***************** * 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 Jun 11 11:59:43 2026 * Host name: algochem-pc1 * Process ID: 52062 * Working dir.: /home/kilian/NMRProject/TMS *********************************** *************************************** 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) --------------------------------- Si 0.000000 -0.000000 -0.000000 C 1.094446 1.094446 1.094446 H 1.749078 1.749078 0.482207 H 1.749078 0.482207 1.749078 H 0.482206 1.749078 1.749078 C -1.094446 -1.094446 1.094446 H -1.749078 -0.482207 1.749078 H -1.749078 -1.749078 0.482207 H -0.482207 -1.749078 1.749078 C 1.094446 -1.094446 -1.094446 H 0.482207 -1.749078 -1.749078 H 1.749078 -0.482207 -1.749078 H 1.749078 -1.749078 -0.482207 C -1.094446 1.094446 -1.094446 H -1.749078 0.482207 -1.749078 H -1.749078 1.749078 -0.482207 H -0.482207 1.749078 -1.749078 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 1 C 6.0000 0 12.011 2.068203 2.068203 2.068203 2 H 1.0000 0 1.008 3.305278 3.305278 0.911239 3 H 1.0000 0 1.008 3.305278 0.911239 3.305278 4 H 1.0000 0 1.008 0.911237 3.305278 3.305278 5 C 6.0000 0 12.011 -2.068203 -2.068203 2.068203 6 H 1.0000 0 1.008 -3.305278 -0.911239 3.305278 7 H 1.0000 0 1.008 -3.305278 -3.305278 0.911239 8 H 1.0000 0 1.008 -0.911239 -3.305278 3.305278 9 C 6.0000 0 12.011 2.068203 -2.068203 -2.068203 10 H 1.0000 0 1.008 0.911239 -3.305278 -3.305278 11 H 1.0000 0 1.008 3.305278 -0.911239 -3.305278 12 H 1.0000 0 1.008 3.305278 -3.305278 -0.911239 13 C 6.0000 0 12.011 -2.068203 2.068203 -2.068203 14 H 1.0000 0 1.008 -3.305278 0.911239 -3.305278 15 H 1.0000 0 1.008 -3.305278 3.305278 -0.911239 16 H 1.0000 0 1.008 -0.911239 3.305278 -3.305278 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.895636078141 0.00000000 0.00000000 H 2 1 0 1.109920134050 111.25832471 0.00000000 H 2 1 3 1.109920134050 111.25832471 240.00000000 H 2 1 3 1.109920685656 111.25828165 120.00000000 C 1 2 3 1.895636078141 109.47122063 180.00000085 H 6 1 2 1.109920134050 111.25832471 60.00000000 H 6 1 2 1.109920134050 111.25832471 180.00000085 H 6 1 2 1.109920134050 111.25832471 300.00000000 C 1 2 3 1.895636078141 109.47122063 60.00000000 H 10 1 2 1.109920134050 111.25832471 180.00000085 H 10 1 2 1.109920134050 111.25832471 300.00000000 H 10 1 2 1.109920134050 111.25832471 60.00000000 C 1 2 3 1.895636078141 109.47122063 300.00000000 H 14 1 2 1.109920134050 111.25832471 179.99999915 H 14 1 2 1.109920134050 111.25832471 300.00000000 H 14 1 2 1.109920134050 111.25832471 60.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.582233037266 0.00000000 0.00000000 H 2 1 0 2.097445083879 111.25832471 0.00000000 H 2 1 3 2.097445083879 111.25832471 240.00000000 H 2 1 3 2.097446126265 111.25828165 120.00000000 C 1 2 3 3.582233037266 109.47122063 180.00000085 H 6 1 2 2.097445083879 111.25832471 60.00000000 H 6 1 2 2.097445083879 111.25832471 180.00000085 H 6 1 2 2.097445083879 111.25832471 300.00000000 C 1 2 3 3.582233037266 109.47122063 60.00000000 H 10 1 2 2.097445083879 111.25832471 180.00000085 H 10 1 2 2.097445083879 111.25832471 300.00000000 H 10 1 2 2.097445083879 111.25832471 60.00000000 C 1 2 3 3.582233037266 109.47122063 300.00000000 H 14 1 2 2.097445083879 111.25832471 179.99999915 H 14 1 2 2.097445083879 111.25832471 300.00000000 H 14 1 2 2.097445083879 111.25832471 60.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type Si : 19s14p5d3f1g contracted to 9s7p5d3f1g pattern {841111111/6311111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 ************************************************************ * 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 ... 17 Number of basis functions ... 941 Number of shells ... 305 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 ... 4758 # of shells in Aux-J ... 1128 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4758 # of shells in Aux-JK ... 1128 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4758 # of shells in Aux-C ... 1128 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 305 => 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 ... 46665 Shell pairs after pre-screening ... 33979 Total number of primitive shell pairs ... 89501 Primitive shell pairs kept ... 51941 la=0 lb=0: 5303 shell pairs la=1 lb=0: 8407 shell pairs la=1 lb=1: 3390 shell pairs la=2 lb=0: 5073 shell pairs la=2 lb=1: 4051 shell pairs la=2 lb=2: 1239 shell pairs la=3 lb=0: 2247 shell pairs la=3 lb=1: 1797 shell pairs la=3 lb=2: 1051 shell pairs la=3 lb=3: 242 shell pairs la=4 lb=0: 453 shell pairs la=4 lb=1: 367 shell pairs la=4 lb=2: 233 shell pairs la=4 lb=3: 111 shell pairs la=4 lb=4: 15 shell pairs Checking whether 4 symmetric matrices of dimension 941 fit in memory :Max Core in MB = 4096.00 MB in use = 48.65 MB left = 4047.35 MB needed = 13.53 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543215340675 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.634e-05 Time for diagonalization ... 0.108 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.050 sec Total time needed ... 0.162 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. Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 75820 Total number of batches ... 1193 Average number of points per batch ... 63 Average number of grid points per atom ... 4460 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 92.3 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 .... 4758 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 50 Basis Dimension Dim .... 941 Nuclear Repulsion ENuc .... 243.5432153407 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 ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 49.997186352 EX = -44.176831620 EC = -1.649630344 EX+EC = -45.826461964 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 78.5 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 -448.1203952523218277 0.00e+00 9.92e-04 4.54e-02 2.17e-01 0.700 2.1 2 -448.2730636936004203 -1.53e-01 6.93e-04 2.58e-02 9.60e-02 0.700 2.2 ***Turning on AO-DIIS*** 3 -448.3231410477634427 -5.01e-02 2.69e-04 6.33e-03 5.41e-02 0.700 1.9 4 -448.3514811937830018 -2.83e-02 4.21e-04 7.11e-03 3.76e-02 0.000 1.9 5 -448.4174718064625722 -6.60e-02 1.26e-04 3.57e-03 1.23e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -448.4187337807982203 -1.26e-03 5.86e-05 1.33e-03 3.16e-03 2.1 *** Restarting incremental Fock matrix formation *** 7 -448.4188468495372035 -1.13e-04 7.52e-05 1.72e-03 4.00e-04 1.9 8 -448.4188454651907705 1.38e-06 1.52e-05 5.64e-04 5.33e-04 1.7 9 -448.4188595917337352 -1.41e-05 7.24e-06 1.06e-04 4.89e-05 1.6 10 -448.4188596114784104 -1.97e-08 1.71e-06 1.44e-04 6.42e-05 1.6 11 -448.4188595774104442 3.41e-08 1.88e-06 3.90e-05 1.62e-05 1.5 12 -448.4188599332824197 -3.56e-07 6.46e-07 1.32e-05 4.60e-06 1.5 13 -448.4188597383640627 1.95e-07 6.12e-07 4.75e-05 7.00e-07 1.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -448.41885982177610 Eh -12202.09752 eV Components: Nuclear Repulsion : 243.54321534067518 Eh 6627.14781 eV Electronic Energy : -691.96207516245124 Eh -18829.24533 eV One Electron Energy: -1097.93245319518178 Eh -29876.26093 eV Two Electron Energy: 405.97037803273054 Eh 11047.01561 eV Virial components: Potential Energy : -890.26782628617070 Eh -24225.41915 eV Kinetic Energy : 441.84896646439461 Eh 12023.32163 eV Virial Ratio : 2.01486909296168 DFT components: N(Alpha) : 25.000326863805 electrons N(Beta) : 25.000326863805 electrons N(Total) : 50.000653727609 electrons E(X) : -44.934615620322 Eh E(C) : -1.657739578962 Eh E(XC) : -46.592355199284 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9492e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7455e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.1199e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1575e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.9958e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.5004e-07 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -65.203957 -1774.2899 1 2.0000 -9.862970 -268.3851 2 2.0000 -9.862970 -268.3851 3 2.0000 -9.862970 -268.3851 4 2.0000 -9.862970 -268.3851 5 2.0000 -5.025424 -136.7487 6 2.0000 -3.431871 -93.3860 7 2.0000 -3.431871 -93.3860 8 2.0000 -3.431871 -93.3860 9 2.0000 -0.645731 -17.5712 10 2.0000 -0.604920 -16.4607 11 2.0000 -0.604920 -16.4607 12 2.0000 -0.604920 -16.4607 13 2.0000 -0.406073 -11.0498 14 2.0000 -0.364124 -9.9083 15 2.0000 -0.364124 -9.9083 16 2.0000 -0.364124 -9.9083 17 2.0000 -0.349564 -9.5121 18 2.0000 -0.349564 -9.5121 19 2.0000 -0.332507 -9.0480 20 2.0000 -0.332507 -9.0480 21 2.0000 -0.332507 -9.0480 22 2.0000 -0.258029 -7.0213 23 2.0000 -0.258029 -7.0213 24 2.0000 -0.258029 -7.0213 25 0.0000 -0.019956 -0.5430 26 0.0000 0.012419 0.3379 27 0.0000 0.012419 0.3379 28 0.0000 0.012420 0.3380 29 0.0000 0.030467 0.8291 30 0.0000 0.030467 0.8291 31 0.0000 0.030468 0.8291 32 0.0000 0.057290 1.5589 33 0.0000 0.057290 1.5589 34 0.0000 0.063229 1.7206 35 0.0000 0.078552 2.1375 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 Si: 0.398752 1 C : -0.392324 2 H : 0.097535 3 H : 0.097544 4 H : 0.097561 5 C : -0.392338 6 H : 0.097560 7 H : 0.097574 8 H : 0.097512 9 C : -0.392349 10 H : 0.097551 11 H : 0.097561 12 H : 0.097547 13 C : -0.392347 14 H : 0.097550 15 H : 0.097557 16 H : 0.097555 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 Sis : 5.109570 s : 5.109570 pz : 2.676781 p : 8.030341 px : 2.676775 py : 2.676785 dz2 : 0.052582 d : 0.419056 dxz : 0.104632 dyz : 0.104629 dx2y2 : 0.052582 dxy : 0.104631 f0 : 0.003424 f : 0.038697 f+1 : 0.006368 f-1 : 0.006368 f+2 : 0.008134 f-2 : 0.004023 f+3 : 0.005190 f-3 : 0.005190 g0 : 0.000189 g : 0.003583 g+1 : 0.000296 g-1 : 0.000296 g+2 : 0.000189 g-2 : 0.000778 g+3 : 0.000709 g-3 : 0.000709 g+4 : 0.000189 g-4 : 0.000227 1 C s : 3.267313 s : 3.267313 pz : 1.025356 p : 3.076053 px : 1.025348 py : 1.025348 dz2 : 0.002725 d : 0.046384 dxz : 0.013645 dyz : 0.013645 dx2y2 : 0.002725 dxy : 0.013644 f0 : 0.000226 f : 0.002270 f+1 : 0.000183 f-1 : 0.000183 f+2 : 0.000157 f-2 : 0.001122 f+3 : 0.000200 f-3 : 0.000200 g0 : 0.000018 g : 0.000305 g+1 : 0.000012 g-1 : 0.000012 g+2 : 0.000001 g-2 : 0.000090 g+3 : 0.000079 g-3 : 0.000079 g+4 : 0.000013 g-4 : 0.000001 2 H s : 0.847181 s : 0.847181 pz : 0.017596 p : 0.050671 px : 0.016538 py : 0.016537 dz2 : 0.001163 d : 0.004566 dxz : 0.000762 dyz : 0.000762 dx2y2 : 0.001092 dxy : 0.000787 f0 : 0.000003 f : 0.000047 f+1 : 0.000009 f-1 : 0.000009 f+2 : 0.000011 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000005 3 H s : 0.847172 s : 0.847172 pz : 0.016537 p : 0.050670 px : 0.016537 py : 0.017596 dz2 : 0.001109 d : 0.004566 dxz : 0.000787 dyz : 0.000762 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000007 f-3 : 0.000006 4 H s : 0.847156 s : 0.847156 pz : 0.016538 p : 0.050670 px : 0.017595 py : 0.016537 dz2 : 0.001109 d : 0.004566 dxz : 0.000762 dyz : 0.000787 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000007 5 C s : 3.267328 s : 3.267328 pz : 1.025341 p : 3.076051 px : 1.025364 py : 1.025346 dz2 : 0.002725 d : 0.046384 dxz : 0.013645 dyz : 0.013646 dx2y2 : 0.002724 dxy : 0.013645 f0 : 0.000226 f : 0.002270 f+1 : 0.000183 f-1 : 0.000183 f+2 : 0.000157 f-2 : 0.001122 f+3 : 0.000200 f-3 : 0.000200 g0 : 0.000018 g : 0.000305 g+1 : 0.000012 g-1 : 0.000012 g+2 : 0.000001 g-2 : 0.000090 g+3 : 0.000079 g-3 : 0.000079 g+4 : 0.000013 g-4 : 0.000001 6 H s : 0.847158 s : 0.847158 pz : 0.016536 p : 0.050669 px : 0.016537 py : 0.017596 dz2 : 0.001109 d : 0.004566 dxz : 0.000787 dyz : 0.000762 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000007 f-3 : 0.000006 7 H s : 0.847145 s : 0.847145 pz : 0.017595 p : 0.050669 px : 0.016538 py : 0.016536 dz2 : 0.001163 d : 0.004566 dxz : 0.000762 dyz : 0.000762 dx2y2 : 0.001091 dxy : 0.000787 f0 : 0.000003 f : 0.000047 f+1 : 0.000009 f-1 : 0.000009 f+2 : 0.000011 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000005 8 H s : 0.847204 s : 0.847204 pz : 0.016537 p : 0.050671 px : 0.017596 py : 0.016537 dz2 : 0.001109 d : 0.004566 dxz : 0.000762 dyz : 0.000787 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000007 9 C s : 3.267324 s : 3.267324 pz : 1.025354 p : 3.076065 px : 1.025359 py : 1.025352 dz2 : 0.002725 d : 0.046386 dxz : 0.013645 dyz : 0.013646 dx2y2 : 0.002725 dxy : 0.013646 f0 : 0.000226 f : 0.002270 f+1 : 0.000183 f-1 : 0.000183 f+2 : 0.000157 f-2 : 0.001122 f+3 : 0.000200 f-3 : 0.000200 g0 : 0.000018 g : 0.000305 g+1 : 0.000012 g-1 : 0.000012 g+2 : 0.000001 g-2 : 0.000090 g+3 : 0.000079 g-3 : 0.000079 g+4 : 0.000013 g-4 : 0.000001 10 H s : 0.847164 s : 0.847164 pz : 0.016538 p : 0.050671 px : 0.017596 py : 0.016537 dz2 : 0.001109 d : 0.004566 dxz : 0.000762 dyz : 0.000787 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000007 11 H s : 0.847157 s : 0.847157 pz : 0.016536 p : 0.050669 px : 0.016537 py : 0.017595 dz2 : 0.001109 d : 0.004566 dxz : 0.000787 dyz : 0.000762 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000007 f-3 : 0.000006 12 H s : 0.847169 s : 0.847169 pz : 0.017595 p : 0.050670 px : 0.016538 py : 0.016537 dz2 : 0.001163 d : 0.004566 dxz : 0.000762 dyz : 0.000762 dx2y2 : 0.001092 dxy : 0.000787 f0 : 0.000003 f : 0.000047 f+1 : 0.000009 f-1 : 0.000009 f+2 : 0.000011 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000005 13 C s : 3.267320 s : 3.267320 pz : 1.025355 p : 3.076064 px : 1.025356 py : 1.025354 dz2 : 0.002725 d : 0.046388 dxz : 0.013646 dyz : 0.013647 dx2y2 : 0.002725 dxy : 0.013646 f0 : 0.000226 f : 0.002270 f+1 : 0.000183 f-1 : 0.000183 f+2 : 0.000157 f-2 : 0.001122 f+3 : 0.000200 f-3 : 0.000200 g0 : 0.000018 g : 0.000305 g+1 : 0.000012 g-1 : 0.000012 g+2 : 0.000001 g-2 : 0.000090 g+3 : 0.000079 g-3 : 0.000079 g+4 : 0.000013 g-4 : 0.000001 14 H s : 0.847165 s : 0.847165 pz : 0.016537 p : 0.050671 px : 0.016537 py : 0.017597 dz2 : 0.001109 d : 0.004566 dxz : 0.000787 dyz : 0.000762 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000007 f-3 : 0.000006 15 H s : 0.847160 s : 0.847160 pz : 0.017596 p : 0.050670 px : 0.016537 py : 0.016536 dz2 : 0.001163 d : 0.004566 dxz : 0.000762 dyz : 0.000762 dx2y2 : 0.001092 dxy : 0.000787 f0 : 0.000003 f : 0.000047 f+1 : 0.000009 f-1 : 0.000009 f+2 : 0.000011 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000005 16 H s : 0.847161 s : 0.847161 pz : 0.016537 p : 0.050670 px : 0.017596 py : 0.016537 dz2 : 0.001109 d : 0.004566 dxz : 0.000762 dyz : 0.000787 dx2y2 : 0.001145 dxy : 0.000762 f0 : 0.000002 f : 0.000047 f+1 : 0.000008 f-1 : 0.000008 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 Si: 0.927085 1 C : 0.154510 2 H : -0.128761 3 H : -0.128761 4 H : -0.128760 5 C : 0.154510 6 H : -0.128760 7 H : -0.128760 8 H : -0.128761 9 C : 0.154510 10 H : -0.128760 11 H : -0.128760 12 H : -0.128760 13 C : 0.154510 14 H : -0.128760 15 H : -0.128760 16 H : -0.128760 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 Sis : 4.472846 s : 4.472846 pz : 2.593610 p : 7.780831 px : 2.593610 py : 2.593610 dz2 : 0.085979 d : 0.671169 dxz : 0.166404 dyz : 0.166404 dx2y2 : 0.085979 dxy : 0.166404 f0 : 0.013303 f : 0.132989 f+1 : 0.021063 f-1 : 0.021063 f+2 : 0.025719 f-2 : 0.015922 f+3 : 0.017959 f-3 : 0.017959 g0 : 0.000963 g : 0.015080 g+1 : 0.001509 g-1 : 0.001509 g+2 : 0.001025 g-2 : 0.002698 g+3 : 0.002528 g-3 : 0.002528 g+4 : 0.000981 g-4 : 0.001339 1 C s : 2.600303 s : 2.600303 pz : 0.993164 p : 2.979492 px : 0.993164 py : 0.993164 dz2 : 0.012894 d : 0.246092 dxz : 0.073435 dyz : 0.073434 dx2y2 : 0.012894 dxy : 0.073435 f0 : 0.003710 f : 0.019297 f+1 : 0.002004 f-1 : 0.002004 f+2 : 0.000980 f-2 : 0.005228 f+3 : 0.002686 f-3 : 0.002686 g0 : 0.000057 g : 0.000307 g+1 : 0.000028 g-1 : 0.000028 g+2 : 0.000007 g-2 : 0.000041 g+3 : 0.000039 g-3 : 0.000039 g+4 : 0.000043 g-4 : 0.000026 2 H s : 0.796033 s : 0.796033 pz : 0.086072 p : 0.267375 px : 0.090652 py : 0.090652 dz2 : 0.014619 d : 0.063733 dxz : 0.010957 dyz : 0.010957 dx2y2 : 0.014602 dxy : 0.012599 f0 : 0.000091 f : 0.001619 f+1 : 0.000267 f-1 : 0.000267 f+2 : 0.000336 f-2 : 0.000221 f+3 : 0.000218 f-3 : 0.000218 3 H s : 0.796033 s : 0.796033 pz : 0.090652 p : 0.267375 px : 0.090651 py : 0.086072 dz2 : 0.014606 d : 0.063733 dxz : 0.012599 dyz : 0.010957 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000287 f-1 : 0.000244 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000198 f-3 : 0.000183 4 H s : 0.796033 s : 0.796033 pz : 0.090651 p : 0.267375 px : 0.086072 py : 0.090651 dz2 : 0.014606 d : 0.063733 dxz : 0.010957 dyz : 0.012599 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000244 f-1 : 0.000287 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000183 f-3 : 0.000198 5 C s : 2.600303 s : 2.600303 pz : 0.993164 p : 2.979492 px : 0.993164 py : 0.993164 dz2 : 0.012894 d : 0.246092 dxz : 0.073434 dyz : 0.073434 dx2y2 : 0.012894 dxy : 0.073434 f0 : 0.003710 f : 0.019297 f+1 : 0.002004 f-1 : 0.002004 f+2 : 0.000980 f-2 : 0.005228 f+3 : 0.002686 f-3 : 0.002686 g0 : 0.000057 g : 0.000307 g+1 : 0.000028 g-1 : 0.000028 g+2 : 0.000007 g-2 : 0.000041 g+3 : 0.000039 g-3 : 0.000039 g+4 : 0.000043 g-4 : 0.000026 6 H s : 0.796033 s : 0.796033 pz : 0.090652 p : 0.267375 px : 0.090651 py : 0.086072 dz2 : 0.014606 d : 0.063733 dxz : 0.012599 dyz : 0.010957 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000287 f-1 : 0.000244 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000198 f-3 : 0.000183 7 H s : 0.796033 s : 0.796033 pz : 0.086072 p : 0.267375 px : 0.090651 py : 0.090652 dz2 : 0.014619 d : 0.063733 dxz : 0.010957 dyz : 0.010957 dx2y2 : 0.014602 dxy : 0.012599 f0 : 0.000091 f : 0.001619 f+1 : 0.000267 f-1 : 0.000267 f+2 : 0.000336 f-2 : 0.000221 f+3 : 0.000218 f-3 : 0.000218 8 H s : 0.796034 s : 0.796034 pz : 0.090652 p : 0.267375 px : 0.086072 py : 0.090652 dz2 : 0.014606 d : 0.063733 dxz : 0.010957 dyz : 0.012599 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000244 f-1 : 0.000287 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000183 f-3 : 0.000198 9 C s : 2.600303 s : 2.600303 pz : 0.993164 p : 2.979492 px : 0.993164 py : 0.993164 dz2 : 0.012894 d : 0.246092 dxz : 0.073434 dyz : 0.073434 dx2y2 : 0.012894 dxy : 0.073434 f0 : 0.003710 f : 0.019297 f+1 : 0.002004 f-1 : 0.002004 f+2 : 0.000980 f-2 : 0.005228 f+3 : 0.002686 f-3 : 0.002686 g0 : 0.000057 g : 0.000307 g+1 : 0.000028 g-1 : 0.000028 g+2 : 0.000007 g-2 : 0.000041 g+3 : 0.000039 g-3 : 0.000039 g+4 : 0.000043 g-4 : 0.000026 10 H s : 0.796033 s : 0.796033 pz : 0.090652 p : 0.267375 px : 0.086072 py : 0.090652 dz2 : 0.014606 d : 0.063733 dxz : 0.010957 dyz : 0.012599 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000244 f-1 : 0.000287 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000183 f-3 : 0.000198 11 H s : 0.796033 s : 0.796033 pz : 0.090652 p : 0.267375 px : 0.090652 py : 0.086072 dz2 : 0.014606 d : 0.063733 dxz : 0.012599 dyz : 0.010957 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000287 f-1 : 0.000244 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000198 f-3 : 0.000183 12 H s : 0.796033 s : 0.796033 pz : 0.086072 p : 0.267375 px : 0.090652 py : 0.090652 dz2 : 0.014619 d : 0.063733 dxz : 0.010957 dyz : 0.010957 dx2y2 : 0.014602 dxy : 0.012599 f0 : 0.000091 f : 0.001619 f+1 : 0.000267 f-1 : 0.000267 f+2 : 0.000336 f-2 : 0.000221 f+3 : 0.000218 f-3 : 0.000218 13 C s : 2.600303 s : 2.600303 pz : 0.993164 p : 2.979492 px : 0.993164 py : 0.993164 dz2 : 0.012894 d : 0.246092 dxz : 0.073434 dyz : 0.073434 dx2y2 : 0.012894 dxy : 0.073434 f0 : 0.003710 f : 0.019297 f+1 : 0.002004 f-1 : 0.002004 f+2 : 0.000980 f-2 : 0.005228 f+3 : 0.002686 f-3 : 0.002686 g0 : 0.000057 g : 0.000307 g+1 : 0.000028 g-1 : 0.000028 g+2 : 0.000007 g-2 : 0.000041 g+3 : 0.000039 g-3 : 0.000039 g+4 : 0.000043 g-4 : 0.000026 14 H s : 0.796033 s : 0.796033 pz : 0.090652 p : 0.267375 px : 0.090652 py : 0.086072 dz2 : 0.014606 d : 0.063733 dxz : 0.012599 dyz : 0.010957 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000287 f-1 : 0.000244 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000198 f-3 : 0.000183 15 H s : 0.796033 s : 0.796033 pz : 0.086072 p : 0.267375 px : 0.090652 py : 0.090652 dz2 : 0.014619 d : 0.063733 dxz : 0.010957 dyz : 0.010957 dx2y2 : 0.014602 dxy : 0.012599 f0 : 0.000091 f : 0.001619 f+1 : 0.000267 f-1 : 0.000267 f+2 : 0.000336 f-2 : 0.000221 f+3 : 0.000218 f-3 : 0.000218 16 H s : 0.796033 s : 0.796033 pz : 0.090652 p : 0.267375 px : 0.086072 py : 0.090652 dz2 : 0.014606 d : 0.063733 dxz : 0.010957 dyz : 0.012599 dx2y2 : 0.014614 dxy : 0.010957 f0 : 0.000104 f : 0.001619 f+1 : 0.000244 f-1 : 0.000287 f+2 : 0.000381 f-2 : 0.000221 f+3 : 0.000183 f-3 : 0.000198 ***************************** * 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 Si 13.6012 14.0000 0.3988 4.2183 4.2183 0.0000 1 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000 2 H 0.9025 1.0000 0.0975 1.0318 1.0318 0.0000 3 H 0.9025 1.0000 0.0975 1.0318 1.0318 -0.0000 4 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 5 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000 6 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 7 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 8 H 0.9025 1.0000 0.0975 1.0318 1.0318 0.0000 9 C 6.3923 6.0000 -0.3923 3.8987 3.8987 -0.0000 10 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 11 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 12 H 0.9025 1.0000 0.0975 1.0318 1.0318 -0.0000 13 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000 14 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 15 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000 16 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000 Mayer bond orders larger than 0.100000 B( 0-Si, 1-C ) : 0.9669 B( 0-Si, 5-C ) : 0.9669 B( 0-Si, 9-C ) : 0.9669 B( 0-Si, 13-C ) : 0.9669 B( 1-C , 2-H ) : 0.9756 B( 1-C , 3-H ) : 0.9756 B( 1-C , 4-H ) : 0.9756 B( 5-C , 6-H ) : 0.9756 B( 5-C , 7-H ) : 0.9756 B( 5-C , 8-H ) : 0.9756 B( 9-C , 10-H ) : 0.9756 B( 9-C , 11-H ) : 0.9756 B( 9-C , 12-H ) : 0.9756 B( 13-C , 14-H ) : 0.9756 B( 13-C , 15-H ) : 0.9756 B( 13-C , 16-H ) : 0.9756 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 25 sec Total time .... 