***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:50:53 2026 * Host name: algochem-pc1 * Process ID: 59232 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.012511 -0.171672 -0.131449 C 1.688621 0.230479 -0.716833 C 0.609380 0.461319 0.353885 C -0.732664 1.002733 -0.196980 C -1.323358 0.039937 -1.209867 C -2.189188 -0.928185 -0.817322 C -2.635488 -1.016902 0.574773 C -2.419721 0.015224 1.427702 C -1.743316 1.271311 0.937787 C 3.644030 -1.336950 -0.355465 H 3.478119 0.562333 0.554228 H 1.817160 1.173546 -1.298741 H 1.350570 -0.542959 -1.438178 H 0.422270 -0.488996 0.898744 H 0.991361 1.183906 1.110072 H -0.514485 1.969341 -0.702134 H -0.978914 0.087761 -2.255323 H -2.562407 -1.669221 -1.542392 H -3.174846 -1.917751 0.907611 H -2.789605 -0.025812 2.464995 H -2.536069 1.968799 0.571716 H -1.240124 1.804346 1.772084 H 3.215760 -2.100987 -1.026606 H 4.610405 -1.571597 0.117696 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403 1 C 6.0000 0 12.011 3.191031 0.435542 -1.354618 2 C 6.0000 0 12.011 1.151561 0.871767 0.668746 3 C 6.0000 0 12.011 -1.384534 1.894891 -0.372238 4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317 5 C 6.0000 0 12.011 -4.136966 -1.754015 -1.544515 6 C 6.0000 0 12.011 -4.980351 -1.921666 1.086164 7 C 6.0000 0 12.011 -4.572610 0.028769 2.697966 8 C 6.0000 0 12.011 -3.294390 2.402430 1.772161 9 C 6.0000 0 12.011 6.886219 -2.526469 -0.671732 10 H 1.0000 0 1.008 6.572692 1.062655 1.047339 11 H 1.0000 0 1.008 3.433935 2.217681 -2.454265 12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763 13 H 1.0000 0 1.008 0.797975 -0.924069 1.698380 14 H 1.0000 0 1.008 1.873401 2.237258 2.097732 15 H 1.0000 0 1.008 -0.972236 3.721515 -1.326841 16 H 1.0000 0 1.008 -1.849879 0.165844 -4.261943 17 H 1.0000 0 1.008 -4.842247 -3.154371 -2.914698 18 H 1.0000 0 1.008 -5.999589 -3.624024 1.715136 19 H 1.0000 0 1.008 -5.271589 -0.048778 4.658165 20 H 1.0000 0 1.008 -4.792476 3.720491 1.080387 21 H 1.0000 0 1.008 -2.343495 3.409720 3.348753 22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940004 23 H 1.0000 0 1.008 8.712403 -2.969888 0.222413 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502359672767 0.00000000 0.00000000 C 2 1 0 1.537688290001 112.78989454 0.00000000 C 3 2 1 1.548439041602 114.39839736 174.65920259 C 4 3 2 1.517180152131 110.67459355 59.47885492 C 5 4 3 1.356839479382 120.53675549 91.51289000 C 6 5 4 1.464576008650 120.84163013 3.69166902 C 7 6 5 1.356218034538 120.21180203 13.79838415 C 8 7 6 1.508408095583 120.05363746 1.24453825 C 1 2 3 1.344199476603 125.52897199 117.87801514 H 1 2 3 1.107116569300 115.75038252 299.10413318 H 2 1 3 1.115578128808 109.14726952 120.66783816 H 2 1 3 1.110325820410 109.57074689 237.00789091 H 3 2 1 1.111296576619 109.34136606 297.36548673 H 3 2 1 1.113490114864 109.24003678 53.24674650 H 4 3 2 1.112256115030 107.18309534 300.79941137 H 5 4 3 1.101774501451 118.96159801 276.25353278 H 6 5 4 1.101886237393 120.37212350 184.24893354 H 7 6 5 1.101461350756 119.07702341 191.87981005 H 8 7 6 1.102032165865 120.67855085 177.40925891 H 9 8 7 1.117566466119 107.93936153 90.12920680 H 9 8 7 1.110576419837 111.03027994 205.35494166 H 10 1 2 1.103448219062 121.28291820 0.93015831 H 10 1 2 1.101281611194 121.69270733 180.73873241 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839048336177 0.00000000 0.00000000 C 2 1 0 2.905809747439 112.78989454 0.00000000 C 3 2 1 2.926125723699 114.39839736 174.65920259 C 4 3 2 2.867054983349 110.67459355 59.47885492 C 5 4 3 2.564055023724 120.53675549 91.51289000 C 6 5 4 2.767647558661 120.84163013 3.69166902 C 7 6 5 2.562880663162 120.21180203 13.79838415 C 8 7 6 2.850478198841 120.05363746 1.24453825 C 1 2 3 2.540168880141 125.52897199 117.87801514 H 1 2 3 2.092147114303 115.75038252 299.10413318 H 2 1 3 2.108137144439 109.14726952 120.66783816 H 2 1 3 2.098211719997 109.57074689 237.00789091 H 3 2 1 2.100046183375 109.34136606 297.36548673 H 3 2 1 2.104191369921 109.24003678 53.24674650 H 4 3 2 2.101859448185 107.18309534 300.79941137 H 5 4 3 2.082052069080 118.96159801 276.25353278 H 6 5 4 2.082263219410 120.37212350 184.24893354 H 7 6 5 2.081460300028 119.07702341 191.87981005 H 8 7 6 2.082538984257 120.67855085 177.40925891 H 9 8 7 2.111894557419 107.93936153 90.12920680 H 9 8 7 2.098685284283 111.03027994 205.35494166 H 10 1 2 2.085214936989 121.28291820 0.93015831 H 10 1 2 2.081120641481 121.69270733 180.73873241 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 1452 Number of shells ... 460 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 7362 # of shells in Aux-J ... 1706 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7362 # of shells in Aux-JK ... 1706 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7362 # of shells in Aux-C ... 1706 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 106030 Shell pairs after pre-screening ... 69301 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 101861 la=0 lb=0: 10457 shell pairs la=1 lb=0: 16727 shell pairs la=1 lb=1: 6828 shell pairs la=2 lb=0: 10149 shell pairs la=2 lb=1: 8205 shell pairs la=2 lb=2: 2476 shell pairs la=3 lb=0: 4744 shell pairs la=3 lb=1: 3831 shell pairs la=3 lb=2: 2252 shell pairs la=3 lb=3: 560 shell pairs la=4 lb=0: 1192 shell pairs la=4 lb=1: 963 shell pairs la=4 lb=2: 593 shell pairs la=4 lb=3: 284 shell pairs la=4 lb=4: 40 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 91.07 MB left = 4004.93 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951883664762 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.260e-06 Time for diagonalization ... 0.155 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.110 sec Total time needed ... 0.276 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 109690 Total number of batches ... 1724 Average number of points per batch ... 63 Average number of grid points per atom ... 4570 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 7.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 193.3 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 .... 7362 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1452 Nuclear Repulsion ENuc .... 492.9518836648 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.4 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 74.000325669 EX = -55.179144878 EC = -2.410380685 EX+EC = -57.589525563 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.1 sec Maximum memory used throughout the entire GUESS-calculation: 164.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.8082230945638571 0.00e+00 7.29e-04 2.91e-02 1.46e-01 0.700 5.6 2 -388.9369063926922649 -1.29e-01 5.51e-04 1.74e-02 7.07e-02 0.700 5.7 ***Turning on AO-DIIS*** 3 -388.9820147964086914 -4.51e-02 2.46e-04 7.36e-03 2.26e-02 0.700 7.1 4 -389.0083469041210833 -2.63e-02 4.61e-04 1.21e-02 1.00e-02 0.000 6.7 5 -389.0681873620998772 -5.98e-02 1.04e-04 2.56e-03 6.70e-03 0.000 7.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0688535721694166 -6.66e-04 4.34e-05 1.07e-03 1.63e-03 7.0 *** Restarting incremental Fock matrix formation *** 7 -389.0689049874028456 -5.14e-05 5.83e-05 1.60e-03 2.49e-04 7.1 8 -389.0689058159861702 -8.29e-07 1.89e-05 5.15e-04 5.06e-04 5.7 9 -389.0689094822659513 -3.67e-06 2.04e-05 5.09e-04 2.93e-04 5.6 10 -389.0689097840893851 -3.02e-07 3.67e-06 1.75e-04 1.03e-04 5.6 11 -389.0689117481976496 -1.96e-06 5.79e-06 1.49e-04 5.40e-05 5.8 12 -389.0689116253949464 1.23e-07 1.55e-06 4.40e-05 7.86e-05 5.4 13 -389.0689113659468035 2.59e-07 2.59e-06 6.30e-05 5.38e-05 5.1 14 -389.0689115824858959 -2.17e-07 1.25e-06 2.90e-05 3.87e-05 5.2 15 -389.0689116586166278 -7.61e-08 1.30e-06 3.59e-05 4.24e-06 4.7 16 -389.0689119715499942 -3.13e-07 8.33e-07 2.79e-05 4.52e-06 5.1 17 -389.0689118644159521 1.07e-07 1.60e-06 5.77e-05 3.54e-06 5.9 18 -389.0689119867086561 -1.22e-07 5.23e-07 1.92e-05 8.21e-06 5.7 19 -389.0689120002360255 -1.35e-08 1.68e-06 6.90e-05 1.10e-06 5.