 0.000 0.029 0.000 -0.275 14 H -0.572 -0.345 0.094 0.034 0.000 -0.508 15 H 4.547 -2.204 0.536 0.000 0.000 11.837 16 H 0.000 16.092 -0.660 0.919 0.731 -0.158 17 H 16.092 0.000 11.415 -0.613 -0.753 0.100 18 H -0.660 11.415 0.000 17.709 10.415 -0.020 19 H 0.919 -0.613 17.709 0.000 3.608 0.000 20 H 0.731 -0.753 10.415 3.608 0.000 0.000 21 H -0.158 0.100 -0.020 0.000 0.000 0.000 22 H -0.111 0.078 -0.007 0.000 0.000 -18.225 23 H 0.067 0.000 0.000 0.000 0.000 2.197 22 H 23 H 10 H -1.639 10.180 11 H 0.903 -1.712 12 H 3.676 -3.232 13 H 0.007 0.084 14 H 1.924 0.000 15 H 4.996 -0.660 16 H -0.111 0.067 17 H 0.078 0.000 18 H -0.007 0.000 19 H 0.000 0.000 20 H 0.000 0.000 21 H -18.225 2.197 22 H 0.000 5.919 23 H 5.919 0.000 NMR spin-spin coupling calculation done in 5.1 sec Maximum memory used throughout the entire PROP-calculation: 217.5 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 260.936 sec (= 4.349 min) Startup calculation ... 7.473 sec (= 0.125 min) 2.9 % SCF iterations ... 79.212 sec (= 1.320 min) 30.4 % Property integrals ... 9.618 sec (= 0.160 min) 3.7 % SCF Response ... 158.548 sec (= 2.642 min) 60.8 % Property calculations ... 6.086 sec (= 0.101 min) 2.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 21 seconds 694 msec