25.640 sec Sum of individual times .... 24.497 sec ( 95.5%) SCF preparation .... 0.530 sec ( 2.1%) Fock matrix formation .... 19.785 sec ( 77.2%) Startup .... 0.085 sec ( 0.4% of F) Split-RI-J .... 15.788 sec ( 79.8% of F) XC integration .... 4.716 sec ( 23.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.719 sec ( 15.2% of XC) Density eval. .... 1.607 sec ( 34.1% of XC) XC-Functional eval. .... 0.035 sec ( 0.7% of XC) XC-Potential eval. .... 2.120 sec ( 45.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.310 sec ( 1.2%) Total Energy calculation .... 0.121 sec ( 0.5%) Population analysis .... 0.161 sec ( 0.6%) Orbital Transformation .... 0.473 sec ( 1.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.845 sec ( 7.2%) SOSCF solution .... 1.272 sec ( 5.0%) Finished LeanSCF after 25.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 17 Number of basis functions ... 941 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 ( 12 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 12 nuclei) Geometric perturbations ... NO ( 17 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) 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 ( 1.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.5 sec) Property integrals calculated in 3.2 sec Maximum memory used throughout the entire PROPINT-calculation: 101.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -448.418859821776 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 17 Number of basis functions ... 941 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 ... -0.000000 0.000000 -0.000000 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 51 perturbations) Nucleus-orbit perturbations ... YES ( 33 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 33 Total number of triplet perturbations ... 77 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 941 Dimension of the CPSCF-problem ... 22900 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 33 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.9441e-17 ( 0.9 sec 33/ 33 done) CP-SCF equations solved in 0.9 sec Response densities calculated in 0.6 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 941 Dimension of the CPSCF-problem ... 22900 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 77 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.5394e-01 ( 9.9 sec 0/ 77 done) ITERATION 1: ||err||_max = 3.8630e-02 ( 9.8 sec 0/ 77 done) ITERATION 2: ||err||_max = 4.4968e-03 ( 9.9 sec 0/ 77 done) ITERATION 3: ||err||_max = 3.8992e-04 ( 9.9 sec 66/ 77 done) ITERATION 4: ||err||_max = 2.7772e-05 ( 1.5 sec 77/ 77 done) CP-SCF equations solved in 41.0 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1132.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 17 Number of basis functions ... 941 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 ... -0.000000 0.000000 -0.000000 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 ( 12 nuclei, 66 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -448.4188598217760955 Eh Basis : AO X Y Z Electronic contribution: 0.000000776 0.000000424 -0.000000370 Nuclear contribution : -0.000000810 0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : -0.000000034 0.000000424 -0.000000370 ----------------------------------------- Magnitude (a.u.) : 0.000000564 Magnitude (Debye) : 0.000001433 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.101362 0.101362 0.101362 Rotational constants in MHz : 3038.769918 3038.769880 3038.769825 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000000 0.000001 -0.000000 x,y,z [Debye]: -0.000000 0.000001 -0.000000 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 66 ---- Number of nuclear pairs to calculate DSO terms: 66 Number of nuclear pairs to calculate PSO terms: 66 Number of nuclear pairs to calculate FC terms: 66 Number of nuclear pairs to calculate SD terms: 66 Number of nuclear pairs to calculate SD/FC terms: 66 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.2 sec) Processing PSO nuclear pairs ... done ( 0.6 sec) Processing SD/FC nuclear pairs ... done ( 1.2 sec) ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 3 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.2889 -4.0619 3.1583 3.1583 0.7376 -6.2243 -4.0619 -7.3004 0.7376 Paramagnetic contribution to J (Hz): 8.0732 3.7406 -2.8899 -2.8899 0.0762 4.0621 3.7406 5.2115 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.8369 -0.3726 0.4408 0.4407 0.0938 -0.4345 -0.3726 -0.4479 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.9539 -0.2997 -0.3021 -0.2997 1.4773 2.6385 -0.3021 2.6385 1.4767 Total spin-spin coupling tensor J (Hz): -16.2241 -0.9935 0.4071 0.4095 -11.5065 0.0418 -0.9959 0.1016 -11.5071 Diagonalized JT*J matrix: J[2,3](DSO) -5.933 7.480 -8.361 iso= -2.271 J[2,3](PSO) 4.635 -4.545 8.135 iso= 2.742 J[2,3](FC) -13.891 -13.891 -13.891 iso= -13.891 J[2,3](SD) -0.347 0.535 0.836 iso= 0.342 J[2,3](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[2,3](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 4 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 3.1583 -6.2243 -4.0619 -8.2889 3.1583 -7.3004 -4.0619 0.7376 Paramagnetic contribution to J (Hz): 0.0762 -2.8899 4.0621 3.7406 8.0732 -2.8899 5.2115 3.7406 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 0.4407 -0.4345 -0.3726 0.8369 0.4408 -0.4479 -0.3726 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4773 -0.2997 2.6385 -0.2997 -2.9539 -0.3021 2.6385 -0.3021 1.4767 Total spin-spin coupling tensor J (Hz): -11.5064 0.4095 0.0418 -0.9935 -16.2240 0.4071 0.1016 -0.9959 -11.5071 Diagonalized JT*J matrix: J[2,4](DSO) -5.933 7.480 -8.361 iso= -2.271 J[2,4](PSO) 4.635 -4.545 8.135 iso= 2.742 J[2,4](FC) -13.891 -13.891 -13.891 iso= -13.891 J[2,4](SD) -0.347 0.535 0.836 iso= 0.342 J[2,4](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[2,4](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 6 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 1.8998 -0.7068 0.4222 -1.7555 -0.2613 -1.4141 -1.2476 -1.9755 Paramagnetic contribution to J (Hz): 0.1210 -1.7462 0.6632 -0.2718 1.7322 0.2221 1.3299 1.1747 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 -0.0125 0.0012 -0.0088 0.0047 -0.0151 -0.0007 0.0108 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1458 -0.1118 0.1199 -0.1118 0.0567 -0.0436 0.1199 -0.0436 0.0891 Total spin-spin coupling tensor J (Hz): -0.1966 0.0292 0.0776 0.0298 -0.1051 -0.0979 0.0349 -0.1056 -0.1696 Diagonalized JT*J matrix: J[2,6](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[2,6](PSO) 1.442 0.726 1.544 iso= 1.238 J[2,6](FC) -0.143 -0.143 -0.143 iso= -0.143 J[2,6](SD) 0.007 -0.013 0.002 iso= -0.001 J[2,6](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[2,6](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0235 1.6391 -0.2135 1.6391 -1.0235 -0.2135 0.2135 0.2135 -2.8124 Paramagnetic contribution to J (Hz): 1.0655 -1.5008 0.2389 -1.5008 1.0655 0.2389 -0.2389 -0.2389 2.6900 Fermi-contact contribution to J (Hz): 2.9736 0.0000 0.0000 0.0000 2.9736 0.0000 0.0000 0.0000 2.9736 Spin-dipolar contribution to J (Hz): 0.0105 -0.0101 -0.0095 -0.0101 0.0105 -0.0095 0.0095 0.0095 0.0140 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0115 -0.2258 -0.0001 -0.2258 0.0115 -0.0001 -0.0001 -0.0001 -0.0230 Total spin-spin coupling tensor J (Hz): 3.0376 -0.0976 0.0158 -0.0976 3.0376 0.0158 -0.0160 -0.0160 2.8422 Diagonalized JT*J matrix: J[2,7](DSO) -2.812 0.616 -2.663 iso= -1.620 J[2,7](PSO) 2.690 -0.435 2.566 iso= 1.607 J[2,7](FC) 2.974 2.974 2.974 iso= 2.974 J[2,7](SD) 0.014 0.000 0.021 iso= 0.012 J[2,7](SD/FC) -0.023 -0.214 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[2,7](Total) 2.842 2.940 3.135 iso= 2.972 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 0.4222 -0.2613 1.8998 -0.0200 -0.7068 -1.2476 -1.4141 -1.9755 Paramagnetic contribution to J (Hz): 1.7322 -0.2718 0.2221 -1.7462 0.1210 0.6632 1.1747 1.3299 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 -0.0088 -0.0151 -0.0125 -0.0088 0.0012 0.0108 -0.0007 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0567 -0.1118 -0.0436 -0.1118 -0.1458 0.1199 -0.0436 0.1199 0.0891 Total spin-spin coupling tensor J (Hz): -0.1051 0.0298 -0.0979 0.0292 -0.1966 0.0776 -0.1056 0.0349 -0.1696 Diagonalized JT*J matrix: J[2,8](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[2,8](PSO) 1.442 0.726 1.544 iso= 1.238 J[2,8](FC) -0.143 -0.143 -0.143 iso= -0.143 J[2,8](SD) 0.007 -0.013 0.002 iso= -0.001 J[2,8](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[2,8](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 0.7068 0.2613 1.4141 -0.0200 0.4222 1.2476 1.8998 -1.7555 Paramagnetic contribution to J (Hz): 1.8599 -0.6632 -0.2221 -1.3299 0.1210 -0.2718 -1.1747 -1.7462 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 -0.0012 0.0151 0.0008 -0.0088 -0.0088 -0.0108 -0.0125 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 -0.1200 0.0435 -0.1200 -0.1457 -0.1119 0.0435 -0.1119 0.0566 Total spin-spin coupling tensor J (Hz): -0.1697 -0.0777 0.0978 -0.0350 -0.1965 0.0297 0.1055 0.0291 -0.1051 Diagonalized JT*J matrix: J[2,10](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[2,10](PSO) 1.117 1.190 1.406 iso= 1.238 J[2,10](FC) -0.143 -0.143 -0.143 iso= -0.143 J[2,10](SD) 0.005 -0.012 0.002 iso= -0.001 J[2,10](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[2,10](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1531 -1.5342 -0.7064 0.7064 