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.06891207959728 Eh -10587.10334 eV Components: Nuclear Repulsion : 492.95188366476174 Eh 13413.90270 eV Electronic Energy : -882.02079574435902 Eh -24001.00604 eV One Electron Energy: -1500.82441640077764 Eh -40839.50861 eV Two Electron Energy: 618.80362065641862 Eh 16838.50257 eV Virial components: Potential Energy : -775.87621824829966 Eh -21112.66525 eV Kinetic Energy : 386.80730616870244 Eh 10525.56191 eV Virial Ratio : 2.00584685416958 DFT components: N(Alpha) : 37.000054767849 electrons N(Beta) : 37.000054767849 electrons N(Total) : 74.000109535699 electrons E(X) : -56.443795774648 Eh E(C) : -2.406366872326 Eh E(XC) : -58.850162646974 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3527e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.9014e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6814e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6261e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1006e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6883e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900176 -269.3975 1 2.0000 -9.893189 -269.2074 2 2.0000 -9.891380 -269.1581 3 2.0000 -9.890937 -269.1461 4 2.0000 -9.889710 -269.1127 5 2.0000 -9.889549 -269.1083 6 2.0000 -9.888563 -269.0815 7 2.0000 -9.887476 -269.0519 8 2.0000 -9.887040 -269.0400 9 2.0000 -9.878984 -268.8208 10 2.0000 -0.771179 -20.9848 11 2.0000 -0.726389 -19.7661 12 2.0000 -0.687273 -18.7016 13 2.0000 -0.671164 -18.2633 14 2.0000 -0.638633 -17.3781 15 2.0000 -0.572714 -15.5843 16 2.0000 -0.539870 -14.6906 17 2.0000 -0.520795 -14.1716 18 2.0000 -0.493191 -13.4204 19 2.0000 -0.458696 -12.4818 20 2.0000 -0.426377 -11.6023 21 2.0000 -0.419968 -11.4279 22 2.0000 -0.401912 -10.9366 23 2.0000 -0.391666 -10.6578 24 2.0000 -0.374699 -10.1961 25 2.0000 -0.368139 -10.0176 26 2.0000 -0.362456 -9.8629 27 2.0000 -0.343037 -9.3345 28 2.0000 -0.330225 -8.9859 29 2.0000 -0.320394 -8.7184 30 2.0000 -0.299873 -8.1600 31 2.0000 -0.292428 -7.9574 32 2.0000 -0.282913 -7.6985 33 2.0000 -0.275571 -7.4987 34 2.0000 -0.273370 -7.4388 35 2.0000 -0.228516 -6.2182 36 2.0000 -0.191124 -5.2007 37 0.0000 -0.069257 -1.8846 38 0.0000 -0.030910 -0.8411 39 0.0000 -0.014010 -0.3812 40 0.0000 0.000646 0.0176 41 0.0000 0.002771 0.0754 42 0.0000 0.004697 0.1278 43 0.0000 0.017362 0.4724 44 0.0000 0.023465 0.6385 45 0.0000 0.027302 0.7429 46 0.0000 0.033486 0.9112 47 0.0000 0.035027 0.9531 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.101843 1 C : -0.198661 2 C : -0.231737 3 C : 0.090877 4 C : -0.224256 5 C : -0.088958 6 C : -0.120635 7 C : -0.114278 8 C : -0.243265 9 C : -0.222712 10 H : 0.077184 11 H : 0.101904 12 H : 0.099923 13 H : 0.161614 14 H : 0.083812 15 H : 0.160494 16 H : 0.089895 17 H : 0.095247 18 H : 0.099519 19 H : 0.100431 20 H : 0.092465 21 H : 0.099365 22 H : 0.090963 23 H : 0.102652 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.193201 s : 3.193201 pz : 0.941912 p : 2.797841 px : 0.920631 py : 0.935298 dz2 : 0.008634 d : 0.102439 dxz : 0.015767 dyz : 0.024412 dx2y2 : 0.025401 dxy : 0.028225 f0 : 0.000713 f : 0.007887 f+1 : 0.000967 f-1 : 0.000637 f+2 : 0.001144 f-2 : 0.001419 f+3 : 0.001150 f-3 : 0.001857 g0 : 0.000037 g : 0.000474 g+1 : 0.000024 g-1 : 0.000033 g+2 : 0.000032 g-2 : 0.000047 g+3 : 0.000092 g-3 : 0.000038 g+4 : 0.000084 g-4 : 0.000087 1 C s : 3.266266 s : 3.266266 pz : 0.931591 p : 2.813414 px : 0.860032 py : 1.021791 dz2 : 0.013127 d : 0.111615 dxz : 0.021430 dyz : 0.031161 dx2y2 : 0.026358 dxy : 0.019539 f0 : 0.000772 f : 0.006917 f+1 : 0.001401 f-1 : 0.000416 f+2 : 0.001292 f-2 : 0.001236 f+3 : 0.000891 f-3 : 0.000909 g0 : 0.000028 g : 0.000448 g+1 : 0.000039 g-1 : 0.000018 g+2 : 0.000087 g-2 : 0.000043 g+3 : 0.000088 g-3 : 0.000094 g+4 : 0.000026 g-4 : 0.000024 2 C s : 3.269464 s : 3.269464 pz : 0.925811 p : 2.829523 px : 0.862896 py : 1.040816 dz2 : 0.013005 d : 0.125110 dxz : 0.022383 dyz : 0.042180 dx2y2 : 0.027108 dxy : 0.020434 f0 : 0.000803 f : 0.007204 f+1 : 0.001401 f-1 : 0.000457 f+2 : 0.001223 f-2 : 0.001371 f+3 : 0.001089 f-3 : 0.000860 g0 : 0.000028 g : 0.000435 g+1 : 0.000040 g-1 : 0.000021 g+2 : 0.000070 g-2 : 0.000053 g+3 : 0.000085 g-3 : 0.000085 g+4 : 0.000026 g-4 : 0.000027 3 C s : 3.079165 s : 3.079165 pz : 0.862663 p : 2.656193 px : 0.864292 py : 0.929239 dz2 : 0.026131 d : 0.164148 dxz : 0.034642 dyz : 0.035327 dx2y2 : 0.039285 dxy : 0.028762 f0 : 0.001356 f : 0.009158 f+1 : 0.001482 f-1 : 0.000931 f+2 : 0.001626 f-2 : 0.001430 f+3 : 0.001176 f-3 : 0.001158 g0 : 0.000026 g : 0.000458 g+1 : 0.000046 g-1 : 0.000036 g+2 : 0.000062 g-2 : 0.000058 g+3 : 0.000080 g-3 : 0.000091 g+4 : 0.000029 g-4 : 0.000030 4 C s : 3.246503 s : 3.246503 pz : 0.996887 p : 2.867059 px : 0.960863 py : 0.909309 dz2 : 0.025194 d : 0.102350 dxz : 0.020615 dyz : 0.015846 dx2y2 : 0.023414 dxy : 0.017280 f0 : 0.001000 f : 0.007880 f+1 : 0.000973 f-1 : 0.001373 f+2 : 0.000975 f-2 : 0.001241 f+3 : 0.001107 f-3 : 0.001211 g0 : 0.000065 g : 0.000464 g+1 : 0.000074 g-1 : 0.000048 g+2 : 0.000027 g-2 : 0.000065 g+3 : 0.000054 g-3 : 0.000046 g+4 : 0.000031 g-4 : 0.000055 5 C s : 3.164483 s : 3.164483 pz : 0.920425 p : 2.817178 px : 0.956734 py : 0.940019 dz2 : 0.017783 d : 0.098662 dxz : 0.022737 dyz : 0.031877 dx2y2 : 0.015015 dxy : 0.011249 f0 : 0.001347 f : 0.008143 f+1 : 0.001254 f-1 : 0.001564 f+2 : 0.000582 f-2 : 0.001343 f+3 : 0.000974 f-3 : 0.001079 g0 : 0.000090 g : 0.000492 g+1 : 0.000073 g-1 : 0.000058 g+2 : 0.000033 g-2 : 0.000069 g+3 : 0.000058 g-3 : 0.000033 g+4 : 0.000028 g-4 : 0.000050 6 C s : 3.174056 s : 3.174056 pz : 0.898635 p : 2.839932 px : 0.987563 py : 0.953735 dz2 : 0.026875 d : 0.098001 dxz : 0.019107 dyz : 0.028964 dx2y2 : 0.008659 dxy : 0.014396 f0 : 0.001356 f : 0.008154 f+1 : 0.000970 f-1 : 0.002139 f+2 : 0.000845 f-2 : 0.001307 f+3 : 0.000995 f-3 : 0.000542 g0 : 0.000078 g : 0.000493 g+1 : 0.000055 g-1 : 0.000096 g+2 : 0.000063 g-2 : 0.000045 g+3 : 0.000069 g-3 : 0.000049 g+4 : 0.000018 g-4 : 0.000021 7 C s : 3.189615 s : 3.189615 pz : 0.972093 p : 2.811583 px : 0.943493 py : 0.895997 dz2 : 0.026886 d : 0.104763 dxz : 0.013521 dyz : 0.023242 dx2y2 : 0.020128 dxy : 0.020986 f0 : 0.001042 f : 0.007848 f+1 : 0.000790 f-1 : 0.001622 f+2 : 0.000827 f-2 : 0.001403 f+3 : 0.001019 f-3 : 0.001145 g0 : 0.000059 g : 0.000468 g+1 : 0.000053 g-1 : 0.000073 g+2 : 0.000056 g-2 : 0.000043 g+3 : 0.000070 g-3 : 0.000058 g+4 : 0.000032 g-4 : 0.000025 8 C s : 3.291548 s : 3.291548 pz : 0.923754 p : 2.832741 px : 0.957220 py : 0.951767 dz2 : 0.015563 d : 0.111589 dxz : 0.023593 dyz : 0.027130 dx2y2 : 0.013854 dxy : 0.031450 f0 : 0.000812 f : 0.006941 f+1 : 0.001073 f-1 : 0.001073 f+2 : 0.000749 f-2 : 0.001367 f+3 : 0.000691 f-3 : 0.001175 g0 : 0.000027 g : 0.000445 g+1 : 0.000054 g-1 : 0.000025 g+2 : 0.000036 g-2 : 0.000089 g+3 : 0.000073 g-3 : 0.000065 g+4 : 0.000048 g-4 : 0.000028 9 C s : 3.230020 s : 3.230020 pz : 0.992048 p : 2.926433 px : 0.985897 py : 0.948488 dz2 : 0.003794 d : 0.060398 dxz : 0.007949 dyz : 0.016624 dx2y2 : 0.017846 dxy : 0.014185 f0 : 0.000728 f : 0.005422 f+1 : 0.000258 f-1 : 0.000568 f+2 : 0.000826 f-2 : 0.001052 f+3 : 0.000672 f-3 : 0.001318 g0 : 0.000029 g : 0.000440 g+1 : 0.000027 g-1 : 0.000031 g+2 : 0.000022 g-2 : 0.000042 g+3 : 0.000097 g-3 : 0.000028 g+4 : 0.000079 g-4 : 0.000085 10 H s : 0.875132 s : 0.875132 pz : 0.015942 p : 0.043942 px : 0.013739 py : 0.014261 dz2 : 0.000978 d : 0.003714 dxz : 0.000613 dyz : 0.000583 dx2y2 : 0.000921 dxy : 0.000620 f0 : 0.000002 f : 0.000028 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000004 11 H s : 0.851442 s : 0.851442 pz : 0.013729 p : 0.042465 px : 0.015144 py : 0.013593 dz2 : 0.000944 d : 0.004151 dxz : 0.000663 dyz : 0.000630 dx2y2 : 0.000716 dxy : 0.001198 f0 : 0.000001 f : 0.000037 f+1 : 0.000001 f-1 : 0.000012 f+2 : 0.000003 f-2 : 0.000008 f+3 : 0.000007 f-3 : 0.000005 12 H s : 0.853692 s : 0.853692 pz : 0.012186 p : 0.042009 px : 0.016692 py : 0.013131 dz2 : 0.001190 d : 0.004338 dxz : 0.000880 dyz : 0.000438 dx2y2 : 0.001044 dxy : 0.000786 f0 : 0.000004 f : 0.000037 f+1 : 0.000003 f-1 : 0.000009 f+2 : 0.000007 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000005 13 H s : 0.790573 s : 0.790573 pz : 0.013131 p : 0.043765 px : 0.016985 py : 0.013649 dz2 : 0.000877 d : 0.004015 dxz : 0.000627 dyz : 0.000558 dx2y2 : 0.000721 dxy : 0.001232 f0 : 0.000000 f : 0.000034 f+1 : 0.000001 f-1 : 0.000012 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000007 f-3 : 0.000004 14 H s : 0.869104 s : 0.869104 pz : 0.012575 p : 0.042833 px : 0.015150 py : 0.015109 dz2 : 0.001192 d : 0.004213 dxz : 0.000892 dyz : 0.000428 dx2y2 : 0.000993 dxy : 0.000708 f0 : 0.000005 f : 0.000038 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000008 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000004 15 H s : 0.791891 s : 0.791891 pz : 0.014447 p : 0.043381 px : 0.015222 py : 0.013711 dz2 : 0.000796 d : 0.004198 dxz : 0.000621 dyz : 0.000797 dx2y2 : 0.000698 dxy : 0.001286 f0 : 0.000001 f : 0.000036 f+1 : 0.000001 f-1 : 0.000011 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000008 f-3 : 0.000005 16 H s : 0.862677 s : 0.862677 pz : 0.014090 p : 0.043687 px : 0.016043 py : 0.013554 dz2 : 0.000852 d : 0.003712 dxz : 0.001111 dyz : 0.001308 dx2y2 : 0.000258 dxy : 0.000183 f0 : 0.000007 f : 0.000029 f+1 : 0.000005 f-1 : 0.000010 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.857482 s : 0.857482 pz : 0.013168 p : 0.043526 px : 0.016031 py : 0.014327 dz2 : 0.001151 d : 0.003717 dxz : 0.000582 dyz : 0.000515 dx2y2 : 0.000808 dxy : 0.000662 f0 : 0.000003 f : 0.000027 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000006 18 H s : 0.853704 s : 0.853704 pz : 0.011441 p : 0.043035 px : 0.018507 py : 0.013087 dz2 : 0.000478 d : 0.003715 dxz : 0.000445 dyz : 0.000859 dx2y2 : 0.001132 dxy : 0.000800 f0 : 0.000001 f : 0.000027 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000013 19 H s : 0.852604 s : 0.852604 pz : 0.013643 p : 0.043245 px : 0.017410 py : 0.012193 dz2 : 0.000903 d : 0.003692 dxz : 0.001097 dyz : 0.001319 dx2y2 : 0.000126 dxy : 0.000245 f0 : 0.000008 f : 0.000028 f+1 : 0.000006 f-1 : 0.000008 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.857206 s : 0.857206 pz : 0.013856 p : 0.045918 px : 0.014359 py : 0.017704 dz2 : 0.000593 d : 0.004372 dxz : 0.000972 dyz : 0.000665 dx2y2 : 0.001531 dxy : 0.000611 f0 : 0.000002 f : 0.000038 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000006 f+3 : 0.000008 f-3 : 0.000007 21 H s : 0.854767 s : 0.854767 pz : 0.011919 p : 0.041584 px : 0.014532 py : 0.015133 dz2 : 0.001297 d : 0.004246 dxz : 0.000873 dyz : 0.000666 dx2y2 : 0.000758 dxy : 0.000653 f0 : 0.000007 f : 0.000038 f+1 : 0.000006 f-1 : 0.000005 f+2 : 0.000010 f-2 : 0.000005 f+3 : 0.000003 f-3 : 0.000002 22 H s : 0.860777 s : 0.860777 pz : 0.017362 p : 0.044469 px : 0.014270 py : 0.012837 dz2 : 0.000976 d : 0.003763 dxz : 0.000613 dyz : 0.000627 dx2y2 : 0.000849 dxy : 0.000697 f0 : 0.000002 f : 0.000029 f+1 : 0.000002 f-1 : 0.000009 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000004 23 H s : 0.849511 s : 0.849511 pz : 0.016385 p : 0.044035 px : 0.015077 py : 0.012573 dz2 : 0.000613 d : 0.003774 dxz : 0.000947 dyz : 0.000379 dx2y2 : 0.000765 dxy : 0.001070 f0 : 0.000000 f : 0.000028 f+1 : 0.000010 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000005 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.073469 1 C : 0.119682 2 C : 0.149888 3 C : -0.030098 4 C : 0.120447 5 C : 0.079417 6 C : 0.072152 7 C : 0.116575 8 C : 0.140500 9 C : 0.244968 10 H : -0.088775 11 H : -0.062787 12 H : -0.066097 13 H : -0.053887 14 H : -0.063147 15 H : -0.057212 16 H : -0.087676 17 H : -0.087869 18 H : -0.089415 19 H : -0.092818 20 H : -0.053765 21 H : -0.061638 22 H : -0.109776 23 H : -0.112138 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.616051 s : 2.616051 pz : 0.834715 p : 2.720994 px : 0.909522 py : 0.976757 dz2 : 0.046489 d : 0.539467 dxz : 0.087647 dyz : 0.114899 dx2y2 : 0.143958 dxy : 0.146474 f0 : 0.004034 f : 0.047568 f+1 : 0.006718 f-1 : 0.003106 f+2 : 0.006697 f-2 : 0.006096 f+3 : 0.007995 f-3 : 0.012922 g0 : 0.000270 g : 0.002451 g+1 : 0.000193 g-1 : 0.000200 g+2 : 0.000265 g-2 : 0.000155 g+3 : 0.000400 g-3 : 0.000167 g+4 : 0.000452 g-4 : 0.000349 1 C s : 2.541442 s : 2.541442 pz : 0.902255 p : 2.734254 px : 0.902964 py : 0.929035 dz2 : 0.068877 d : 0.550283 dxz : 0.132979 dyz : 0.137657 dx2y2 : 0.118859 dxy : 0.091911 f0 : 0.007240 f : 0.052909 f+1 : 0.010015 f-1 : 0.004001 f+2 : 0.008052 f-2 : 0.008222 f+3 : 0.007495 f-3 : 0.007884 g0 : 0.000147 g : 0.001431 g+1 : 0.000230 g-1 : 0.000042 g+2 : 0.000163 g-2 : 0.000168 g+3 : 0.000167 g-3 : 0.000188 g+4 : 0.000193 g-4 : 0.000133 2 C s : 2.538740 s : 2.538740 pz : 0.896443 p : 2.708407 px : 0.880885 py : 0.931079 dz2 : 0.068771 d : 0.550273 dxz : 0.131562 dyz : 0.137864 dx2y2 : 0.115750 dxy : 0.096326 f0 : 0.006879 f : 0.051323 f+1 : 0.009426 f-1 : 0.004138 f+2 : 0.007508 f-2 : 0.008556 f+3 : 0.007874 f-3 : 0.006941 g0 : 0.000139 g : 0.001370 g+1 : 0.000222 g-1 : 0.000046 g+2 : 0.000138 g-2 : 0.000182 g+3 : 0.000180 g-3 : 0.000161 g+4 : 0.000183 g-4 : 0.000119 3 C s : 2.541033 s : 2.541033 pz : 0.906679 p : 2.727813 px : 0.898574 py : 0.922560 dz2 : 0.119053 d : 0.691700 dxz : 0.158187 dyz : 0.149719 dx2y2 : 0.143541 dxy : 0.121199 f0 : 0.010552 f : 0.067567 f+1 : 0.010767 f-1 : 0.007568 f+2 : 0.010728 f-2 : 0.009931 f+3 : 0.008904 f-3 : 0.009117 g0 : 0.000156 g : 0.001985 g+1 : 0.000268 g-1 : 0.000228 g+2 : 0.000206 g-2 : 0.000241 g+3 : 0.000236 g-3 : 0.000298 g+4 : 0.000218 g-4 : 0.000135 4 C s : 2.600463 s : 2.600463 pz : 0.942984 p : 2.713910 px : 0.874434 py : 0.896492 dz2 : 0.124778 d : 0.514327 dxz : 0.097620 dyz : 0.100377 dx2y2 : 0.103653 dxy : 0.087898 f0 : 0.006225 f : 0.048443 f+1 : 0.006700 f-1 : 0.009493 f+2 : 0.006765 f-2 : 0.008458 f+3 : 0.005676 f-3 : 0.005127 g0 : 0.000197 g : 0.002409 g+1 : 0.000198 g-1 : 0.000193 g+2 : 0.000152 g-2 : 0.000370 g+3 : 0.000356 g-3 : 0.000289 g+4 : 0.000240 g-4 : 0.000414 5 C s : 2.602723 s : 2.602723 pz : 0.947946 p : 2.744590 px : 0.877222 py : 0.919422 dz2 : 0.116145 d : 0.520805 dxz : 0.120522 dyz : 0.152980 dx2y2 : 0.062931 dxy : 0.068227 f0 : 0.009402 f : 0.049958 f+1 : 0.008710 f-1 : 0.011129 f+2 : 0.003395 f-2 : 0.007770 f+3 : 0.005233 f-3 : 0.004318 g0 : 0.000433 g : 0.002506 g+1 : 0.000268 g-1 : 0.000223 g+2 : 0.000121 g-2 : 0.000431 g+3 : 0.000302 g-3 : 0.000116 g+4 : 0.000248 g-4 : 0.000365 6 C s : 2.603617 s : 2.603617 pz : 0.962849 p : 2.752193 px : 0.828836 py : 0.960509 dz2 : 0.161482 d : 0.519586 dxz : 0.098767 dyz : 0.144560 dx2y2 : 0.046696 dxy : 0.068081 f0 : 0.008805 f : 0.049947 f+1 : 0.005401 f-1 : 0.015513 f+2 : 0.006666 f-2 : 0.007246 f+3 : 0.004514 f-3 : 0.001802 g0 : 0.000310 g : 0.002505 g+1 : 0.000250 g-1 : 0.000523 g+2 : 0.000344 g-2 : 0.000229 g+3 : 0.000335 g-3 : 0.000145 g+4 : 0.000195 g-4 : 0.000174 7 C s : 2.606088 s : 2.606088 pz : 0.962768 p : 2.710949 px : 0.805880 py : 0.942302 dz2 : 0.132452 d : 0.515629 dxz : 0.059286 dyz : 0.120531 dx2y2 : 0.098318 dxy : 0.105043 f0 : 0.005892 f : 0.048348 f+1 : 0.003180 f-1 : 0.012516 f+2 : 0.007332 f-2 : 0.008498 f+3 : 0.005231 f-3 : 0.005700 g0 : 0.000170 g : 0.002411 g+1 : 0.000164 g-1 : 0.000358 g+2 : 0.000298 g-2 : 0.000224 g+3 : 0.000385 g-3 : 0.000223 g+4 : 0.000355 g-4 : 0.000235 8 C s : 2.538029 s : 2.538029 pz : 0.902505 p : 2.726343 px : 0.911824 py : 0.912014 dz2 : 0.090258 d : 0.540680 dxz : 0.113572 dyz : 0.120109 dx2y2 : 0.079160 dxy : 0.137581 f0 : 0.006922 f : 0.052985 f+1 : 0.007224 f-1 : 0.008635 f+2 : 0.006025 f-2 : 0.008955 f+3 : 0.006434 f-3 : 0.008791 g0 : 0.000147 g : 0.001463 g+1 : 0.000197 g-1 : 0.000085 g+2 : 0.000136 g-2 : 0.000228 g+3 : 0.000168 g-3 : 0.000163 g+4 : 0.000229 g-4 : 0.000110 9 C s : 2.625587 s : 2.625587 pz : 0.860609 p : 2.760663 px : 0.932915 py : 0.967139 dz2 : 0.024027 d : 0.336040 dxz : 0.035092 dyz : 0.085238 dx2y2 : 0.101119 dxy : 0.090564 f0 : 0.003875 f : 0.030983 f+1 : 0.002238 f-1 : 0.002401 f+2 : 0.004131 f-2 : 0.003991 f+3 : 0.004894 f-3 : 0.009454 g0 : 0.000188 g : 0.001760 g+1 : 0.000126 g-1 : 0.000172 g+2 : 0.000184 g-2 : 0.000124 g+3 : 0.000297 g-3 : 0.000084 g+4 : 0.000357 g-4 : 0.000228 10 H s : 0.797830 s : 0.797830 pz : 0.083816 p : 0.230386 px : 0.064528 py : 0.082042 dz2 : 0.012913 d : 0.058957 dxz : 0.010270 dyz : 0.012306 dx2y2 : 0.013308 dxy : 0.010160 f0 : 0.000139 f : 0.001602 f+1 : 0.000136 f-1 : 0.000338 f+2 : 0.000345 f-2 : 0.000269 f+3 : 0.000154 f-3 : 0.000221 11 H s : 0.766507 s : 0.766507 pz : 0.074879 p : 0.232659 px : 0.058660 py : 0.099120 dz2 : 0.012176 d : 0.061989 dxz : 0.007579 dyz : 0.015455 dx2y2 : 0.011273 dxy : 0.015505 f0 : 0.000087 f : 0.001632 f+1 : 0.000032 f-1 : 0.000484 f+2 : 0.000254 f-2 : 0.000322 f+3 : 0.000264 f-3 : 0.000188 12 H s : 0.767310 s : 0.767310 pz : 0.081990 p : 0.234579 px : 0.065220 py : 0.087369 dz2 : 0.015713 d : 0.062545 dxz : 0.011320 dyz : 0.012774 dx2y2 : 0.012404 dxy : 0.010334 f0 : 0.000160 f : 0.001663 f+1 : 0.000131 f-1 : 0.000439 f+2 : 0.000317 f-2 : 0.000305 f+3 : 0.000133 f-3 : 0.000177 13 H s : 0.759480 s : 0.759480 pz : 0.072528 p : 0.230629 px : 0.058125 py : 0.099976 dz2 : 0.011084 d : 0.062124 dxz : 0.006893 dyz : 0.016425 dx2y2 : 0.012070 dxy : 0.015653 f0 : 0.000088 f : 0.001655 f+1 : 0.000037 f-1 : 0.000461 f+2 : 0.000272 f-2 : 0.000303 f+3 : 0.000283 f-3 : 0.000212 14 H s : 0.768539 s : 0.768539 pz : 0.085625 p : 0.230720 px : 0.061749 py : 0.083347 dz2 : 0.016676 d : 0.062241 dxz : 0.012360 dyz : 0.012270 dx2y2 : 0.011589 dxy : 0.009344 f0 : 0.000196 f : 0.001647 f+1 : 0.000164 f-1 : 0.000404 f+2 : 0.000332 f-2 : 0.000280 f+3 : 0.000128 f-3 : 0.000144 15 H s : 0.762494 s : 0.762494 pz : 0.069626 p : 0.229118 px : 0.059534 py : 0.099958 dz2 : 0.010612 d : 0.063899 dxz : 0.006875 dyz : 0.016516 dx2y2 : 0.012807 dxy : 0.017089 f0 : 0.000093 f : 0.001701 f+1 : 0.000041 f-1 : 0.000436 f+2 : 0.000269 f-2 : 0.000292 f+3 : 0.000325 f-3 : 0.000246 16 H s : 0.795187 s : 0.795187 pz : 0.107273 p : 0.231644 px : 0.066202 py : 0.058169 dz2 : 0.018388 d : 0.059205 dxz : 0.017328 dyz : 0.018857 dx2y2 : 0.002414 dxy : 0.002218 f0 : 0.000499 f : 0.001640 f+1 : 0.000385 f-1 : 0.000466 f+2 : 0.000143 f-2 : 0.000133 f+3 : 0.000008 f-3 : 0.000006 17 H s : 0.798601 s : 0.798601 pz : 0.078412 p : 0.228788 px : 0.067194 py : 0.083181 dz2 : 0.016301 d : 0.058851 dxz : 0.009165 dyz : 0.012237 dx2y2 : 0.010692 dxy : 0.010458 f0 : 0.000216 f : 0.001629 f+1 : 0.000124 f-1 : 0.000395 f+2 : 0.000305 f-2 : 0.000279 f+3 : 0.000126 f-3 : 0.000185 18 H s : 0.799349 s : 0.799349 pz : 0.057628 p : 0.229520 px : 0.077661 py : 0.094231 dz2 : 0.007854 d : 0.058913 dxz : 0.006423 dyz : 0.014007 dx2y2 : 0.016902 dxy : 0.013728 f0 : 0.000137 f : 0.001633 f+1 : 0.000109 f-1 : 0.000282 f+2 : 0.000146 f-2 : 0.000272 f+3 : 0.000234 f-3 : 0.000454 19 H s : 0.800946 s : 0.800946 pz : 0.106465 p : 0.231447 px : 0.070680 py : 0.054302 dz2 : 0.018216 d : 0.058792 dxz : 0.017168 dyz : 0.018855 dx2y2 : 0.001935 dxy : 0.002618 f0 : 0.000488 f : 0.001634 f+1 : 0.000394 f-1 : 0.000451 f+2 : 0.000119 f-2 : 0.000166 f+3 : 0.000006 f-3 : 0.000009 20 H s : 0.759565 s : 0.759565 pz : 0.065464 p : 0.230992 px : 0.084897 py : 0.080631 dz2 : 0.007867 d : 0.061592 dxz : 0.012645 dyz : 0.009222 dx2y2 : 0.019205 dxy : 0.012652 f0 : 0.000118 f : 0.001617 f+1 : 0.000219 f-1 : 0.000143 f+2 : 0.000184 f-2 : 0.000275 f+3 : 0.000349 f-3 : 0.000330 21 H s : 0.766956 s : 0.766956 pz : 0.087280 p : 0.230771 px : 0.071762 py : 0.071730 dz2 : 0.017967 d : 0.062248 dxz : 0.013381 dyz : 0.012904 dx2y2 : 0.009571 dxy : 0.008426 f0 : 0.000294 f : 0.001663 f+1 : 0.000243 f-1 : 0.000296 f+2 : 0.000375 f-2 : 0.000261 f+3 : 