1.2020 -0.5090 1.5342 2.7035 1.2020 Paramagnetic contribution to J (Hz): -0.0763 1.4966 0.7014 -0.7014 -1.1082 0.8023 -1.4966 -2.3648 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0051 0.0129 -0.0001 0.0001 0.0196 0.0160 -0.0129 -0.0156 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1038 -0.0537 0.0537 -0.0537 0.0519 0.1664 0.0537 0.1664 0.0518 Total spin-spin coupling tensor J (Hz): -0.2902 -0.0783 0.0486 -0.0486 0.2031 0.4757 0.0783 0.4896 0.2030 Diagonalized JT*J matrix: J[2,11](DSO) 0.568 -0.604 2.286 iso= 0.750 J[2,11](PSO) -0.770 0.357 -1.880 iso= -0.764 J[2,11](FC) 0.038 0.038 0.038 iso= 0.038 J[2,11](SD) 0.003 0.021 0.020 iso= 0.015 J[2,11](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[2,11](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6995 -1.5622 -0.4307 1.5622 2.0538 0.0168 0.4307 0.0168 -1.4826 Paramagnetic contribution to J (Hz): 1.5129 1.5526 0.4186 -1.5526 -1.8008 0.1262 -0.4186 0.1262 1.3680 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): -0.0176 -0.0029 0.0068 0.0029 0.0106 0.0016 -0.0068 0.0016 0.0091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0095 0.0001 -0.0001 0.0001 0.0843 -0.1655 -0.0001 -0.1655 -0.0939 Total spin-spin coupling tensor J (Hz): -0.2036 -0.0124 -0.0053 0.0125 0.3391 -0.0210 0.0052 -0.0210 -0.2083 Diagonalized JT*J matrix: J[2,12](DSO) -1.670 -1.476 2.018 iso= -0.376 J[2,12](PSO) 1.487 1.373 -1.779 iso= 0.360 J[2,12](FC) -0.009 -0.009 -0.009 iso= -0.009 J[2,12](SD) -0.017 0.009 0.010 iso= 0.001 J[2,12](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[2,12](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 1.4141 0.4222 0.7068 -1.9755 0.2613 1.8998 1.2476 -1.7555 Paramagnetic contribution to J (Hz): 0.1210 -1.3299 -0.2718 -0.6632 1.8599 -0.2221 -1.7462 -1.1747 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 0.0008 -0.0088 -0.0012 -0.0001 0.0151 -0.0125 -0.0108 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1457 -0.1200 -0.1119 -0.1200 0.0891 0.0435 -0.1119 0.0435 0.0566 Total spin-spin coupling tensor J (Hz): -0.1965 -0.0350 0.0297 -0.0777 -0.1697 0.0978 0.0291 0.1055 -0.1051 Diagonalized JT*J matrix: J[2,14](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[2,14](PSO) 1.117 1.190 1.406 iso= 1.238 J[2,14](FC) -0.143 -0.143 -0.143 iso= -0.143 J[2,14](SD) 0.005 -0.012 0.002 iso= -0.001 J[2,14](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[2,14](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0538 1.5622 0.0168 -1.5622 -1.6995 -0.4307 0.0168 0.4307 -1.4826 Paramagnetic contribution to J (Hz): -1.8008 -1.5526 0.1262 1.5526 1.5129 0.4186 0.1262 -0.4186 1.3680 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0106 0.0029 0.0016 -0.0029 -0.0176 0.0068 0.0016 -0.0068 0.0091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0843 0.0001 -0.1655 0.0001 0.0095 -0.0001 -0.1655 -0.0001 -0.0939 Total spin-spin coupling tensor J (Hz): 0.3391 0.0125 -0.0210 -0.0124 -0.2036 -0.0053 -0.0210 0.0052 -0.2083 Diagonalized JT*J matrix: J[2,15](DSO) -1.670 -1.476 2.018 iso= -0.376 J[2,15](PSO) 1.487 1.373 -1.779 iso= 0.360 J[2,15](FC) -0.009 -0.009 -0.009 iso= -0.009 J[2,15](SD) -0.017 0.009 0.010 iso= 0.001 J[2,15](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[2,15](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 2 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 0.7064 -0.5090 -1.5342 -0.1531 -0.7064 2.7035 1.5342 1.2020 Paramagnetic contribution to J (Hz): -1.1082 -0.7014 0.8023 1.4966 -0.0763 0.7014 -2.3648 -1.4966 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 0.0001 0.0160 0.0129 0.0051 -0.0001 -0.0156 -0.0129 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0519 -0.0537 0.1664 -0.0537 -0.1038 0.0537 0.1664 0.0537 0.0518 Total spin-spin coupling tensor J (Hz): 0.2031 -0.0486 0.4757 -0.0783 -0.2902 0.0486 0.4896 0.0783 0.2030 Diagonalized JT*J matrix: J[2,16](DSO) 0.568 -0.604 2.286 iso= 0.750 J[2,16](PSO) -0.770 0.357 -1.880 iso= -0.764 J[2,16](FC) 0.038 0.038 0.038 iso= 0.038 J[2,16](SD) 0.003 0.021 0.020 iso= 0.015 J[2,16](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[2,16](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 4 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 -6.2243 3.1583 -7.3004 0.7376 -4.0619 -4.0619 3.1583 -8.2889 Paramagnetic contribution to J (Hz): 0.0762 4.0621 -2.8899 5.2115 0.0762 3.7406 3.7406 -2.8899 8.0732 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 -0.4345 0.4407 -0.4479 0.0938 -0.3726 -0.3726 0.4408 0.8369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4773 2.6385 -0.2997 2.6385 1.4767 -0.3021 -0.2997 -0.3021 -2.9539 Total spin-spin coupling tensor J (Hz): -11.5064 0.0418 0.4095 0.1016 -11.5071 -0.9959 -0.9935 0.4071 -16.2240 Diagonalized JT*J matrix: J[3,4](DSO) -5.933 7.480 -8.361 iso= -2.271 J[3,4](PSO) 4.635 -4.545 8.135 iso= 2.742 J[3,4](FC) -13.891 -13.891 -13.891 iso= -13.891 J[3,4](SD) -0.347 0.535 0.836 iso= 0.342 J[3,4](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[3,4](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 6 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0538 0.0168 1.5622 0.0168 -1.4826 0.4307 -1.5622 -0.4307 -1.6995 Paramagnetic contribution to J (Hz): -1.8008 0.1262 -1.5526 0.1262 1.3680 -0.4186 1.5526 0.4186 1.5129 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0106 0.0016 0.0029 0.0016 0.0091 -0.0068 -0.0029 0.0068 -0.0176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0843 -0.1655 0.0001 -0.1655 -0.0939 -0.0001 0.0001 -0.0001 0.0095 Total spin-spin coupling tensor J (Hz): 0.3391 -0.0210 0.0125 -0.0210 -0.2083 0.0052 -0.0124 -0.0053 -0.2036 Diagonalized JT*J matrix: J[3,6](DSO) -1.670 -1.476 2.018 iso= -0.376 J[3,6](PSO) 1.487 1.373 -1.779 iso= 0.360 J[3,6](FC) -0.009 -0.009 -0.009 iso= -0.009 J[3,6](SD) -0.017 0.009 0.010 iso= 0.001 J[3,6](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[3,6](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 0.4222 1.4141 1.8998 -1.7555 1.2476 0.7068 0.2613 -1.9755 Paramagnetic contribution to J (Hz): 0.1210 -0.2718 -1.3299 -1.7462 1.7322 -1.1747 -0.6632 -0.2221 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 -0.0088 0.0008 -0.0125 0.0047 -0.0108 -0.0012 0.0151 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1457 -0.1119 -0.1200 -0.1119 0.0566 0.0435 -0.1200 0.0435 0.0891 Total spin-spin coupling tensor J (Hz): -0.1965 0.0297 -0.0350 0.0291 -0.1051 0.1055 -0.0777 0.0978 -0.1697 Diagonalized JT*J matrix: J[3,7](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[3,7](PSO) 1.117 1.190 1.406 iso= 1.238 J[3,7](FC) -0.143 -0.143 -0.143 iso= -0.143 J[3,7](SD) 0.005 -0.012 0.002 iso= -0.001 J[3,7](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[3,7](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 -0.5090 0.7064 2.7035 1.2020 1.5342 -1.5342 -0.7064 -0.1531 Paramagnetic contribution to J (Hz): -1.1082 0.8023 -0.7014 -2.3648 -1.1082 -1.4966 1.4966 0.7014 -0.0763 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 0.0160 0.0001 -0.0156 0.0196 -0.0129 0.0129 -0.0001 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0519 0.1664 -0.0537 0.1664 0.0518 0.0537 -0.0537 0.0537 -0.1038 Total spin-spin coupling tensor J (Hz): 0.2031 0.4757 -0.0486 0.4896 0.2030 0.0783 -0.0783 0.0486 -0.2902 Diagonalized JT*J matrix: J[3,8](DSO) 0.568 -0.604 2.286 iso= 0.750 J[3,8](PSO) -0.770 0.357 -1.880 iso= -0.764 J[3,8](FC) 0.038 0.038 0.038 iso= 0.038 J[3,8](SD) 0.003 0.021 0.020 iso= 0.015 J[3,8](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[3,8](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 0.2613 0.7068 1.2476 -1.7555 1.8998 1.4141 0.4222 -0.0200 Paramagnetic contribution to J (Hz): 1.8599 -0.2221 -0.6632 -1.1747 1.7322 -1.7462 -1.3299 -0.2718 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 0.0151 -0.0012 -0.0108 0.0047 -0.0125 0.0008 -0.0088 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 0.0435 -0.1200 0.0435 0.0566 -0.1119 -0.1200 -0.1119 -0.1457 Total spin-spin coupling tensor J (Hz): -0.1697 0.0978 -0.0777 0.1055 -0.1051 0.0291 -0.0350 0.0297 -0.1965 Diagonalized JT*J matrix: J[3,10](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[3,10](PSO) 1.117 1.190 1.406 iso= 1.238 J[3,10](FC) -0.143 -0.143 -0.143 iso= -0.143 J[3,10](SD) 0.005 -0.012 0.002 iso= -0.001 J[3,10](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[3,10](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6995 -0.4307 -1.5622 0.4307 -1.4826 0.0168 1.5622 0.0168 2.0538 Paramagnetic contribution to J (Hz): 1.5129 0.4186 1.5526 -0.4186 1.3680 0.1262 -1.5526 0.1262 -1.8008 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): -0.0176 0.0068 -0.0029 -0.0068 0.0091 0.0016 0.0029 0.0016 0.0106 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0095 -0.0001 0.0001 -0.0001 -0.0939 -0.1655 0.0001 -0.1655 0.0843 Total spin-spin coupling tensor J (Hz): -0.2036 -0.0053 -0.0124 0.0052 -0.2083 -0.0210 0.0125 -0.0210 0.3391 Diagonalized JT*J matrix: J[3,11](DSO) -1.670 -1.476 2.018 iso= -0.376 J[3,11](PSO) 1.487 1.373 -1.779 iso= 0.360 J[3,11](FC) -0.009 -0.009 -0.009 iso= -0.009 J[3,11](SD) -0.017 0.009 0.010 iso= 0.001 J[3,11](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[3,11](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1531 -0.7064 -1.5342 1.5342 1.2020 2.7035 0.7064 -0.5090 1.2020 Paramagnetic contribution to J (Hz): -0.0763 0.7014 1.4966 -1.4966 -1.1082 -2.3648 -0.7014 0.8023 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0051 -0.0001 0.0129 -0.0129 0.0196 -0.0156 0.0001 0.0160 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1038 0.0537 -0.0537 0.0537 0.0518 0.1664 -0.0537 0.1664 0.0519 Total spin-spin coupling tensor J (Hz): -0.2902 0.0486 -0.0783 0.0783 0.2030 0.4896 -0.0486 0.4757 0.2031 Diagonalized JT*J matrix: J[3,12](DSO) 0.568 -0.604 2.286 iso= 0.750 J[3,12](PSO) -0.770 0.357 -1.880 iso= -0.764 J[3,12](FC) 0.038 0.038 0.038 iso= 0.038 J[3,12](SD) 0.003 0.021 0.020 iso= 0.015 J[3,12](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[3,12](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0235 -0.2135 1.6391 0.2135 -2.8124 0.2135 1.6391 -0.2135 -1.0235 Paramagnetic contribution to J (Hz): 1.0655 0.2389 -1.5008 -0.2389 2.6900 -0.2389 -1.5008 0.2389 1.0655 Fermi-contact contribution to J (Hz): 2.9736 0.0000 0.0000 0.0000 2.9736 0.0000 0.0000 0.0000 2.9736 Spin-dipolar contribution to J (Hz): 0.0105 -0.0095 -0.0101 0.0095 0.0140 0.0095 -0.0101 -0.0095 0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0115 -0.0001 -0.2258 -0.0001 -0.0230 -0.0001 -0.2258 -0.0001 0.0115 Total spin-spin coupling tensor J (Hz): 3.0376 0.0158 -0.0976 -0.0160 2.8422 -0.0160 -0.0976 0.0158 3.0376 Diagonalized JT*J matrix: J[3,14](DSO) -2.812 0.616 -2.663 iso= -1.620 J[3,14](PSO) 2.690 -0.435 2.566 iso= 1.607 J[3,14](FC) 2.974 2.974 2.974 iso= 2.974 J[3,14](SD) 0.014 0.000 0.021 iso= 0.012 J[3,14](SD/FC) -0.023 -0.214 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[3,14](Total) 2.842 2.940 3.135 iso= 2.972 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 -0.7068 1.8998 -1.4141 -1.9755 -1.2476 0.4222 -0.2613 -1.7555 Paramagnetic contribution to J (Hz): 0.1210 0.6632 -1.7462 1.3299 1.8599 1.1747 -0.2718 0.2221 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 0.0012 -0.0125 -0.0007 -0.0001 0.0108 -0.0088 -0.0151 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1458 0.1199 -0.1118 0.1199 0.0891 -0.0436 -0.1118 -0.0436 0.0567 Total spin-spin coupling tensor J (Hz): -0.1966 0.0776 0.0292 0.0349 -0.1696 -0.1056 0.0298 -0.0979 -0.1051 Diagonalized JT*J matrix: J[3,15](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[3,15](PSO) 1.442 0.726 1.544 iso= 1.238 J[3,15](FC) -0.143 -0.143 -0.143 iso= -0.143 J[3,15](SD) 0.007 -0.013 0.002 iso= -0.001 J[3,15](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[3,15](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 3 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 -0.2613 0.4222 -1.2476 -1.9755 -1.4141 1.8998 -0.7068 -0.0200 Paramagnetic contribution to J (Hz): 1.7322 0.2221 -0.2718 1.1747 1.8599 1.3299 -1.7462 0.6632 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 -0.0151 -0.0088 0.0108 -0.0001 -0.0007 -0.0125 0.0012 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0567 -0.0436 -0.1118 -0.0436 0.0891 0.1199 -0.1118 0.1199 -0.1458 Total spin-spin coupling tensor J (Hz): -0.1051 -0.0979 0.0298 -0.1056 -0.1696 0.0349 0.0292 0.0776 -0.1966 Diagonalized JT*J matrix: J[3,16](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[3,16](PSO) 1.442 0.726 1.544 iso= 1.238 J[3,16](FC) -0.143 -0.143 -0.143 iso= -0.143 J[3,16](SD) 0.007 -0.013 0.002 iso= -0.001 J[3,16](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[3,16](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 6 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 2.7035 1.5342 -0.5090 1.2020 0.7064 -0.7064 -1.5342 -0.1531 Paramagnetic contribution to J (Hz): -1.1082 -2.3648 -1.4966 0.8023 -1.1082 -0.7014 0.7014 1.4966 -0.0763 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 -0.0156 -0.0129 0.0160 0.0196 0.0001 -0.0001 0.0129 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0518 0.1664 0.0537 0.1664 0.0519 -0.0537 0.0537 -0.0537 -0.1038 Total spin-spin coupling tensor J (Hz): 0.2030 0.4896 0.0783 0.4757 0.2031 -0.0486 0.0486 -0.0783 -0.2902 Diagonalized JT*J matrix: J[4,6](DSO) 0.568 -0.604 2.286 iso= 0.750 J[4,6](PSO) -0.770 0.357 -1.880 iso= -0.764 J[4,6](FC) 0.038 0.038 0.038 iso= 0.038 J[4,6](SD) 0.003 0.021 0.020 iso= 0.015 J[4,6](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[4,6](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 1.8998 1.2476 0.4222 -0.0200 1.4141 0.2613 0.7068 -1.9755 Paramagnetic contribution to J (Hz): 1.7322 -1.7462 -1.1747 -0.2718 0.1210 -1.3299 -0.2221 -0.6632 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 -0.0125 -0.0108 -0.0088 -0.0088 0.0008 0.0151 -0.0012 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0566 -0.1119 0.0435 -0.1119 -0.1457 -0.1200 0.0435 -0.1200 0.0891 Total spin-spin coupling tensor J (Hz): -0.1051 0.0291 0.1055 0.0297 -0.1965 -0.0350 0.0978 -0.0777 -0.1697 Diagonalized JT*J matrix: J[4,7](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[4,7](PSO) 1.117 1.190 1.406 iso= 1.238 J[4,7](FC) -0.143 -0.143 -0.143 iso= -0.143 J[4,7](SD) 0.005 -0.012 0.002 iso= -0.001 J[4,7](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[4,7](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4826 0.0168 0.4307 0.0168 2.0538 1.5622 -0.4307 -1.5622 -1.6995 Paramagnetic contribution to J (Hz): 1.3680 0.1262 -0.4186 0.1262 -1.8008 -1.5526 0.4186 1.5526 1.5129 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0091 0.0016 -0.0068 0.0016 0.0106 0.0029 0.0068 -0.0029 -0.0176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0939 -0.1655 -0.0001 -0.1655 0.0843 0.0001 -0.0001 0.0001 0.0095 Total spin-spin coupling tensor J (Hz): -0.2083 -0.0210 0.0052 -0.0210 0.3391 0.0125 -0.0053 -0.0124 -0.2036 Diagonalized JT*J matrix: J[4,8](DSO) -1.670 -1.476 2.018 iso= -0.376 J[4,8](PSO) 1.487 1.373 -1.779 iso= 0.360 J[4,8](FC) -0.009 -0.009 -0.009 iso= -0.009 J[4,8](SD) -0.017 0.009 0.010 iso= 0.001 J[4,8](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[4,8](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8124 0.2135 0.2135 -0.2135 -1.0235 1.6391 -0.2135 1.6391 -1.0235 Paramagnetic contribution to J (Hz): 2.6900 -0.2389 -0.2389 0.2389 1.0655 -1.5008 0.2389 -1.5008 1.0655 Fermi-contact contribution to J (Hz): 2.9736 0.0000 0.0000 0.0000 2.9736 0.0000 0.0000 0.0000 2.9736 Spin-dipolar contribution to J (Hz): 0.0140 0.0095 0.0095 -0.0095 0.0105 -0.0101 -0.0095 -0.0101 0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0230 -0.0001 -0.0001 -0.0001 0.0115 -0.2258 -0.0001 -0.2258 0.0115 Total spin-spin coupling tensor J (Hz): 2.8422 -0.0160 -0.0160 0.0158 3.0376 -0.0976 0.0158 -0.0976 3.0376 Diagonalized JT*J matrix: J[4,10](DSO) -2.812 0.616 -2.663 iso= -1.620 J[4,10](PSO) 2.690 -0.435 2.566 iso= 1.607 J[4,10](FC) 2.974 2.974 2.974 iso= 2.974 J[4,10](SD) 0.014 0.000 0.021 iso= 0.012 J[4,10](SD/FC) -0.023 -0.214 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[4,10](Total) 2.842 2.940 3.135 iso= 2.972 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 -1.2476 -1.4141 -0.2613 -1.7555 0.4222 -0.7068 1.8998 -0.0200 Paramagnetic contribution to J (Hz): 1.8599 1.1747 1.3299 0.2221 1.7322 -0.2718 0.6632 -1.7462 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 0.0108 -0.0007 -0.0151 0.0047 -0.0088 0.0012 -0.0125 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 -0.0436 0.1199 -0.0436 0.0567 -0.1118 0.1199 -0.1118 -0.1458 Total spin-spin coupling tensor J (Hz): -0.1696 -0.1056 0.0349 -0.0979 -0.1051 0.0298 0.0776 0.0292 -0.1966 Diagonalized JT*J matrix: J[4,11](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[4,11](PSO) 1.442 0.726 1.544 iso= 1.238 J[4,11](FC) -0.143 -0.143 -0.143 iso= -0.143 J[4,11](SD) 0.007 -0.013 0.002 iso= -0.001 J[4,11](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[4,11](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 -1.4141 -1.2476 -0.7068 -0.0200 1.8998 -0.2613 0.4222 -1.7555 Paramagnetic contribution to J (Hz): 1.8599 1.3299 1.1747 0.6632 0.1210 -1.7462 0.2221 -0.2718 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 -0.0007 0.0108 0.0012 -0.0088 -0.0125 -0.0151 -0.0088 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 0.1199 -0.0436 0.1199 -0.1458 -0.1118 -0.0436 -0.1118 0.0567 Total spin-spin coupling tensor J (Hz): -0.1696 0.0349 -0.1056 0.0776 -0.1966 0.0292 -0.0979 0.0298 -0.1051 Diagonalized JT*J matrix: J[4,12](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[4,12](PSO) 1.442 0.726 1.544 iso= 1.238 J[4,12](FC) -0.143 -0.143 -0.143 iso= -0.143 J[4,12](SD) 0.007 -0.013 0.002 iso= -0.001 J[4,12](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[4,12](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 1.2476 1.8998 0.2613 -1.9755 0.7068 0.4222 1.4141 -0.0200 Paramagnetic contribution to J (Hz): 1.7322 -1.1747 -1.7462 -0.2221 1.8599 -0.6632 -0.2718 -1.3299 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 -0.0108 -0.0125 0.0151 -0.0001 -0.0012 -0.0088 0.0008 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0566 0.0435 -0.1119 0.0435 0.0891 -0.1200 -0.1119 -0.1200 -0.1457 Total spin-spin coupling tensor J (Hz): -0.1051 0.1055 0.0291 0.0978 -0.1697 -0.0777 0.0297 -0.0350 -0.1965 Diagonalized JT*J matrix: J[4,14](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[4,14](PSO) 1.117 1.190 1.406 iso= 1.238 J[4,14](FC) -0.143 -0.143 -0.143 iso= -0.143 J[4,14](SD) 0.005 -0.012 0.002 iso= -0.001 J[4,14](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[4,14](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 1.5342 2.7035 -0.7064 -0.1531 -1.5342 -0.5090 0.7064 1.2020 Paramagnetic contribution to J (Hz): -1.1082 -1.4966 -2.3648 0.7014 -0.0763 1.4966 0.8023 -0.7014 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 -0.0129 -0.0156 -0.0001 0.0051 0.0129 0.0160 0.0001 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0518 0.0537 0.1664 0.0537 -0.1038 -0.0537 0.1664 -0.0537 0.0519 Total spin-spin coupling tensor J (Hz): 0.2030 0.0783 0.4896 0.0486 -0.2902 -0.0783 0.4757 -0.0486 0.2031 Diagonalized JT*J matrix: J[4,15](DSO) 0.568 -0.604 2.286 iso= 0.750 J[4,15](PSO) -0.770 0.357 -1.880 iso= -0.764 J[4,15](FC) 0.038 0.038 0.038 iso= 0.038 J[4,15](SD) 0.003 0.021 0.020 iso= 0.015 J[4,15](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[4,15](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 4 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4826 0.4307 0.0168 -0.4307 -1.6995 -1.5622 0.0168 1.5622 2.0538 Paramagnetic contribution to J (Hz): 1.3680 -0.4186 0.1262 0.4186 1.5129 1.5526 0.1262 -1.5526 -1.8008 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0091 -0.0068 0.0016 0.0068 -0.0176 -0.0029 0.0016 0.0029 0.0106 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0939 -0.0001 -0.1655 -0.0001 0.0095 0.0001 -0.1655 0.0001 0.0843 Total spin-spin coupling tensor J (Hz): -0.2083 0.0052 -0.0210 -0.0053 -0.2036 -0.0124 -0.0210 0.0125 0.3391 Diagonalized JT*J matrix: J[4,16](DSO) -1.670 -1.476 2.018 iso= -0.376 J[4,16](PSO) 1.487 1.373 -1.779 iso= 0.360 J[4,16](FC) -0.009 -0.009 -0.009 iso= -0.009 J[4,16](SD) -0.017 0.009 0.010 iso= 0.001 J[4,16](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[4,16](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.2889 3.1583 4.0619 -4.0619 0.7376 7.3004 -3.1583 6.2243 0.7376 Paramagnetic contribution to J (Hz): 8.0732 -2.8899 -3.7406 3.7406 0.0762 -5.2115 2.8899 -4.0621 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.8369 0.4407 0.3726 -0.3726 0.0938 0.4479 -0.4408 0.4345 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.9539 -0.2997 0.3021 -0.2997 1.4773 -2.6385 0.3021 -2.6385 1.4767 Total spin-spin coupling tensor J (Hz): -16.2241 0.4095 0.9959 -0.9935 -11.5065 -0.1016 -0.4071 -0.0418 -11.5071 Diagonalized JT*J matrix: J[6,7](DSO) -5.933 7.479 -8.360 iso= -2.271 J[6,7](PSO) 