0.000121 f-3 : 0.000073 22 H s : 0.811285 s : 0.811285 pz : 0.085810 p : 0.238708 px : 0.069970 py : 0.082929 dz2 : 0.013240 d : 0.058198 dxz : 0.009051 dyz : 0.012260 dx2y2 : 0.013385 dxy : 0.010261 f0 : 0.000130 f : 0.001584 f+1 : 0.000111 f-1 : 0.000369 f+2 : 0.000330 f-2 : 0.000259 f+3 : 0.000158 f-3 : 0.000226 23 H s : 0.814674 s : 0.814674 pz : 0.076066 p : 0.238062 px : 0.102949 py : 0.059047 dz2 : 0.009360 d : 0.057812 dxz : 0.014730 dyz : 0.004838 dx2y2 : 0.012484 dxy : 0.016399 f0 : 0.000082 f : 0.001590 f+1 : 0.000401 f-1 : 0.000030 f+2 : 0.000238 f-2 : 0.000244 f+3 : 0.000288 f-3 : 0.000308 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1018 6.0000 -0.1018 3.9255 3.9255 0.0000 1 C 6.1987 6.0000 -0.1987 3.8898 3.8898 0.0000 2 C 6.2317 6.0000 -0.2317 3.7791 3.7791 0.0000 3 C 5.9091 6.0000 0.0909 3.5952 3.5952 0.0000 4 C 6.2243 6.0000 -0.2243 3.9952 3.9952 0.0000 5 C 6.0890 6.0000 -0.0890 3.9656 3.9656 -0.0000 6 C 6.1206 6.0000 -0.1206 3.9945 3.9945 -0.0000 7 C 6.1143 6.0000 -0.1143 3.9024 3.9024 -0.0000 8 C 6.2433 6.0000 -0.2433 3.9710 3.9710 -0.0000 9 C 6.2227 6.0000 -0.2227 3.9070 3.9070 0.0000 10 H 0.9228 1.0000 0.0772 1.0381 1.0381 0.0000 11 H 0.8981 1.0000 0.1019 1.0226 1.0226 0.0000 12 H 0.9001 1.0000 0.0999 1.0230 1.0230 -0.0000 13 H 0.8384 1.0000 0.1616 1.0097 1.0097 0.0000 14 H 0.9162 1.0000 0.0838 1.0436 1.0436 0.0000 15 H 0.8395 1.0000 0.1605 0.9624 0.9624 0.0000 16 H 0.9101 1.0000 0.0899 1.0357 1.0357 -0.0000 17 H 0.9048 1.0000 0.0952 1.0288 1.0288 -0.0000 18 H 0.9005 1.0000 0.0995 1.0237 1.0237 -0.0000 19 H 0.8996 1.0000 0.1004 1.0223 1.0223 -0.0000 20 H 0.9075 1.0000 0.0925 1.0320 1.0320 -0.0000 21 H 0.9006 1.0000 0.0994 1.0005 1.0005 -0.0000 22 H 0.9090 1.0000 0.0910 1.0412 1.0412 -0.0000 23 H 0.8973 1.0000 0.1027 1.0232 1.0232 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0136 B( 0-C , 9-C ) : 1.8533 B( 0-C , 10-H ) : 0.9904 B( 1-C , 2-C ) : 0.8893 B( 1-C , 11-H ) : 0.9720 B( 1-C , 12-H ) : 0.9740 B( 2-C , 3-C ) : 0.8562 B( 2-C , 13-H ) : 0.9761 B( 2-C , 14-H ) : 0.9843 B( 3-C , 4-C ) : 0.9394 B( 3-C , 8-C ) : 0.9043 B( 3-C , 15-H ) : 0.9707 B( 4-C , 5-C ) : 1.7899 B( 4-C , 16-H ) : 0.9951 B( 5-C , 6-C ) : 1.1389 B( 5-C , 17-H ) : 0.9864 B( 6-C , 7-C ) : 1.7684 B( 6-C , 18-H ) : 0.9842 B( 7-C , 8-C ) : 1.0108 B( 7-C , 19-H ) : 0.9818 B( 8-C , 20-H ) : 0.9716 B( 8-C , 21-H ) : 0.9782 B( 9-C , 22-H ) : 0.9927 B( 9-C , 23-H ) : 0.9875 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 59 sec Total time .... 119.453 sec Sum of individual times .... 113.612 sec ( 95.1%) SCF preparation .... 0.650 sec ( 0.5%) Fock matrix formation .... 100.612 sec ( 84.2%) Startup .... 0.396 sec ( 0.4% of F) Split-RI-J .... 83.401 sec ( 82.9% of F) XC integration .... 20.721 sec ( 20.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.704 sec ( 13.0% of XC) Density eval. .... 7.181 sec ( 34.7% of XC) XC-Functional eval. .... 0.088 sec ( 0.4% of XC) XC-Potential eval. .... 8.323 sec ( 40.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.360 sec ( 1.1%) Total Energy calculation .... 0.575 sec ( 0.5%) Population analysis .... 0.431 sec ( 0.4%) Orbital Transformation .... 0.984 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.134 sec ( 3.5%) SOSCF solution .... 4.866 sec ( 4.1%) Finished LeanSCF after 119.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 209.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 14 nuclei) Geometric perturbations ... NO ( 24 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.3236, -0.0670, -0.0207) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 6.4 sec) Calculating integrals ... SD/FC/EFG integrals done ( 5.6 sec) Property integrals calculated in 12.2 sec Maximum memory used throughout the entire PROPINT-calculation: 217.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.068912079597 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.323642 -0.067031 -0.020722 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 perturbations) Nucleus-orbit perturbations ... YES ( 33 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 33 Total number of triplet perturbations ... 77 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 33 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.4585e-17 ( 2.7 sec 33/ 33 done) CP-SCF equations solved in 2.7 sec Response densities calculated in 2.0 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 77 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 7.4357e-01 ( 40.8 sec 0/ 77 done) ITERATION 1: ||err||_max = 1.0684e-01 ( 40.1 sec 0/ 77 done) ITERATION 2: ||err||_max = 3.3908e-02 ( 38.3 sec 0/ 77 done) ITERATION 3: ||err||_max = 4.9522e-03 ( 43.1 sec 0/ 77 done) ITERATION 4: ||err||_max = 8.0885e-04 ( 41.1 sec 55/ 77 done) ITERATION 5: ||err||_max = 1.4311e-04 ( 11.0 sec 75/ 77 done) ITERATION 6: ||err||_max = 1.6756e-05 ( 1.0 sec 77/ 77 done) CP-SCF equations solved in 215.4 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2667.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.323642 -0.067031 -0.020722 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 14 nuclei, 63 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -389.0689120795972826 Eh Basis : AO X Y Z Electronic contribution: -4.291854040 -0.632424366 -0.209181475 Nuclear contribution : 4.209494532 0.871857256 0.269532260 ----------------------------------------- Total Dipole Moment : -0.082359508 0.239432890 0.060350785 ----------------------------------------- Magnitude (a.u.) : 0.260294861 Magnitude (Debye) : 0.661616958 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087666 0.022362 0.021216 Rotational constants in MHz : 2628.158076 670.396855 636.046100 Dipole components along the rotational axes: x,y,z [a.u.] : 0.109869 0.217251 -0.092110 x,y,z [Debye]: 0.279266 0.552207 -0.234126 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 63 ---- Number of nuclear pairs to calculate DSO terms: 63 Number of nuclear pairs to calculate PSO terms: 63 Number of nuclear pairs to calculate FC terms: 63 Number of nuclear pairs to calculate SD terms: 63 Number of nuclear pairs to calculate SD/FC terms: 63 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.8 sec) Processing PSO nuclear pairs ... done ( 3.9 sec) Processing SD/FC nuclear pairs ... done ( 7.2 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5624 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5707 1.2542 1.8525 -3.2827 -2.6531 -3.2626 3.5537 1.1727 1.9600 Paramagnetic contribution to J (Hz): 0.7279 -1.4204 -1.2713 3.0564 2.3393 3.0932 -2.9661 -1.3860 -1.7294 Fermi-contact contribution to J (Hz): 3.9460 0.0000 0.0000 0.0000 3.9460 0.0000 0.0000 0.0000 3.9460 Spin-dipolar contribution to J (Hz): 0.1106 0.0303 0.0871 -0.0270 0.1474 -0.1453 0.0864 0.0859 0.0479 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3709 0.3308 0.0277 0.3308 -0.3236 0.2329 0.0277 0.2329 0.6945 Total spin-spin coupling tensor J (Hz): 3.8429 0.1948 0.6960 0.0775 3.4560 -0.0818 0.7018 0.1055 4.9190 Diagonalized JT*J matrix: J[10,11](DSO) -1.914 -2.802 3.452 iso= -0.421 J[10,11](PSO) 1.731 2.406 -2.800 iso= 0.446 J[10,11](FC) 3.946 3.946 3.946 iso= 3.946 J[10,11](SD) 0.090 0.089 0.127 iso= 0.102 J[10,11](SD/FC) -0.497 -0.044 0.541 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 3.357 3.595 5.265 iso= 4.073 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1173 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6759 2.3640 2.6189 2.4860 -3.6471 1.8308 3.3288 2.0853 -1.5484 Paramagnetic contribution to J (Hz): 2.7944 -2.1121 -2.2252 -2.3772 3.3626 -1.7733 -3.0027 -1.9439 1.5348 Fermi-contact contribution to J (Hz): 12.1155 0.0000 0.0000 0.0000 12.1155 0.0000 0.0000 0.0000 12.1155 Spin-dipolar contribution to J (Hz): -0.0788 0.0126 -0.0776 -0.0040 -0.0254 -0.0242 -0.0863 -0.0247 -0.0192 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5939 0.2671 -0.4316 0.2671 0.4253 0.1461 -0.4316 0.1461 0.1686 Total spin-spin coupling tensor J (Hz): 11.5614 0.5316 -0.1155 0.3719 12.2309 0.1794 -0.1918 0.2628 12.2512 Diagonalized JT*J matrix: J[10,12](DSO) -3.912 -4.515 0.555 iso= -2.624 J[10,12](PSO) 3.924 4.234 -0.466 iso= 2.564 J[10,12](FC) 12.115 12.115 12.115 iso= 12.115 J[10,12](SD) -0.096 0.043 -0.070 iso= -0.041 J[10,12](SD/FC) -0.757 0.361 0.395 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 11.276 12.238 12.530 iso= 12.014 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2500 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0695 1.8746 1.4364 2.6069 -0.4932 0.3385 -1.9959 -0.7598 -1.7212 Paramagnetic contribution to J (Hz): -0.7186 -1.7037 -1.4879 -2.4568 0.3345 -0.3291 1.9298 0.7652 1.5207 Fermi-contact contribution to J (Hz): -0.1892 0.0000 0.0000 0.0000 -0.1892 0.0000 0.0000 0.0000 -0.1892 Spin-dipolar contribution to J (Hz): -0.0066 0.0417 0.0290 -0.0023 -0.0173 0.0272 -0.0150 0.0016 0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2312 0.1069 0.0745 0.1069 0.2171 0.0155 0.0745 0.0155 0.0141 Total spin-spin coupling tensor J (Hz): -0.0762 0.3195 0.0520 0.2547 -0.1481 0.0520 -0.0065 0.0225 -0.3754 Diagonalized JT*J matrix: J[10,13](DSO) 2.681 -1.780 -2.046 iso= -0.382 J[10,13](PSO) -2.332 1.593 1.875 iso= 0.379 J[10,13](FC) -0.189 -0.189 -0.189 iso= -0.189 J[10,13](SD) 0.006 0.004 -0.034 iso= -0.008 J[10,13](SD/FC) -0.012 0.019 -0.007 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.154 -0.353 -0.401 iso= -0.200 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6228 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7252 1.2787 1.2131 -2.6027 0.8205 -0.7411 -3.0138 -0.5522 0.6121 Paramagnetic contribution to J (Hz): -2.1370 -1.4664 -1.3973 2.3682 -1.0955 0.7749 2.8090 0.5933 -0.9291 Fermi-contact contribution to J (Hz): -0.2275 0.0000 0.0000 0.0000 -0.2275 0.0000 0.0000 0.0000 -0.2275 Spin-dipolar contribution to J (Hz): 0.0917 -0.0468 -0.0903 0.0423 0.0307 0.0536 0.0682 0.0233 0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3744 -0.1215 -0.1647 -0.1215 -0.1476 -0.1302 -0.1647 -0.1302 -0.2268 Total spin-spin coupling tensor J (Hz): 0.8268 -0.3561 -0.4390 -0.3137 -0.6194 -0.0428 -0.3012 -0.0657 -0.7657 Diagonalized JT*J matrix: J[10,14](DSO) 1.322 0.521 2.315 iso= 1.386 J[10,14](PSO) -1.643 -0.569 -1.950 iso= -1.387 J[10,14](FC) -0.227 -0.227 -0.227 iso= -0.227 J[10,14](SD) -0.008 0.060 0.076 iso= 0.043 J[10,14](SD/FC) -0.056 -0.121 0.176 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) -0.613 -0.336 0.390 iso= -0.186 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4158 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3540 0.6238 0.8873 -1.9749 -0.8515 -0.7838 0.9809 0.0009 -0.3967 Paramagnetic contribution to J (Hz): -0.2404 -0.6942 -0.8273 1.9148 0.7893 0.7734 -0.9175 -0.0215 0.3378 Fermi-contact contribution to J (Hz): 0.0068 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 0.0068 Spin-dipolar contribution to J (Hz): 0.0126 -0.0058 0.0066 -0.0076 0.0077 0.0045 -0.0025 0.0022 0.0044 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0284 0.0063 0.0463 0.0063 -0.0106 -0.0181 0.0463 -0.0181 0.0390 Total spin-spin coupling tensor J (Hz): 0.1046 -0.0700 0.1128 -0.0614 -0.0584 -0.0240 0.1073 -0.0365 -0.0088 Diagonalized JT*J matrix: J[10,15](DSO) -1.027 -1.137 1.270 iso= -0.298 J[10,15](PSO) 0.958 1.059 -1.130 iso= 0.296 J[10,15](FC) 0.007 0.007 0.007 iso= 0.007 J[10,15](SD) 0.010 0.000 0.014 iso= 0.008 J[10,15](SD/FC) -0.017 -0.014 0.030 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) -0.069 -0.085 0.191 iso= 0.012 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.7165 0.9593 0.2743 1.6240 -0.4388 3.4103 0.6375 3.0918 -3.1329 Paramagnetic contribution to J (Hz): 5.1064 -1.2899 -0.6390 -1.8388 0.4961 -3.3509 -0.9419 -3.1114 2.6318 Fermi-contact contribution to J (Hz): 17.7713 0.0000 0.0000 0.0000 17.7713 0.0000 0.0000 0.0000 17.7713 Spin-dipolar contribution to J (Hz): 0.3419 -0.1471 0.1612 -0.1633 0.2444 0.0528 0.1535 0.0622 0.0871 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2068 1.0879 0.1777 1.0879 -0.4494 0.2100 0.1777 0.2100 0.6562 Total spin-spin coupling tensor J (Hz): 17.2963 0.6102 -0.0257 0.7098 17.6235 0.3223 0.0268 0.2526 18.0136 Diagonalized JT*J matrix: J[10,22](DSO) -5.298 -5.174 1.184 iso= -3.096 J[10,22](PSO) 5.141 4.871 -1.777 iso= 2.745 J[10,22](FC) 17.771 17.771 17.771 iso= 17.771 J[10,22](SD) 0.471 -0.043 0.245 iso= 0.224 J[10,22](SD/FC) -1.331 0.434 0.897 iso= -0.000 --------------- --------------- --------------- --------------- J[10,22](Total) 16.754 17.859 18.320 iso= 17.644 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4549 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8716 -5.1736 -2.8226 0.3855 2.3207 2.2719 0.1167 -1.1244 -2.1154 Paramagnetic contribution to J (Hz): 1.2553 4.6948 2.4881 -1.3027 -1.7707 -2.2861 -0.6914 1.3820 1.4130 Fermi-contact contribution to J (Hz): 10.4904 0.0000 0.0000 0.0000 10.4904 0.0000 0.0000 0.0000 10.4904 Spin-dipolar contribution to J (Hz): -0.0233 -0.4431 -0.1414 0.2454 0.0898 0.2899 0.2246 -0.1423 -0.1037 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0996 0.2230 0.0936 0.2230 -0.2616 -0.0679 0.0936 -0.0679 0.1619 Total spin-spin coupling tensor J (Hz): 9.9504 -0.6990 -0.3824 -0.4488 10.8686 0.2078 -0.2565 0.0474 9.8462 Diagonalized JT*J matrix: J[10,23](DSO) -3.669 -1.612 3.615 iso= -0.555 J[10,23](PSO) 2.451 1.126 -2.680 iso= 0.299 J[10,23](FC) 10.490 10.490 10.490 iso= 10.490 J[10,23](SD) -0.023 -0.169 0.155 iso= -0.012 J[10,23](SD/FC) 0.249 0.138 -0.387 iso= -0.000 --------------- --------------- --------------- --------------- J[10,23](Total) 9.499 9.973 11.193 iso= 10.222 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7842 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.8698 4.4742 -1.3238 2.8328 7.5191 -3.7769 1.3312 6.4809 -7.3953 Paramagnetic contribution to J (Hz): 3.8375 -3.3943 1.4706 -1.8985 -5.0802 3.6559 -1.0363 -5.9142 6.8532 Fermi-contact contribution to J (Hz): -12.8336 0.0000 0.0000 0.0000 -12.8336 0.0000 0.0000 0.0000 -12.8336 Spin-dipolar contribution to J (Hz): -0.2091 0.2948 0.0728 0.1008 0.5628 -0.5128 0.3200 0.3745 0.8149 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.5907 -1.1023 -1.3030 -1.1023 -0.8443 0.5158 -1.3030 0.5158 -2.7464 Total spin-spin coupling tensor J (Hz): -10.4843 0.2725 -1.0835 -0.0671 -10.6761 -0.1180 -0.6882 1.4570 -15.3072 Diagonalized JT*J matrix: J[11,12](DSO) -5.402 8.205 -7.549 iso= -1.582 J[11,12](PSO) 4.180 -5.589 7.020 iso= 1.870 J[11,12](FC) -12.834 -12.834 -12.834 iso= -12.834 J[11,12](SD) -0.273 0.587 0.855 iso= 0.390 J[11,12](SD/FC) 4.003 -0.957 -3.045 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -10.326 -10.588 -15.554 iso= -12.156 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0885 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.3896 2.1149 -1.7533 2.2410 -1.8378 -3.2747 -1.8583 -3.2013 -1.0012 Paramagnetic contribution to J (Hz): 4.3007 -1.8556 1.3991 -1.9693 1.7315 2.9395 1.4917 2.8747 1.2012 Fermi-contact contribution to J (Hz): 14.1874 0.0000 0.0000 0.0000 14.1874 0.0000 0.0000 0.0000 14.1874 Spin-dipolar contribution to J (Hz): 0.0401 -0.0334 0.0465 -0.0201 0.0371 0.0104 0.0563 0.0031 -0.0052 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3202 0.1517 0.5979 0.1517 0.5893 -0.2000 0.5979 -0.2000 -0.2694 Total spin-spin coupling tensor J (Hz): 13.8183 0.3776 0.2902 0.4033 14.7076 -0.5248 0.2877 -0.5235 14.1129 Diagonalized JT*J matrix: J[11,13](DSO) -4.267 -4.671 1.710 iso= -2.410 J[11,13](PSO) 4.237 4.358 -1.361 iso= 2.411 J[11,13](FC) 14.187 14.187 14.187 iso= 14.187 J[11,13](SD) 0.003 0.061 0.008 iso= 0.024 J[11,13](SD/FC) -0.805 0.301 0.504 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 13.356 14.236 15.047 iso= 14.213 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5465 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3421 0.9074 -0.1989 -1.0986 -2.6770 2.5898 -2.4054 -3.2340 4.2916 Paramagnetic contribution to J (Hz): 2.0905 -0.8717 -0.1897 1.0680 2.2663 -2.5722 1.9923 3.2442 -3.6031 Fermi-contact contribution to J (Hz): 3.0677 0.0000 0.0000 0.0000 3.0677 0.0000 0.0000 0.0000 3.0677 Spin-dipolar contribution to J (Hz): 0.0303 -0.0174 -0.0622 0.0665 0.0857 0.0654 -0.0868 -0.0242 0.1219 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2565 -0.0143 0.2008 -0.0143 -0.1573 -0.0733 0.2008 -0.0733 0.4137 Total spin-spin coupling tensor J (Hz): 2.5898 0.0040 -0.2500 0.0216 2.5853 0.0097 -0.2992 -0.0873 4.2918 Diagonalized JT*J matrix: J[11,14](DSO) -2.534 -2.737 4.544 iso= -0.243 J[11,14](PSO) 2.180 2.329 -3.756 iso= 0.251 J[11,14](FC) 3.068 3.068 3.068 iso= 3.068 J[11,14](SD) 0.003 0.093 0.142 iso= 0.079 J[11,14](SD/FC) -0.170 -0.167 0.337 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 2.546 2.586 4.336 iso= 3.156 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5349 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1010 1.5704 -1.6964 -3.4089 0.9151 2.0982 0.9887 -0.0923 1.4309 Paramagnetic contribution to J (Hz): -2.5361 -1.8341 1.4501 3.0477 -1.1579 -1.9819 -1.2015 0.1644 -1.7413 Fermi-contact contribution to J (Hz): -0.2388 0.0000 0.0000 0.0000 -0.2388 0.0000 0.0000 0.0000 -0.2388 Spin-dipolar contribution to J (Hz): 0.0404 -0.0843 0.0240 0.0572 0.0276 -0.0398 -0.0605 0.0225 -0.0027 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5335 -0.2741 -0.1755 -0.2741 -0.2929 0.2376 -0.1755 0.2376 -0.2407 Total spin-spin coupling tensor J (Hz): 0.9001 -0.6222 -0.3978 -0.5781 -0.7469 0.3142 -0.4487 0.3322 -0.7926 Diagonalized JT*J matrix: J[11,15](DSO) 1.728 0.275 3.445 iso= 1.816 J[11,15](PSO) -2.073 -0.579 -2.783 iso= -1.812 J[11,15](FC) -0.239 -0.239 -0.239 iso= -0.239 J[11,15](SD) -0.009 0.024 0.050 iso= 0.022 J[11,15](SD/FC) -0.166 -0.431 0.596 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.759 -0.950 1.070 iso= -0.213 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1483 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2845 1.7117 -0.9450 0.4258 1.0642 -0.2109 2.7042 1.6461 0.0625 Paramagnetic contribution to J (Hz): -1.0206 -1.5457 1.1053 -0.2724 -1.2168 0.2644 -2.5168 -1.5844 -0.2057 Fermi-contact contribution to J (Hz): -0.0182 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0000 -0.0182 Spin-dipolar contribution to J (Hz): 0.0241 0.0435 0.0377 0.0265 0.0045 0.0083 -0.0001 -0.0192 0.0291 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0060 0.1279 0.0790 0.1279 0.0213 0.0954 0.0790 0.0954 -0.0272 Total spin-spin coupling tensor J (Hz): 0.2757 0.3374 0.2770 0.3079 -0.1451 