4.635 -4.544 8.134 iso= 2.742 J[6,7](FC) -13.891 -13.891 -13.891 iso= -13.891 J[6,7](SD) -0.347 0.535 0.836 iso= 0.342 J[6,7](SD/FC) 4.136 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[6,7](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 -6.2243 -3.1583 -7.3004 0.7376 4.0619 4.0619 -3.1583 -8.2889 Paramagnetic contribution to J (Hz): 0.0762 4.0621 2.8899 5.2115 0.0762 -3.7406 -3.7406 2.8899 8.0732 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 -0.4345 -0.4408 -0.4479 0.0938 0.3726 0.3726 -0.4407 0.8369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4767 2.6385 0.3021 2.6385 1.4773 0.2997 0.3021 0.2997 -2.9539 Total spin-spin coupling tensor J (Hz): -11.5071 0.0418 -0.4071 0.1016 -11.5065 0.9935 0.9959 -0.4095 -16.2241 Diagonalized JT*J matrix: J[6,8](DSO) -5.933 7.479 -8.360 iso= -2.271 J[6,8](PSO) 4.635 -4.544 8.134 iso= 2.742 J[6,8](FC) -13.891 -13.891 -13.891 iso= -13.891 J[6,8](SD) -0.347 0.535 0.836 iso= 0.342 J[6,8](SD/FC) 4.136 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[6,8](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 -0.2613 -0.4222 -1.2476 -1.9755 1.4141 -1.8998 0.7068 -0.0200 Paramagnetic contribution to J (Hz): 1.7322 0.2221 0.2718 1.1747 1.8599 -1.3299 1.7462 -0.6632 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 -0.0151 0.0088 0.0108 -0.0001 0.0008 0.0125 -0.0012 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0566 -0.0435 0.1119 -0.0435 0.0891 -0.1200 0.1119 -0.1200 -0.1457 Total spin-spin coupling tensor J (Hz): -0.1051 -0.0978 -0.0297 -0.1055 -0.1697 -0.0350 -0.0291 -0.0777 -0.1965 Diagonalized JT*J matrix: J[6,10](DSO) -1.488 -0.622 -1.642 iso= -1.250 J[6,10](PSO) 1.445 0.725 1.544 iso= 1.238 J[6,10](FC) -0.143 -0.143 -0.143 iso= -0.143 J[6,10](SD) 0.007 -0.013 0.002 iso= -0.001 J[6,10](SD/FC) 0.149 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[6,10](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0235 -0.2135 -1.6391 0.2135 -2.8124 -0.2135 -1.6391 0.2135 -1.0235 Paramagnetic contribution to J (Hz): 1.0655 0.2389 1.5008 -0.2389 2.6900 0.2389 1.5008 -0.2389 1.0655 Fermi-contact contribution to J (Hz): 2.9736 0.0000 0.0000 0.0000 2.9736 0.0000 0.0000 0.0000 2.9736 Spin-dipolar contribution to J (Hz): 0.0105 -0.0095 0.0101 0.0095 0.0140 -0.0095 0.0101 0.0095 0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0115 0.0001 0.2258 0.0001 -0.0230 -0.0001 0.2258 -0.0001 0.0115 Total spin-spin coupling tensor J (Hz): 3.0376 0.0160 0.0976 -0.0158 2.8422 0.0158 0.0976 -0.0160 3.0376 Diagonalized JT*J matrix: J[6,11](DSO) -2.812 0.616 -2.663 iso= -1.620 J[6,11](PSO) 2.690 -0.435 2.566 iso= 1.607 J[6,11](FC) 2.974 2.974 2.974 iso= 2.974 J[6,11](SD) 0.014 0.000 0.021 iso= 0.012 J[6,11](SD/FC) -0.023 -0.214 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[6,11](Total) 2.842 2.940 3.135 iso= 2.972 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 -0.7068 -1.8998 -1.4141 -1.9755 1.2476 -0.4222 0.2613 -1.7555 Paramagnetic contribution to J (Hz): 0.1210 0.6632 1.7462 1.3299 1.8599 -1.1747 0.2718 -0.2221 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 0.0012 0.0125 -0.0008 -0.0001 -0.0108 0.0088 0.0151 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1457 0.1200 0.1119 0.1200 0.0891 0.0435 0.1119 0.0435 0.0566 Total spin-spin coupling tensor J (Hz): -0.1965 0.0777 -0.0291 0.0350 -0.1697 0.1055 -0.0297 0.0978 -0.1051 Diagonalized JT*J matrix: J[6,12](DSO) -1.488 -0.622 -1.642 iso= -1.250 J[6,12](PSO) 1.445 0.725 1.544 iso= 1.238 J[6,12](FC) -0.143 -0.143 -0.143 iso= -0.143 J[6,12](SD) 0.007 -0.013 0.002 iso= -0.001 J[6,12](SD/FC) 0.149 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[6,12](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6995 -0.4307 1.5622 0.4307 -1.4826 -0.0168 -1.5622 -0.0168 2.0538 Paramagnetic contribution to J (Hz): 1.5129 0.4186 -1.5526 -0.4186 1.3680 -0.1262 1.5526 -0.1262 -1.8008 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): -0.0176 0.0068 0.0029 -0.0068 0.0091 -0.0016 -0.0029 -0.0016 0.0106 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0095 0.0001 0.0001 0.0001 -0.0939 0.1655 0.0001 0.1655 0.0843 Total spin-spin coupling tensor J (Hz): -0.2036 -0.0052 0.0125 0.0053 -0.2083 0.0210 -0.0124 0.0210 0.3391 Diagonalized JT*J matrix: J[6,14](DSO) -1.670 -1.476 2.018 iso= -0.376 J[6,14](PSO) 1.487 1.373 -1.780 iso= 0.360 J[6,14](FC) -0.009 -0.009 -0.009 iso= -0.009 J[6,14](SD) -0.017 0.009 0.010 iso= 0.001 J[6,14](SD/FC) 0.011 -0.107 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[6,14](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1531 -0.7064 1.5342 1.5342 1.2020 -2.7035 -0.7064 0.5090 1.2020 Paramagnetic contribution to J (Hz): -0.0763 0.7014 -1.4966 -1.4966 -1.1082 2.3648 0.7014 -0.8023 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0051 -0.0001 -0.0129 -0.0129 0.0196 0.0156 -0.0001 -0.0160 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1038 0.0537 0.0537 0.0537 0.0519 -0.1664 0.0537 -0.1664 0.0518 Total spin-spin coupling tensor J (Hz): -0.2902 0.0486 0.0783 0.0783 0.2031 -0.4896 0.0486 -0.4757 0.2030 Diagonalized JT*J matrix: J[6,15](DSO) 0.568 -0.604 2.286 iso= 0.750 J[6,15](PSO) -0.770 0.357 -1.880 iso= -0.764 J[6,15](FC) 0.038 0.038 0.038 iso= 0.038 J[6,15](SD) 0.003 0.021 0.020 iso= 0.015 J[6,15](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[6,15](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 0.2613 -0.7068 1.2476 -1.7555 -1.8998 -1.4141 -0.4222 -0.0200 Paramagnetic contribution to J (Hz): 1.8599 -0.2221 0.6632 -1.1747 1.7322 1.7462 1.3299 0.2718 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 0.0151 0.0012 -0.0108 0.0047 0.0125 -0.0007 0.0088 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 0.0436 0.1199 0.0436 0.0567 0.1118 0.1199 0.1118 -0.1458 Total spin-spin coupling tensor J (Hz): -0.1696 0.0979 0.0776 0.1056 -0.1051 -0.0292 0.0349 -0.0298 -0.1966 Diagonalized JT*J matrix: J[6,16](DSO) -1.116 -1.142 -1.493 iso= -1.250 J[6,16](PSO) 1.114 1.192 1.407 iso= 1.238 J[6,16](FC) -0.143 -0.143 -0.143 iso= -0.143 J[6,16](SD) 0.005 -0.012 0.002 iso= -0.001 J[6,16](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[6,16](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 3.1583 6.2243 -4.0619 -8.2889 -3.1583 7.3004 4.0619 0.7376 Paramagnetic contribution to J (Hz): 0.0762 -2.8899 -4.0621 3.7406 8.0732 2.8899 -5.2115 -3.7406 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 0.4407 0.4345 -0.3726 0.8369 -0.4408 0.4479 0.3726 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4773 -0.2997 -2.6385 -0.2997 -2.9539 0.3021 -2.6385 0.3021 1.4767 Total spin-spin coupling tensor J (Hz): -11.5065 0.4095 -0.0418 -0.9935 -16.2241 -0.4071 -0.1016 0.9959 -11.5071 Diagonalized JT*J matrix: J[7,8](DSO) -5.933 7.480 -8.361 iso= -2.271 J[7,8](PSO) 4.635 -4.545 8.135 iso= 2.742 J[7,8](FC) -13.891 -13.891 -13.891 iso= -13.891 J[7,8](SD) -0.347 0.535 0.836 iso= 0.342 J[7,8](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[7,8](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 0.7064 0.5090 -1.5342 -0.1531 0.7064 -2.7035 -1.5342 1.2020 Paramagnetic contribution to J (Hz): -1.1082 -0.7014 -0.8023 1.4966 -0.0763 -0.7014 2.3648 1.4966 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 0.0001 -0.0160 0.0129 0.0051 0.0001 0.0156 0.0129 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0519 -0.0537 -0.1664 -0.0537 -0.1038 -0.0537 -0.1664 -0.0537 0.0518 Total spin-spin coupling tensor J (Hz): 0.2031 -0.0486 -0.4757 -0.0783 -0.2902 -0.0486 -0.4896 -0.0783 0.2030 Diagonalized JT*J matrix: J[7,10](DSO) 0.568 -0.604 2.286 iso= 0.750 J[7,10](PSO) -0.770 0.357 -1.880 iso= -0.764 J[7,10](FC) 0.038 0.038 0.038 iso= 0.038 J[7,10](SD) 0.003 0.021 0.020 iso= 0.015 J[7,10](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[7,10](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 1.4141 -0.4222 0.7068 -1.9755 -0.2613 -1.8998 -1.2476 -1.7555 Paramagnetic contribution to J (Hz): 0.1210 -1.3299 0.2718 -0.6632 1.8599 0.2221 1.7462 1.1747 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 0.0008 0.0088 -0.0012 -0.0001 -0.0151 0.0125 0.0108 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1457 -0.1200 0.1119 -0.1200 0.0891 -0.0435 0.1119 -0.0435 0.0566 Total spin-spin coupling tensor J (Hz): -0.1965 -0.0350 -0.0297 -0.0777 -0.1697 -0.0978 -0.0291 -0.1055 -0.1051 Diagonalized JT*J matrix: J[7,11](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[7,11](PSO) 1.117 1.190 1.406 iso= 1.238 J[7,11](FC) -0.143 -0.143 -0.143 iso= -0.143 J[7,11](SD) 0.005 -0.012 0.002 iso= -0.001 J[7,11](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[7,11](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0538 1.5622 -0.0168 -1.5622 -1.6995 0.4307 -0.0168 -0.4307 -1.4826 Paramagnetic contribution to J (Hz): -1.8008 -1.5526 -0.1262 1.5526 1.5129 -0.4186 -0.1262 0.4186 1.3680 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0106 0.0029 -0.0016 -0.0029 -0.0176 -0.0068 -0.0016 0.0068 0.0091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0843 0.0001 0.1655 0.0001 0.0095 0.0001 0.1655 0.0001 -0.0939 Total spin-spin coupling tensor J (Hz): 0.3391 0.0125 0.0210 -0.0124 -0.2036 0.0053 0.0210 -0.0052 -0.2083 Diagonalized JT*J matrix: J[7,12](DSO) -1.670 -1.476 2.018 iso= -0.376 J[7,12](PSO) 1.487 1.373 -1.779 iso= 0.360 J[7,12](FC) -0.009 -0.009 -0.009 iso= -0.009 J[7,12](SD) -0.017 0.009 0.010 iso= 0.001 J[7,12](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[7,12](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1531 -1.5342 0.7064 0.7064 1.2020 0.5090 -1.5342 -2.7035 1.2020 Paramagnetic contribution to J (Hz): -0.0763 1.4966 -0.7014 -0.7014 -1.1082 -0.8023 1.4966 2.3648 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0051 0.0129 0.0001 0.0001 0.0196 -0.0160 0.0129 0.0156 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1038 -0.0537 -0.0537 -0.0537 0.0519 -0.1664 -0.0537 -0.1664 0.0518 Total spin-spin coupling tensor J (Hz): -0.2902 -0.0783 -0.0486 -0.0486 0.2031 -0.4757 -0.0783 -0.4896 0.2030 Diagonalized JT*J matrix: J[7,14](DSO) 0.568 -0.604 2.286 iso= 0.750 J[7,14](PSO) -0.770 0.357 -1.880 iso= -0.764 J[7,14](FC) 0.038 0.038 0.038 iso= 0.038 J[7,14](SD) 0.003 0.021 0.020 iso= 0.015 J[7,14](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[7,14](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6995 -1.5622 0.4307 1.5622 2.0538 -0.0168 -0.4307 -0.0168 -1.4826 Paramagnetic contribution to J (Hz): 1.5129 1.5526 -0.4186 -1.5526 -1.8008 -0.1262 0.4186 -0.1262 1.3680 