0.1571 0.2663 0.1379 -0.1596 Diagonalized JT*J matrix: J[11,16](DSO) -0.423 0.176 2.658 iso= 0.804 J[11,16](PSO) 0.222 -0.360 -2.305 iso= -0.814 J[11,16](FC) -0.018 -0.018 -0.018 iso= -0.018 J[11,16](SD) 0.021 -0.019 0.056 iso= 0.019 J[11,16](SD/FC) -0.088 -0.097 0.186 iso= 0.000 --------------- --------------- --------------- --------------- J[11,16](Total) -0.288 -0.318 0.577 iso= -0.010 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8043 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5548 0.7383 -1.3232 -1.2202 -1.4041 0.7591 -0.1933 -0.2888 -0.9111 Paramagnetic contribution to J (Hz): -0.4458 -0.7834 1.2541 1.2000 1.3323 -0.7410 0.1148 0.3268 0.8772 Fermi-contact contribution to J (Hz): -0.0183 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 -0.0183 Spin-dipolar contribution to J (Hz): 0.0043 0.0007 -0.0070 0.0020 0.0074 0.0016 0.0028 0.0059 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0166 -0.0125 0.0430 -0.0125 0.0085 0.0397 0.0430 0.0397 0.0082 Total spin-spin coupling tensor J (Hz): 0.0785 -0.0568 -0.0330 -0.0307 -0.0743 0.0594 -0.0327 0.0837 -0.0345 Diagonalized JT*J matrix: J[11,20](DSO) -1.124 0.655 -1.291 iso= -0.587 J[11,20](PSO) 1.071 -0.537 1.231 iso= 0.588 J[11,20](FC) -0.018 -0.018 -0.018 iso= -0.018 J[11,20](SD) 0.009 0.008 0.004 iso= 0.007 J[11,20](SD/FC) 0.053 -0.053 0.000 iso= 0.000 --------------- --------------- --------------- --------------- J[11,20](Total) -0.010 0.054 -0.074 iso= -0.010 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3789 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6824 0.7872 -0.7529 -0.9946 -1.2596 0.9206 -1.6748 -0.6789 0.6860 Paramagnetic contribution to J (Hz): 0.7186 -0.8161 0.6331 0.9691 1.1667 -0.8997 1.5535 0.7122 -0.6618 Fermi-contact contribution to J (Hz): 0.0456 0.0000 0.0000 0.0000 0.0456 0.0000 0.0000 0.0000 0.0456 Spin-dipolar contribution to J (Hz): 0.0099 -0.0005 -0.0027 -0.0002 0.0016 -0.0071 -0.0020 0.0090 0.0039 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0563 0.0082 -0.0046 0.0082 -0.0198 -0.0052 -0.0046 -0.0052 0.0762 Total spin-spin coupling tensor J (Hz): 0.0353 -0.0212 -0.1272 -0.0174 -0.0655 0.0086 -0.1279 0.0370 0.1499 Diagonalized JT*J matrix: J[11,21](DSO) -1.357 -1.261 1.362 iso= -0.419 J[11,21](PSO) 1.277 1.165 -1.218 iso= 0.408 J[11,21](FC) 0.046 0.046 0.046 iso= 0.046 J[11,21](SD) 0.005 0.002 0.008 iso= 0.005 J[11,21](SD/FC) -0.018 -0.018 0.036 iso= 0.000 --------------- --------------- --------------- --------------- J[11,21](Total) -0.047 -0.067 0.234 iso= 0.040 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5711 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4439 -0.8574 0.6373 -0.8534 1.6871 -1.7479 -0.5642 1.0643 -2.3930 Paramagnetic contribution to J (Hz): 2.3419 0.6560 -0.6404 0.6906 -1.4469 1.7725 0.5623 -1.1004 2.1975 Fermi-contact contribution to J (Hz): -2.4062 0.0000 0.0000 0.0000 -2.4062 0.0000 0.0000 0.0000 -2.4062 Spin-dipolar contribution to J (Hz): -0.0346 0.0160 -0.0020 0.0232 -0.0392 -0.0447 -0.0540 0.0514 -0.0002 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2387 -0.2324 -0.0526 -0.2324 0.1320 -0.3738 -0.0526 -0.3738 -0.3703 Total spin-spin coupling tensor J (Hz): -2.3041 -0.4177 -0.0576 -0.3721 -2.0732 -0.3939 -0.1084 -0.3586 -2.9722 Diagonalized JT*J matrix: J[11,22](DSO) 1.209 -2.199 -2.160 iso= -1.050 J[11,22](PSO) -0.924 2.021 1.996 iso= 1.031 J[11,22](FC) -2.406 -2.406 -2.406 iso= -2.406 J[11,22](SD) -0.061 0.002 -0.016 iso= -0.025 J[11,22](SD/FC) 0.459 0.123 -0.582 iso= 0.000 --------------- --------------- --------------- --------------- J[11,22](Total) -1.723 -2.459 -3.168 iso= -2.450 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1647 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4951 -2.5155 1.5528 -0.5394 -1.0038 -0.9995 0.4819 -0.9492 -1.9801 Paramagnetic contribution to J (Hz): 1.5269 2.3615 -1.4983 0.4213 1.0304 0.9726 -0.4145 0.8884 1.8918 Fermi-contact contribution to J (Hz): -1.8713 0.0000 0.0000 0.0000 -1.8713 0.0000 0.0000 0.0000 -1.8713 Spin-dipolar contribution to J (Hz): 0.0111 -0.0154 0.0246 -0.0162 0.0092 0.0037 0.0237 0.0319 0.0332 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4810 0.1449 -0.1904 0.1449 0.4804 0.4275 -0.1904 0.4275 0.0009 Total spin-spin coupling tensor J (Hz): -2.3094 -0.0245 -0.1113 0.0106 -1.3551 0.4043 -0.0992 0.3986 -1.9256 Diagonalized JT*J matrix: J[11,23](DSO) -1.917 -2.166 -0.396 iso= -1.493 J[11,23](PSO) 1.893 2.066 0.491 iso= 1.483 J[11,23](FC) -1.871 -1.871 -1.871 iso= -1.871 J[11,23](SD) 0.029 -0.008 0.032 iso= 0.018 J[11,23](SD/FC) 0.721 -0.115 -0.605 iso= 0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -1.145 -2.095 -2.349 iso= -1.863 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5151 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9436 -1.2137 -2.4003 1.1541 -2.2399 -3.1551 -0.7911 2.7120 4.5759 Paramagnetic contribution to J (Hz): 1.7267 1.1777 1.9539 -1.1353 1.8364 3.1839 0.3352 -2.6732 -3.9179 Fermi-contact contribution to J (Hz): 4.8506 0.0000 0.0000 0.0000 4.8506 0.0000 0.0000 0.0000 4.8506 Spin-dipolar contribution to J (Hz): 0.0614 0.0852 -0.1097 -0.0230 0.1067 -0.0339 -0.0575 0.0800 0.1379 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2207 -0.0009 0.1523 -0.0009 -0.1574 -0.0946 0.1523 -0.0946 0.3781 Total spin-spin coupling tensor J (Hz): 4.4744 0.0483 -0.4038 -0.0052 4.3963 -0.0996 -0.3611 0.0241 6.0246 Diagonalized JT*J matrix: J[12,13](DSO) -2.220 -2.339 4.951 iso= 0.131 J[12,13](PSO) 1.844 1.942 -4.141 iso= -0.118 J[12,13](FC) 4.851 4.851 4.851 iso= 4.851 J[12,13](SD) 0.021 0.115 0.170 iso= 0.102 J[12,13](SD/FC) -0.119 -0.165 0.284 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 4.377 4.404 6.115 iso= 4.965 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0991 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.7376 0.0960 0.1878 -0.1132 -1.8673 3.3845 -0.1582 3.5645 0.3397 Paramagnetic contribution to J (Hz): 5.4154 -0.1991 -0.3448 0.0057 1.8503 -2.9559 -0.0212 -3.1510 -0.0088 Fermi-contact contribution to J (Hz): 14.5742 0.0000 0.0000 0.0000 14.5742 0.0000 0.0000 0.0000 14.5742 Spin-dipolar contribution to J (Hz): 0.0665 0.0089 0.0400 0.0081 0.0227 -0.0224 0.0438 -0.0364 -0.0212 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2160 0.2421 0.6386 0.2421 0.4493 -0.0864 0.6386 -0.0864 -0.2333 Total spin-spin coupling tensor J (Hz): 14.1024 0.1478 0.5217 0.1427 15.0293 0.3198 0.5031 0.2906 14.6505 Diagonalized JT*J matrix: J[12,14](DSO) -4.205 -4.525 1.465 iso= -2.422 J[12,14](PSO) 4.192 4.215 -1.150 iso= 2.419 J[12,14](FC) 14.574 14.574 14.574 iso= 14.574 J[12,14](SD) 0.007 0.054 0.007 iso= 0.023 J[12,14](SD/FC) -0.773 0.338 0.435 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 13.794 14.656 15.332 iso= 14.594 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2143 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6327 -1.4854 -1.3736 -2.0653 2.2299 2.4547 0.6534 -0.5046 -1.4907 Paramagnetic contribution to J (Hz): 1.6549 1.2028 1.2745 1.7727 -2.1219 -2.3515 -0.7439 0.6063 1.2860 Fermi-contact contribution to J (Hz): -0.2229 0.0000 0.0000 0.0000 -0.2229 0.0000 0.0000 0.0000 -0.2229 Spin-dipolar contribution to J (Hz): 0.0070 -0.0108 -0.0036 -0.0037 0.0294 0.0215 0.0037 0.0019 -0.0231 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2393 0.0834 0.0357 0.0834 0.2340 0.0328 0.0357 0.0328 0.0053 Total spin-spin coupling tensor J (Hz): -0.4329 -0.2100 -0.0671 -0.2129 0.1485 0.1575 -0.0511 0.1364 -0.4454 Diagonalized JT*J matrix: J[12,15](DSO) 3.123 -1.812 -2.205 iso= -0.298 J[12,15](PSO) -2.826 1.611 2.035 iso= 0.273 J[12,15](FC) -0.223 -0.223 -0.223 iso= -0.223 J[12,15](SD) 0.034 -0.023 0.003 iso= 0.004 J[12,15](SD/FC) 0.143 -0.028 -0.115 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.251 -0.475 -0.506 iso= -0.243 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5479 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1914 -1.6844 -1.2111 -0.3397 2.4922 -0.0717 3.1641 -1.7280 1.4996 Paramagnetic contribution to J (Hz): -1.6314 1.4409 1.5110 0.1497 -2.8055 0.0048 -2.8322 1.6415 -1.7404 Fermi-contact contribution to J (Hz): 0.1338 0.0000 0.0000 0.0000 0.1338 0.0000 0.0000 0.0000 0.1338 Spin-dipolar contribution to J (Hz): -0.0002 0.0029 0.0997 -0.0737 -0.0583 -0.0567 -0.0436 0.0001 0.0326 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1218 -0.3309 0.3296 -0.3309 -0.0467 -0.2349 0.3296 -0.2349 -0.0753 Total spin-spin coupling tensor J (Hz): 0.8154 -0.5715 0.7293 -0.5946 -0.2844 -0.3585 0.6180 -0.3214 -0.1497 Diagonalized JT*J matrix: J[12,16](DSO) 1.068 1.429 3.686 iso= 2.061 J[12,16](PSO) -1.360 -1.790 -3.028 iso= -2.059 J[12,16](FC) 0.134 0.134 0.134 iso= 0.134 J[12,16](SD) -0.015 -0.063 0.052 iso= -0.009 J[12,16](SD/FC) -0.303 -0.271 0.574 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.476 -0.561 1.419 iso= 0.127 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0732 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1209 -0.6071 -0.9070 1.5465 -0.1438 -0.5692 1.1611 -0.0313 -0.3065 Paramagnetic contribution to J (Hz): -0.9534 0.6931 0.9031 -1.4678 0.0700 0.5691 -1.1384 0.0468 0.2426 Fermi-contact contribution to J (Hz): -0.0129 0.0000 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0000 -0.0129 Spin-dipolar contribution to J (Hz): -0.0033 -0.0200 0.0175 0.0283 0.0109 -0.0334 -0.0233 -0.0166 0.0136 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0809 0.0299 0.0320 0.0299 -0.0338 0.0061 0.0320 0.0061 -0.0470 Total spin-spin coupling tensor J (Hz): 0.2324 0.0958 0.0456 0.1369 -0.1096 -0.0274 0.0314 0.0050 -0.1103 Diagonalized JT*J matrix: J[12,17](DSO) 0.013 -0.575 1.233 iso= 0.224 J[12,17](PSO) -0.088 0.494 -1.047 iso= -0.214 J[12,17](FC) -0.013 -0.013 -0.013 iso= -0.013 J[12,17](SD) 0.036 -0.012 -0.003 iso= 0.007 J[12,17](SD/FC) -0.048 -0.043 0.091 iso= 0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.101 -0.149 0.262 iso= 0.004 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7463 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0050 -0.6130 -0.7227 -0.7836 -0.8093 1.1662 -1.0724 1.2716 -0.1067 Paramagnetic contribution to J (Hz): 2.0002 0.5485 0.6265 0.7157 0.7918 -1.1043 0.9782 -1.2043 0.1300 Fermi-contact contribution to J (Hz): 0.0223 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0000 0.0223 Spin-dipolar contribution to J (Hz): 0.0049 0.0121 0.0056 0.0000 0.0037 0.0055 -0.0053 0.0030 0.0193 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1803 0.0489 0.0578 0.0489 0.0926 -0.0007 0.0578 -0.0007 0.0877 Total spin-spin coupling tensor J (Hz): -0.1578 -0.0034 -0.0329 -0.0190 0.1011 0.0666 -0.0418 0.0696 0.1525 Diagonalized JT*J matrix: J[12,21](DSO) -1.736 -2.386 1.201 iso= -0.974 J[12,21](PSO) 1.671 2.323 -1.073 iso= 0.974 J[12,21](FC) 0.022 0.022 0.022 iso= 0.022 J[12,21](SD) 0.006 0.007 0.015 iso= 0.009 J[12,21](SD/FC) 0.091 -0.116 0.025 iso= -0.000 --------------- --------------- --------------- --------------- J[12,21](Total) 0.054 -0.149 0.191 iso= 0.032 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4649 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1851 0.9063 1.2504 -3.3864 1.7128 -2.6897 -1.3482 0.4281 1.0308 Paramagnetic contribution to J (Hz): -1.9151 -1.5495 -1.1536 2.7718 -1.6791 2.4992 1.4415 -0.6207 -1.4513 Fermi-contact contribution to J (Hz): -0.4669 0.0000 0.0000 0.0000 -0.4669 0.0000 0.0000 0.0000 -0.4669 Spin-dipolar contribution to J (Hz): 0.0866 -0.0826 0.0149 0.0105 0.1105 0.0693 0.0765 0.0064 0.0422 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2301 -0.4912 -0.0127 -0.4912 0.0368 -0.2759 -0.0127 -0.2759 -0.2668 Total spin-spin coupling tensor J (Hz): 0.1198 -1.2170 0.0990 -1.0953 -0.2859 -0.3971 0.1571 -0.4620 -1.1119 Diagonalized JT*J matrix: J[12,22](DSO) 1.642 3.285 0.002 iso= 1.643 J[12,22](PSO) -2.021 -2.531 -0.494 iso= -1.682 J[12,22](FC) -0.467 -0.467 -0.467 iso= -0.467 J[12,22](SD) -0.008 0.128 0.119 iso= 0.080 J[12,22](SD/FC) -0.112 0.606 -0.494 iso= 0.000 --------------- --------------- --------------- --------------- J[12,22](Total) -0.966 1.021 -1.333 iso= -0.426 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7557 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1433 0.3248 2.3384 -1.0607 -2.9177 -1.0745 1.2011 -0.0543 -1.7310 Paramagnetic contribution to J (Hz): -0.0647 -0.4521 -2.2605 0.8897 2.7806 0.9637 -1.1605 -0.0254 1.5724 Fermi-contact contribution to J (Hz): -0.0730 0.0000 0.0000 0.0000 -0.0730 0.0000 0.0000 0.0000 -0.0730 Spin-dipolar contribution to J (Hz): -0.0043 -0.0566 -0.0382 0.0501 0.0183 0.0408 0.0192 -0.0265 0.0043 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1682 0.1457 -0.2617 0.1457 0.0565 -0.0744 -0.2617 -0.0744 0.1118 Total spin-spin coupling tensor J (Hz): -0.1669 -0.0382 -0.2219 0.0248 -0.1354 -0.1444 -0.2019 -0.1805 -0.1156 Diagonalized JT*J matrix: J[12,23](DSO) -2.350 -1.563 -0.593 iso= -1.502 J[12,23](PSO) 2.236 1.632 0.420 iso= 1.429 J[12,23](FC) -0.073 -0.073 -0.073 iso= -0.073 J[12,23](SD) 0.006 0.013 0.000 iso= 0.006 J[12,23](SD/FC) 0.276 -0.116 -0.160 iso= 0.000 --------------- --------------- --------------- --------------- J[12,23](Total) 0.095 -0.107 -0.406 iso= -0.139 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7796 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.3460 5.4668 -1.3735 3.1634 7.3373 -3.2041 1.7811 6.9246 -7.0231 Paramagnetic contribution to J (Hz): 3.4399 -4.1763 1.5386 -2.0328 -5.0227 3.1545 -1.4177 -6.2536 6.5270 Fermi-contact contribution to J (Hz): -13.0434 0.0000 0.0000 0.0000 -13.0434 0.0000 0.0000 0.0000 -13.0434 Spin-dipolar contribution to J (Hz): -0.1675 0.3272 0.0485 0.1780 0.6038 -0.5328 0.3394 0.3492 0.8434 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.4601 -1.4469 -1.1911 -1.4469 -0.8214 0.6061 -1.1911 0.6061 -2.6387 Total spin-spin coupling tensor J (Hz): -10.6569 0.1707 -0.9775 -0.1383 -10.9464 0.0238 -0.4883 1.6264 -15.3348 Diagonalized JT*J matrix: J[13,14](DSO) -5.637 8.903 -7.297 iso= -1.344 J[13,14](PSO) 4.305 -6.151 6.790 iso= 1.648 J[13,14](FC) -13.043 -13.043 -13.043 iso= -13.043 J[13,14](SD) -0.281 0.672 0.888 iso= 0.427 J[13,14](SD/FC) 4.150 -1.226 -2.924 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -10.506 -10.846 -15.586 iso= -12.313 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0796 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3847 -1.1114 0.8527 -1.6755 0.7552 -3.6675 1.0070 -3.1083 -2.4516 Paramagnetic contribution to J (Hz): 5.1839 0.8489 -0.6510 1.3600 -0.4995 3.3126 -0.7983 2.7481 2.3646 Fermi-contact contribution to J (Hz): 13.0225 0.0000 0.0000 0.0000 13.0225 0.0000 0.0000 0.0000 13.0225 Spin-dipolar contribution to J (Hz): 0.0294 0.0388 -0.0268 0.0346 0.0172 0.0264 -0.0362 0.0163 0.0392 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5980 0.5493 -0.4287 0.5493 0.4071 0.0778 -0.4287 0.0778 0.1908 Total spin-spin coupling tensor J (Hz): 12.2531 0.3255 -0.2538 0.2684 13.7024 -0.2507 -0.2562 -0.2660 13.1655 Diagonalized JT*J matrix: J[13,15](DSO) -4.141 -4.563 1.623 iso= -2.360 J[13,15](PSO) 4.143 4.248 -1.342 iso= 2.350 J[13,15](FC) 13.022 13.022 13.022 iso= 13.022 J[13,15](SD) 0.005 0.054 0.026 iso= 0.029 J[13,15](SD/FC) -0.876 0.315 0.562 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 12.153 13.077 13.891 iso= 13.040 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4992 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6574 -0.8632 0.5876 -0.1115 -1.9850 -0.1201 1.9474 -2.3721 1.9628 Paramagnetic contribution to J (Hz): 2.5799 0.8325 -0.4382 0.0664 1.7924 0.0471 -1.7433 2.3352 -1.7593 Fermi-contact contribution to J (Hz): -0.1969 0.0000 0.0000 0.0000 -0.1969 0.0000 0.0000 0.0000 -0.1969 Spin-dipolar contribution to J (Hz): 0.0035 -0.0238 -0.0768 0.0020 -0.0167 0.0410 0.0034 -0.0066 -0.0331 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0512 0.0299 -0.2696 0.0299 0.1134 -0.0301 -0.2696 -0.0301 -0.0621 Total spin-spin coupling tensor J (Hz): -0.3221 -0.0247 -0.1971 -0.0132 -0.2928 -0.0622 -0.0621 -0.0736 -0.0885 Diagonalized JT*J matrix: J[13,16](DSO) -0.224 -1.513 -0.943 iso= -0.893 J[13,16](PSO) 0.195 1.385 1.033 iso= 0.871 J[13,16](FC) -0.197 -0.197 -0.197 iso= -0.197 J[13,16](SD) 0.002 -0.009 -0.039 iso= -0.015 J[13,16](SD/FC) 0.195 0.052 -0.246 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -0.029 -0.282 -0.393 iso= -0.234 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0324 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2776 -0.7038 1.4307 1.4992 -1.4761 1.3916 1.6705 -0.3154 0.1737 Paramagnetic contribution to J (Hz): 0.3294 0.7446 -1.3309 -1.4294 1.4096 -1.3019 -1.5367 0.3645 -0.2129 Fermi-contact contribution to J (Hz): 0.2102 0.0000 0.0000 0.0000 0.2102 0.0000 0.0000 0.0000 0.2102 Spin-dipolar contribution to J (Hz): 0.0295 0.0292 -0.0645 -0.0284 -0.0286 -0.0089 0.0363 0.0052 -0.0080 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1384 -0.0287 0.0126 -0.0287 0.0390 -0.0023 0.0126 -0.0023 0.0993 Total spin-spin coupling tensor J (Hz): 0.1531 0.0413 0.0479 0.0126 0.1541 0.0784 0.1827 0.0519 0.2623 Diagonalized JT*J matrix: J[13,17](DSO) -1.653 -1.557 1.630 iso= -0.527 J[13,17](PSO) 1.539 1.471 -1.484 iso= 0.509 J[13,17](FC) 0.210 0.210 0.210 iso= 0.210 J[13,17](SD) 0.018 -0.016 -0.009 iso= -0.002 J[13,17](SD/FC) -0.031 0.024 0.007 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.083 0.132 0.354 iso= 0.190 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8705 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2348 -0.6212 0.8580 2.2205 -0.6434 0.5530 -0.6560 -0.0414 -0.7239 Paramagnetic contribution to J (Hz): -1.0760 0.7072 -0.8349 -2.0922 0.5852 -0.5612 0.6293 0.0193 0.6147 Fermi-contact contribution to J (Hz): -0.0572 0.0000 0.0000 0.0000 -0.0572 0.0000 0.0000 0.0000 -0.0572 Spin-dipolar contribution to J (Hz): 0.0051 0.0262 0.0728 -0.0005 -0.0132 0.0088 -0.0278 -0.0063 0.0126 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0101 0.0197 -0.0762 0.0197 0.0056 0.0221 -0.0762 0.0221 0.0046 Total spin-spin coupling tensor J (Hz): 0.0966 0.1319 0.0197 0.1476 -0.1231 0.0228 -0.1307 -0.0062 -0.1492 Diagonalized JT*J matrix: J[13,18](DSO) -0.219 -0.508 0.595 iso= -0.044 J[13,18](PSO) 0.203 0.451 -0.531 iso= 0.041 J[13,18](FC) -0.057 -0.057 -0.057 iso= -0.057 J[13,18](SD) -0.008 -0.011 0.024 iso= 0.002 J[13,18](SD/FC) 0.066 0.013 -0.079 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.015 -0.112 -0.048 iso= -0.059 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6033 