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): -0.0176 -0.0029 -0.0068 0.0029 0.0106 -0.0016 0.0068 -0.0016 0.0091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0095 0.0001 0.0001 0.0001 0.0843 0.1655 0.0001 0.1655 -0.0939 Total spin-spin coupling tensor J (Hz): -0.2036 -0.0124 0.0053 0.0125 0.3391 0.0210 -0.0052 0.0210 -0.2083 Diagonalized JT*J matrix: J[7,15](DSO) -1.670 -1.476 2.018 iso= -0.376 J[7,15](PSO) 1.487 1.373 -1.779 iso= 0.360 J[7,15](FC) -0.009 -0.009 -0.009 iso= -0.009 J[7,15](SD) -0.017 0.009 0.010 iso= 0.001 J[7,15](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[7,15](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 0.7068 -0.2613 1.4141 -0.0200 -0.4222 -1.2476 -1.8998 -1.7555 Paramagnetic contribution to J (Hz): 1.8599 -0.6632 0.2221 -1.3299 0.1210 0.2718 1.1747 1.7462 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 -0.0012 -0.0151 0.0008 -0.0088 0.0088 0.0108 0.0125 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 -0.1200 -0.0435 -0.1200 -0.1457 0.1119 -0.0435 0.1119 0.0566 Total spin-spin coupling tensor J (Hz): -0.1697 -0.0777 -0.0978 -0.0350 -0.1965 -0.0297 -0.1055 -0.0291 -0.1051 Diagonalized JT*J matrix: J[7,16](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[7,16](PSO) 1.117 1.190 1.406 iso= 1.238 J[7,16](FC) -0.143 -0.143 -0.143 iso= -0.143 J[7,16](SD) 0.005 -0.012 0.002 iso= -0.001 J[7,16](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[7,16](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4826 0.4307 -0.0168 -0.4307 -1.6995 1.5622 -0.0168 -1.5622 2.0538 Paramagnetic contribution to J (Hz): 1.3680 -0.4186 -0.1262 0.4186 1.5129 -1.5526 -0.1262 1.5526 -1.8008 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0091 -0.0068 -0.0016 0.0068 -0.0176 0.0029 -0.0016 -0.0029 0.0106 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0939 -0.0001 0.1655 -0.0001 0.0095 -0.0001 0.1655 -0.0001 0.0843 Total spin-spin coupling tensor J (Hz): -0.2083 0.0052 0.0210 -0.0053 -0.2036 0.0124 0.0210 -0.0125 0.3391 Diagonalized JT*J matrix: J[8,10](DSO) -1.670 -1.476 2.018 iso= -0.376 J[8,10](PSO) 1.487 1.373 -1.779 iso= 0.360 J[8,10](FC) -0.009 -0.009 -0.009 iso= -0.009 J[8,10](SD) -0.017 0.009 0.010 iso= 0.001 J[8,10](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 1.2476 -1.8998 0.2613 -1.9755 -0.7068 -0.4222 -1.4141 -0.0200 Paramagnetic contribution to J (Hz): 1.7322 -1.1747 1.7462 -0.2221 1.8599 0.6632 0.2718 1.3299 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 -0.0108 0.0125 0.0151 -0.0001 0.0012 0.0088 -0.0008 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0566 0.0435 0.1119 0.0435 0.0891 0.1200 0.1119 0.1200 -0.1457 Total spin-spin coupling tensor J (Hz): -0.1051 0.1055 -0.0291 0.0978 -0.1697 0.0777 -0.0297 0.0350 -0.1965 Diagonalized JT*J matrix: J[8,11](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[8,11](PSO) 1.117 1.190 1.406 iso= 1.238 J[8,11](FC) -0.143 -0.143 -0.143 iso= -0.143 J[8,11](SD) 0.005 -0.012 0.002 iso= -0.001 J[8,11](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[8,11](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 1.5342 -2.7035 -0.7064 -0.1531 1.5342 0.5090 -0.7064 1.2020 Paramagnetic contribution to J (Hz): -1.1082 -1.4966 2.3648 0.7014 -0.0763 -1.4966 -0.8023 0.7014 -1.1082 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 -0.0129 0.0156 -0.0001 0.0051 -0.0129 -0.0160 -0.0001 0.0196 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0518 0.0537 -0.1664 0.0537 -0.1038 0.0537 -0.1664 0.0537 0.0519 Total spin-spin coupling tensor J (Hz): 0.2030 0.0783 -0.4896 0.0486 -0.2902 0.0783 -0.4757 0.0486 0.2031 Diagonalized JT*J matrix: J[8,12](DSO) 0.568 -0.604 2.286 iso= 0.750 J[8,12](PSO) -0.770 0.357 -1.880 iso= -0.764 J[8,12](FC) 0.038 0.038 0.038 iso= 0.038 J[8,12](SD) 0.003 0.021 0.020 iso= 0.015 J[8,12](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[8,12](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 -1.2476 1.4141 -0.2613 -1.7555 -0.4222 0.7068 -1.8998 -0.0200 Paramagnetic contribution to J (Hz): 1.8599 1.1747 -1.3299 0.2221 1.7322 0.2718 -0.6632 1.7462 0.1210 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 0.0108 0.0007 -0.0151 0.0047 0.0088 -0.0012 0.0125 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 -0.0436 -0.1199 -0.0436 0.0567 0.1118 -0.1199 0.1118 -0.1458 Total spin-spin coupling tensor J (Hz): -0.1696 -0.1056 -0.0349 -0.0979 -0.1051 -0.0298 -0.0776 -0.0292 -0.1966 Diagonalized JT*J matrix: J[8,14](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[8,14](PSO) 1.442 0.726 1.544 iso= 1.238 J[8,14](FC) -0.143 -0.143 -0.143 iso= -0.143 J[8,14](SD) 0.007 -0.013 0.002 iso= -0.001 J[8,14](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[8,14](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9755 -1.4141 1.2476 -0.7068 -0.0200 -1.8998 0.2613 -0.4222 -1.7555 Paramagnetic contribution to J (Hz): 1.8599 1.3299 -1.1747 0.6632 0.1210 1.7462 -0.2221 0.2718 1.7322 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0001 -0.0007 -0.0108 0.0012 -0.0088 0.0125 0.0151 0.0088 0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0891 0.1199 0.0436 0.1199 -0.1458 0.1118 0.0436 0.1118 0.0567 Total spin-spin coupling tensor J (Hz): -0.1696 0.0349 0.1056 0.0776 -0.1966 -0.0292 0.0979 -0.0298 -0.1051 Diagonalized JT*J matrix: J[8,15](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[8,15](PSO) 1.442 0.726 1.544 iso= 1.238 J[8,15](FC) -0.143 -0.143 -0.143 iso= -0.143 J[8,15](SD) 0.007 -0.013 0.002 iso= -0.001 J[8,15](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[8,15](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8124 0.2135 -0.2135 -0.2135 -1.0235 -1.6391 0.2135 -1.6391 -1.0235 Paramagnetic contribution to J (Hz): 2.6900 -0.2389 0.2389 0.2389 1.0655 1.5008 -0.2389 1.5008 1.0655 Fermi-contact contribution to J (Hz): 2.9736 0.0000 0.0000 0.0000 2.9736 0.0000 0.0000 0.0000 2.9736 Spin-dipolar contribution to J (Hz): 0.0140 0.0095 -0.0095 -0.0095 0.0105 0.0101 0.0095 0.0101 0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0230 -0.0001 0.0001 -0.0001 0.0115 0.2258 0.0001 0.2258 0.0115 Total spin-spin coupling tensor J (Hz): 2.8422 -0.0160 0.0160 0.0158 3.0376 0.0976 -0.0158 0.0976 3.0376 Diagonalized JT*J matrix: J[8,16](DSO) -2.812 0.616 -2.663 iso= -1.620 J[8,16](PSO) 2.690 -0.435 2.566 iso= 1.607 J[8,16](FC) 2.974 2.974 2.974 iso= 2.974 J[8,16](SD) 0.014 0.000 0.021 iso= 0.012 J[8,16](SD/FC) -0.023 -0.214 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[8,16](Total) 2.842 2.940 3.135 iso= 2.972 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 7.3004 4.0619 6.2243 0.7376 3.1583 -3.1583 -4.0619 -8.2889 Paramagnetic contribution to J (Hz): 0.0762 -5.2115 -3.7406 -4.0621 0.0762 -2.8899 2.8899 3.7406 8.0732 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 0.4479 0.3726 0.4345 0.0938 0.4407 -0.4408 -0.3726 0.8369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4767 -2.6385 0.3021 -2.6385 1.4773 -0.2997 0.3021 -0.2997 -2.9539 Total spin-spin coupling tensor J (Hz): -11.5071 -0.1016 0.9959 -0.0418 -11.5065 0.4095 -0.4071 -0.9935 -16.2241 Diagonalized JT*J matrix: J[10,11](DSO) -5.933 7.480 -8.361 iso= -2.271 J[10,11](PSO) 4.635 -4.545 8.135 iso= 2.742 J[10,11](FC) -13.891 -13.891 -13.891 iso= -13.891 J[10,11](SD) -0.347 0.535 0.836 iso= 0.342 J[10,11](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 4.0619 7.3004 -3.1583 -8.2889 -4.0619 6.2243 3.1583 0.7376 Paramagnetic contribution to J (Hz): 0.0762 -3.7406 -5.2115 2.8899 8.0732 3.7406 -4.0621 -2.8899 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 0.3726 0.4479 -0.4408 0.8369 -0.3726 0.4345 0.4407 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4767 0.3021 -2.6385 0.3021 -2.9539 -0.2997 -2.6385 -0.2997 1.4773 Total spin-spin coupling tensor J (Hz): -11.5071 0.9959 -0.1016 -0.4071 -16.2241 -0.9935 -0.0418 0.4095 -11.5065 Diagonalized JT*J matrix: J[10,12](DSO) -5.933 7.480 -8.361 iso= -2.271 J[10,12](PSO) 4.635 -4.545 8.135 iso= 2.742 J[10,12](FC) -13.891 -13.891 -13.891 iso= -13.891 J[10,12](SD) -0.347 0.535 0.836 iso= 0.342 J[10,12](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 -2.7035 -1.5342 0.5090 1.2020 0.7064 0.7064 -1.5342 -0.1531 Paramagnetic contribution to J (Hz): -1.1082 2.3648 1.4966 -0.8023 -1.1082 -0.7014 -0.7014 1.4966 -0.0763 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 0.0156 0.0129 -0.0160 0.0196 0.0001 0.0001 0.0129 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0518 -0.1664 -0.0537 -0.1664 0.0519 -0.0537 -0.0537 -0.0537 -0.1038 Total spin-spin coupling tensor J (Hz): 0.2030 -0.4896 -0.0783 -0.4757 0.2031 -0.0486 -0.0486 -0.0783 -0.2902 Diagonalized JT*J matrix: J[10,14](DSO) 0.568 -0.604 2.286 iso= 0.750 J[10,14](PSO) -0.770 0.357 -1.880 iso= -0.764 J[10,14](FC) 0.038 0.038 0.038 iso= 0.038 J[10,14](SD) 0.003 0.021 0.020 iso= 0.015 J[10,14](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 -1.8998 -1.2476 -0.4222 -0.0200 1.4141 -0.2613 0.7068 -1.9755 Paramagnetic contribution to J (Hz): 1.7322 1.7462 1.1747 0.2718 0.1210 -1.3299 0.2221 -0.6632 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 0.0125 0.0108 0.0088 -0.0088 0.0008 -0.0151 -0.0012 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0566 0.1119 -0.0435 0.1119 -0.1457 -0.1200 -0.0435 -0.1200 0.0891 Total spin-spin coupling tensor J (Hz): -0.1051 -0.0291 -0.1055 -0.0297 -0.1965 -0.0350 -0.0978 -0.0777 -0.1697 Diagonalized JT*J matrix: J[10,15](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[10,15](PSO) 1.117 1.190 1.406 iso= 1.238 J[10,15](FC) -0.143 -0.143 -0.143 iso= -0.143 J[10,15](SD) 0.005 -0.012 0.002 iso= -0.001 J[10,15](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4826 -0.0168 -0.4307 -0.0168 2.0538 1.5622 0.4307 -1.5622 -1.6995 Paramagnetic contribution to J (Hz): 1.3680 -0.1262 0.4186 -0.1262 -1.8008 -1.5526 -0.4186 1.5526 1.5129 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0091 -0.0016 0.0068 -0.0016 0.0106 0.0029 -0.0068 -0.0029 -0.0176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0939 0.1655 0.0001 0.1655 0.0843 0.0001 0.0001 0.0001 0.0095 Total spin-spin coupling tensor J (Hz): -0.2083 0.0210 -0.0052 0.0210 0.3391 0.0125 0.0053 -0.0124 -0.2036 Diagonalized JT*J matrix: J[10,16](DSO) -1.670 -1.476 2.018 iso= -0.376 J[10,16](PSO) 1.487 1.373 -1.779 iso= 0.360 J[10,16](FC) -0.009 -0.009 -0.009 iso= -0.009 J[10,16](SD) -0.017 0.009 0.010 iso= 0.001 J[10,16](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[10,16](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.2889 -3.1583 4.0619 4.0619 0.7376 -7.3004 -3.1583 -6.2243 0.7376 Paramagnetic contribution to J (Hz): 8.0732 2.8899 -3.7406 -3.7406 0.0762 5.2115 2.8899 4.0621 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.8369 -0.4408 0.3726 0.3726 0.0938 -0.4479 -0.4407 -0.4345 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.9539 0.3021 0.2997 0.3021 1.4767 2.6385 0.2997 2.6385 1.4773 Total spin-spin coupling tensor J (Hz): -16.2241 -0.4071 0.9935 0.9959 -11.5071 0.1016 -0.4095 0.0418 -11.5065 Diagonalized JT*J matrix: J[11,12](DSO) -5.933 7.480 -8.361 iso= -2.271 J[11,12](PSO) 4.635 -4.545 8.135 iso= 2.742 J[11,12](FC) -13.891 -13.891 -13.891 iso= -13.891 J[11,12](SD) -0.347 0.535 0.836 iso= 0.342 J[11,12](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0538 -0.0168 -1.5622 -0.0168 -1.4826 0.4307 1.5622 -0.4307 -1.6995 Paramagnetic contribution to J (Hz): -1.8008 -0.1262 1.5526 -0.1262 1.3680 -0.4186 -1.5526 0.4186 1.5129 Fermi-contact contribution to J (Hz): -0.0089 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 -0.0089 Spin-dipolar contribution to J (Hz): 0.0106 -0.0016 -0.0029 -0.0016 0.0091 -0.0068 0.0029 0.0068 -0.0176 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0843 0.1655 -0.0001 0.1655 -0.0939 -0.0001 -0.0001 -0.0001 0.0095 Total spin-spin coupling tensor J (Hz): 0.3391 0.0210 -0.0125 0.0210 -0.2083 0.0052 0.0124 -0.0053 -0.2036 Diagonalized JT*J matrix: J[11,14](DSO) -1.670 -1.476 2.018 iso= -0.376 J[11,14](PSO) 1.487 1.373 -1.779 iso= 0.360 J[11,14](FC) -0.009 -0.009 -0.009 iso= -0.009 J[11,14](SD) -0.017 0.009 0.010 iso= 0.001 J[11,14](SD/FC) 0.010 -0.106 0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) -0.199 -0.209 0.336 iso= -0.024 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 -0.4222 -1.4141 -1.8998 -1.7555 1.2476 -0.7068 0.2613 -1.9755 Paramagnetic contribution to J (Hz): 0.1210 0.2718 1.3299 1.7462 1.7322 -1.1747 0.6632 -0.2221 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 0.0088 -0.0008 0.0125 0.0047 -0.0108 0.0012 0.0151 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1457 0.1119 0.1200 0.1119 0.0566 0.0435 0.1200 0.0435 0.0891 Total spin-spin coupling tensor J (Hz): -0.1965 -0.0297 0.0350 -0.0291 -0.1051 0.1055 0.0777 0.0978 -0.1697 Diagonalized JT*J matrix: J[11,15](DSO) -1.118 -1.141 -1.492 iso= -1.250 J[11,15](PSO) 1.117 1.190 1.406 iso= 1.238 J[11,15](FC) -0.143 -0.143 -0.143 iso= -0.143 J[11,15](SD) 0.005 -0.012 0.002 iso= -0.001 J[11,15](SD/FC) 0.109 -0.048 -0.061 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2020 0.5090 -0.7064 -2.7035 1.2020 1.5342 1.5342 -0.7064 -0.1531 Paramagnetic contribution to J (Hz): -1.1082 -0.8023 0.7014 2.3648 -1.1082 -1.4966 -1.4966 0.7014 -0.0763 Fermi-contact contribution to J (Hz): 0.0378 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0378 Spin-dipolar contribution to J (Hz): 0.0196 -0.0160 -0.0001 0.0156 0.0196 -0.0129 -0.0129 -0.0001 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0519 -0.1664 0.0537 -0.1664 0.0518 0.0537 0.0537 0.0537 -0.1038 Total spin-spin coupling tensor J (Hz): 0.2031 -0.4757 0.0486 -0.4896 0.2030 0.0783 0.0783 0.0486 -0.2902 Diagonalized JT*J matrix: J[11,16](DSO) 0.568 -0.604 2.286 iso= 0.750 J[11,16](PSO) -0.770 0.357 -1.880 iso= -0.764 J[11,16](FC) 0.038 0.038 0.038 iso= 0.038 J[11,16](SD) 0.003 0.021 0.020 iso= 0.015 J[11,16](SD/FC) -0.034 -0.183 0.217 iso= 0.000 --------------- --------------- --------------- --------------- J[11,16](Total) -0.195 -0.370 0.681 iso= 0.039 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0200 -1.8998 0.7068 -0.4222 -1.7555 -0.2613 1.4141 -1.2476 -1.9755 Paramagnetic contribution to J (Hz): 0.1210 1.7462 -0.6632 0.2718 1.7322 0.2221 -1.3299 1.1747 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): -0.0088 0.0125 -0.0012 0.0088 0.0047 -0.0151 0.0007 0.0108 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1458 0.1118 -0.1199 0.1118 0.0567 -0.0436 -0.1199 -0.0436 0.0891 Total spin-spin coupling tensor J (Hz): -0.1966 -0.0292 -0.0776 -0.0298 -0.1051 -0.0979 -0.0349 -0.1056 -0.1696 Diagonalized JT*J matrix: J[12,14](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[12,14](PSO) 1.442 0.726 1.544 iso= 1.238 J[12,14](FC) -0.143 -0.143 -0.143 iso= -0.143 J[12,14](SD) 0.007 -0.013 0.002 iso= -0.001 J[12,14](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0235 -1.6391 0.2135 -1.6391 -1.0235 -0.2135 -0.2135 0.2135 -2.8124 Paramagnetic contribution to J (Hz): 1.0655 1.5008 -0.2389 1.5008 1.0655 0.2389 0.2389 -0.2389 2.6900 Fermi-contact contribution to J (Hz): 2.9736 0.0000 0.0000 0.0000 2.9736 0.0000 0.0000 0.0000 2.9736 Spin-dipolar contribution to J (Hz): 0.0105 0.0101 0.0095 0.0101 0.0105 -0.0095 -0.0095 0.0095 0.0140 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0115 0.2258 0.0001 0.2258 0.0115 -0.0001 0.0001 -0.0001 -0.0230 Total spin-spin coupling tensor J (Hz): 3.0376 0.0976 -0.0158 0.0976 3.0376 0.0158 0.0160 -0.0160 2.8422 Diagonalized JT*J matrix: J[12,15](DSO) -2.812 0.616 -2.663 iso= -1.620 J[12,15](PSO) 2.690 -0.435 2.566 iso= 1.607 J[12,15](FC) 2.974 2.974 2.974 iso= 2.974 J[12,15](SD) 0.014 0.000 0.021 iso= 0.012 J[12,15](SD/FC) -0.023 -0.214 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 2.842 2.940 3.135 iso= 2.972 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7555 -0.4222 0.2613 -1.8998 -0.0200 -0.7068 1.2476 -1.4141 -1.9755 Paramagnetic contribution to J (Hz): 1.7322 0.2718 -0.2221 1.7462 0.1210 0.6632 -1.1747 1.3299 1.8599 Fermi-contact contribution to J (Hz): -0.1431 0.0000 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0000 -0.1431 Spin-dipolar contribution to J (Hz): 0.0047 0.0088 0.0151 0.0125 -0.0088 0.0012 -0.0108 -0.0007 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0567 0.1118 0.0436 0.1118 -0.1458 0.1199 0.0436 0.1199 0.0891 Total spin-spin coupling tensor J (Hz): -0.1051 -0.0298 0.0979 -0.0292 -0.1966 0.0776 0.1056 0.0349 -0.1696 Diagonalized JT*J matrix: J[12,16](DSO) -1.485 -0.623 -1.642 iso= -1.250 J[12,16](PSO) 1.442 0.726 1.544 iso= 1.238 J[12,16](FC) -0.143 -0.143 -0.143 iso= -0.143 J[12,16](SD) 0.007 -0.013 0.002 iso= -0.001 J[12,16](SD/FC) 0.148 -0.100 -0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.031 -0.153 -0.287 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.2889 -3.1583 -4.0619 4.0619 0.7376 7.3004 3.1583 6.2243 0.7376 Paramagnetic contribution to J (Hz): 8.0732 2.8899 3.7406 -3.7406 0.0762 -5.2115 -2.8899 -4.0621 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.8369 -0.4408 -0.3726 0.3726 0.0938 0.4479 0.4407 0.4345 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.9539 0.3021 -0.2997 0.3021 1.4767 -2.6385 -0.2997 -2.6385 1.4773 Total spin-spin coupling tensor J (Hz): -16.2241 -0.4071 -0.9935 0.9959 -11.5071 -0.1016 0.4095 -0.0418 -11.5065 Diagonalized JT*J matrix: J[14,15](DSO) -5.933 7.480 -8.361 iso= -2.271 J[14,15](PSO) 4.635 -4.545 8.135 iso= 2.742 J[14,15](FC) -13.891 -13.891 -13.891 iso= -13.891 J[14,15](SD) -0.347 0.535 0.836 iso= 0.342 J[14,15](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 6.2243 3.1583 7.3004 0.7376 4.0619 -4.0619 -3.1583 -8.2889 Paramagnetic contribution to J (Hz): 0.0762 -4.0621 -2.8899 -5.2115 0.0762 -3.7406 3.7406 2.8899 8.0732 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 0.4345 0.4407 0.4479 0.0938 0.3726 -0.3726 -0.4408 0.8369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4773 -2.6385 -0.2997 -2.6385 1.4767 0.3021 -0.2997 0.3021 -2.9539 Total spin-spin coupling tensor J (Hz): -11.5065 -0.0418 0.4095 -0.1016 -11.5071 0.9959 -0.9935 -0.4071 -16.2241 Diagonalized JT*J matrix: J[14,16](DSO) -5.933 7.480 -8.361 iso= -2.271 J[14,16](PSO) 4.635 -4.545 8.135 iso= 2.742 J[14,16](FC) -13.891 -13.891 -13.891 iso= -13.891 J[14,16](SD) -0.347 0.535 0.836 iso= 0.342 J[14,16](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7376 -3.1583 -6.2243 4.0619 -8.2889 -3.1583 -7.3004 4.0619 0.7376 Paramagnetic contribution to J (Hz): 0.0762 2.8899 4.0621 -3.7406 8.0732 2.8899 5.2115 -3.7406 0.0762 Fermi-contact contribution to J (Hz): -13.8914 0.0000 0.0000 0.0000 -13.8914 0.0000 0.0000 0.0000 -13.8914 Spin-dipolar contribution to J (Hz): 0.0938 -0.4407 -0.4345 0.3726 0.8369 -0.4408 -0.4479 0.3726 0.0938 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.4773 0.2997 2.6385 0.2997 -2.9539 0.3021 2.6385 0.3021 1.4767 Total spin-spin coupling tensor J (Hz): -11.5065 -0.4095 0.0418 0.9935 -16.2241 -0.4071 0.1016 0.9959 -11.5071 Diagonalized JT*J matrix: J[15,16](DSO) -5.933 7.480 -8.361 iso= -2.271 J[15,16](PSO) 4.635 -4.545 8.135 iso= 2.742 J[15,16](FC) -13.891 -13.891 -13.891 iso= -13.891 J[15,16](SD) -0.347 0.535 0.836 iso= 0.342 J[15,16](SD/FC) 4.137 -1.164 -2.973 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -11.399 -11.584 -16.254 iso= -13.079 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 2 H 3 H 4 H 6 H 7 H 8 H 2 H 0.000 -13.079 -13.079 -0.157 2.972 -0.157 3 H -13.079 0.000 -13.079 -0.024 -0.157 0.039 4 H -13.079 -13.079 0.000 0.039 -0.157 -0.024 6 H -0.157 -0.024 0.039 0.000 -13.079 -13.079 7 H 2.972 -0.157 -0.157 -13.079 0.000 -13.079 8 H -0.157 0.039 -0.024 -13.079 -13.079 0.000 10 H -0.157 -0.157 2.972 -0.157 0.039 -0.024 11 H 0.039 -0.024 -0.157 2.972 -0.157 -0.157 12 H -0.024 0.039 -0.157 -0.157 -0.024 0.039 14 H -0.157 2.972 -0.157 -0.024 0.039 -0.157 15 H -0.024 -0.157 0.039 0.039 -0.024 -0.157 16 H 0.039 -0.157 -0.024 -0.157 -0.157 2.972 10 H 11 H 12 H 14 H 15 H 16 H 2 H -0.157 0.039 -0.024 -0.157 -0.024 0.039 3 H -0.157 -0.024 0.039 2.972 -0.157 -0.157 4 H 2.972 -0.157 -0.157 -0.157 0.039 -0.024 6 H -0.157 2.972 -0.157 -0.024 0.039 -0.157 7 H 0.039 -0.157 -0.024 0.039 -0.024 -0.157 8 H -0.024 -0.157 0.039 -0.157 -0.157 2.972 10 H 0.000 -13.079 -13.079 0.039 -0.157 -0.024 11 H -13.079 0.000 -13.079 -0.024 -0.157 0.039 12 H -13.079 -13.079 0.000 -0.157 2.972 -0.157 14 H 0.039 -0.024 -0.157 0.000 -13.079 -13.079 15 H -0.157 -0.157 2.972 -13.079 0.000 -13.079 16 H -0.024 0.039 -0.157 -13.079 -13.079 0.000 NMR spin-spin coupling calculation done in 2.0 sec Maximum memory used throughout the entire PROP-calculation: 103.3 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 ... 82.133 sec (= 1.369 min) Startup calculation ... 3.316 sec (= 0.055 min) 4.0 % SCF iterations ... 27.400 sec (= 0.457 min) 33.4 % Property integrals ... 3.987 sec (= 0.066 min) 4.9 % SCF Response ... 44.535 sec (= 0.742 min) 54.2 % Property calculations ... 2.895 sec (= 0.048 min) 3.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 22 seconds 901 msec