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0164 -1.4185 0.3815 0.0275 -0.5604 0.0065 -2.6811 1.1533 -0.3571 Paramagnetic contribution to J (Hz): -0.8363 1.3704 -0.4929 -0.0611 0.4088 0.0107 2.5117 -1.1246 0.3070 Fermi-contact contribution to J (Hz): 0.1980 0.0000 0.0000 0.0000 0.1980 0.0000 0.0000 0.0000 0.1980 Spin-dipolar contribution to J (Hz): -0.0460 -0.0476 0.0736 0.0034 -0.0312 -0.0398 0.0004 -0.0089 0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1107 0.0144 -0.0041 0.0144 0.0112 0.0197 -0.0041 0.0197 0.0995 Total spin-spin coupling tensor J (Hz): 0.2213 -0.0812 -0.0419 -0.0158 0.0264 -0.0028 -0.1730 0.0395 0.2503 Diagonalized JT*J matrix: J[13,19](DSO) -0.792 -0.973 1.863 iso= 0.033 J[13,19](PSO) 0.652 0.867 -1.639 iso= -0.040 J[13,19](FC) 0.198 0.198 0.198 iso= 0.198 J[13,19](SD) -0.050 0.036 -0.060 iso= -0.025 J[13,19](SD/FC) 0.009 0.007 -0.017 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) 0.018 0.135 0.345 iso= 0.166 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8600 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9591 -2.7626 1.2030 -2.1448 -0.6027 -0.8201 0.4024 -0.2232 -2.9140 Paramagnetic contribution to J (Hz): 1.0831 2.5353 -1.1874 1.9460 0.5885 0.8290 -0.3854 0.2290 2.7482 Fermi-contact contribution to J (Hz): -0.8807 0.0000 0.0000 0.0000 -0.8807 0.0000 0.0000 0.0000 -0.8807 Spin-dipolar contribution to J (Hz): -0.0086 0.0062 -0.0288 0.0199 0.0033 0.0000 0.0135 -0.0202 0.0071 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0743 0.1734 -0.0485 0.1734 -0.0660 0.1582 -0.0485 0.1582 0.1404 Total spin-spin coupling tensor J (Hz): -0.8395 -0.0477 -0.0617 -0.0055 -0.9575 0.1672 -0.0180 0.1438 -0.8989 Diagonalized JT*J matrix: J[13,20](DSO) -1.368 -2.163 -0.945 iso= -1.492 J[13,20](PSO) 1.422 2.130 0.868 iso= 1.473 J[13,20](FC) -0.881 -0.881 -0.881 iso= -0.881 J[13,20](SD) -0.007 -0.005 0.014 iso= 0.001 J[13,20](SD/FC) 0.088 0.055 -0.143 iso= 0.000 --------------- --------------- --------------- --------------- J[13,20](Total) -0.746 -0.864 -1.087 iso= -0.899 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9641 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0877 -1.4148 0.9229 -1.8285 2.7700 -0.6205 -1.8037 2.9237 -0.9809 Paramagnetic contribution to J (Hz): 1.0912 1.0579 -1.0642 1.4914 -2.6361 0.7755 1.6448 -2.7563 0.7662 Fermi-contact contribution to J (Hz): -0.3892 0.0000 0.0000 0.0000 -0.3892 0.0000 0.0000 0.0000 -0.3892 Spin-dipolar contribution to J (Hz): 0.0007 -0.0221 -0.0272 -0.0138 0.0478 0.0155 -0.0076 0.0282 0.0060 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2060 0.0594 0.0284 0.0594 0.2612 0.1297 0.0284 0.1297 -0.0551 Total spin-spin coupling tensor J (Hz): -0.5910 -0.3196 -0.1401 -0.2916 0.0537 0.3002 -0.1381 0.3253 -0.6530 Diagonalized JT*J matrix: J[13,21](DSO) 3.600 -1.617 -1.281 iso= 0.234 J[13,21](PSO) -3.164 1.381 1.004 iso= -0.260 J[13,21](FC) -0.389 -0.389 -0.389 iso= -0.389 J[13,21](SD) 0.065 -0.002 -0.009 iso= 0.018 J[13,21](SD/FC) 0.184 -0.082 -0.102 iso= 0.000 --------------- --------------- --------------- --------------- J[13,21](Total) 0.296 -0.709 -0.778 iso= -0.397 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7562 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0680 0.9173 -0.8841 -1.6803 -0.3584 1.4722 -1.1876 -0.1430 0.9580 Paramagnetic contribution to J (Hz): -0.0033 -1.0402 0.7457 1.5458 0.2944 -1.3922 1.0746 0.2473 -0.9788 Fermi-contact contribution to J (Hz): 0.1324 0.0000 0.0000 0.0000 0.1324 0.0000 0.0000 0.0000 0.1324 Spin-dipolar contribution to J (Hz): 0.0210 0.0124 0.0040 -0.0336 0.0272 -0.0055 -0.0303 -0.0252 -0.0166 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0287 0.0435 -0.0793 0.0435 -0.0501 0.0285 -0.0793 0.0285 0.0788 Total spin-spin coupling tensor J (Hz): 0.1894 -0.0670 -0.2138 -0.1247 0.0455 0.1030 -0.2227 0.1076 0.1738 Diagonalized JT*J matrix: J[13,22](DSO) -0.502 -0.589 1.758 iso= 0.223 J[13,22](PSO) 0.369 0.481 -1.538 iso= -0.229 J[13,22](FC) 0.132 0.132 0.132 iso= 0.132 J[13,22](SD) 0.002 0.013 0.016 iso= 0.011 J[13,22](SD/FC) -0.008 -0.072 0.080 iso= 0.000 --------------- --------------- --------------- --------------- J[13,22](Total) -0.006 -0.034 0.449 iso= 0.136 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3957 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8722 0.5916 -1.2927 -0.7584 -1.2776 0.5385 0.4894 -0.1739 -1.1188 Paramagnetic contribution to J (Hz): -0.7541 -0.6637 1.2426 0.6895 1.2085 -0.5235 -0.4982 0.1923 1.0568 Fermi-contact contribution to J (Hz): 0.2033 0.0000 0.0000 0.0000 0.2033 0.0000 0.0000 0.0000 0.2033 Spin-dipolar contribution to J (Hz): 0.0037 -0.0072 -0.0103 0.0156 0.0405 0.0243 -0.0249 0.0302 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0388 0.0689 0.0455 0.0689 -0.0258 -0.0376 0.0455 -0.0376 -0.0130 Total spin-spin coupling tensor J (Hz): 0.3638 -0.0105 -0.0149 0.0156 0.1489 0.0017 0.0117 0.0110 0.1330 Diagonalized JT*J matrix: J[13,23](DSO) -1.267 -1.156 0.899 iso= -0.508 J[13,23](PSO) 1.194 1.095 -0.777 iso= 0.504 J[13,23](FC) 0.203 0.203 0.203 iso= 0.203 J[13,23](SD) -0.009 0.053 0.005 iso= 0.016 J[13,23](SD/FC) 0.010 -0.044 0.034 iso= 0.000 --------------- --------------- --------------- --------------- J[13,23](Total) 0.131 0.151 0.364 iso= 0.215 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4837 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4568 1.0840 2.1260 -3.6471 -1.8762 -4.3440 3.2434 0.7667 2.6736 Paramagnetic contribution to J (Hz): 0.5475 -1.2943 -1.5628 3.3534 1.6027 4.0319 -2.6608 -1.0505 -2.4374 Fermi-contact contribution to J (Hz): 4.0870 0.0000 0.0000 0.0000 4.0870 0.0000 0.0000 0.0000 4.0870 Spin-dipolar contribution to J (Hz): 0.1009 -0.0550 0.0737 0.0239 0.1247 -0.0740 0.1150 0.0162 0.0648 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2830 0.0229 0.1268 0.0229 -0.1692 -0.0970 0.1268 -0.0970 0.4522 Total spin-spin coupling tensor J (Hz): 3.9956 -0.2424 0.7637 -0.2468 3.7690 -0.4831 0.8244 -0.3645 4.8402 Diagonalized JT*J matrix: J[14,15](DSO) -1.968 -2.603 4.911 iso= 0.114 J[14,15](PSO) 1.591 2.200 -4.078 iso= -0.096 J[14,15](FC) 4.087 4.087 4.087 iso= 4.087 J[14,15](SD) 0.006 0.112 0.173 iso= 0.097 J[14,15](SD/FC) -0.198 -0.168 0.366 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 3.518 3.628 5.459 iso= 4.202 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0509 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6077 0.6464 0.9294 0.3613 -2.3184 0.4367 2.3664 1.7232 0.5354 Paramagnetic contribution to J (Hz): 2.5674 -0.5853 -0.7571 -0.3049 2.2169 -0.3698 -2.2163 -1.6467 -0.4183 Fermi-contact contribution to J (Hz): -0.1107 0.0000 0.0000 0.0000 -0.1107 0.0000 0.0000 0.0000 -0.1107 Spin-dipolar contribution to J (Hz): 0.0017 0.0143 -0.0468 -0.0038 0.0118 -0.0422 0.0144 0.0583 -0.0113 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0218 -0.0715 -0.1756 -0.0715 0.1458 -0.0520 -0.1756 -0.0520 -0.1240 Total spin-spin coupling tensor J (Hz): -0.1711 0.0039 -0.0501 -0.0190 -0.0545 -0.0274 -0.0111 0.0828 -0.1290 Diagonalized JT*J matrix: J[14,16](DSO) -0.974 -2.946 -0.471 iso= -1.464 J[14,16](PSO) 0.954 2.822 0.590 iso= 1.455 J[14,16](FC) -0.111 -0.111 -0.111 iso= -0.111 J[14,16](SD) 0.013 0.010 -0.021 iso= 0.001 J[14,16](SD/FC) 0.068 0.104 -0.172 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.049 -0.121 -0.184 iso= -0.118 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1946 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7317 1.0083 0.7322 0.5313 -0.6821 0.1280 -2.1838 -0.9759 -1.2199 Paramagnetic contribution to J (Hz): -0.6109 -0.9178 -0.7988 -0.4751 0.6013 -0.1395 2.0863 0.9468 1.1657 Fermi-contact contribution to J (Hz): -0.0222 0.0000 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0000 -0.0222 Spin-dipolar contribution to J (Hz): -0.0220 0.0163 0.0447 -0.0057 -0.0235 0.0261 -0.0152 -0.0307 0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0920 0.0066 0.0325 0.0066 0.0914 0.0146 0.0325 0.0146 0.0006 Total spin-spin coupling tensor J (Hz): -0.0155 0.1134 0.0106 0.0572 -0.0352 0.0293 -0.0802 -0.0452 -0.0752 Diagonalized JT*J matrix: J[14,19](DSO) 0.456 -0.938 -0.689 iso= -0.390 J[14,19](PSO) -0.350 0.858 0.649 iso= 0.385 J[14,19](FC) -0.022 -0.022 -0.022 iso= -0.022 J[14,19](SD) -0.020 -0.016 -0.009 iso= -0.015 J[14,19](SD/FC) -0.063 -0.001 0.064 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) 0.000 -0.119 -0.007 iso= -0.042 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6536 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3679 0.7612 1.7595 -2.3013 -2.2605 -0.8570 0.5736 -0.1258 -2.0317 Paramagnetic contribution to J (Hz): -1.0847 -0.8826 -1.7144 2.2117 2.1103 0.8394 -0.5305 0.1008 1.8570 Fermi-contact contribution to J (Hz): -0.4434 0.0000 0.0000 0.0000 -0.4434 0.0000 0.0000 0.0000 -0.4434 Spin-dipolar contribution to J (Hz): -0.0175 0.0146 -0.0107 -0.0012 0.0083 -0.0075 0.0086 -0.0055 -0.0224 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1534 -0.0924 -0.1288 -0.0924 0.1236 -0.1739 -0.1288 -0.1739 0.0299 Total spin-spin coupling tensor J (Hz): -0.3312 -0.1991 -0.0944 -0.1832 -0.4618 -0.1991 -0.0772 -0.2044 -0.6107 Diagonalized JT*J matrix: J[14,20](DSO) 0.956 -2.017 -1.864 iso= -0.975 J[14,20](PSO) -0.741 1.910 1.713 iso= 0.961 J[14,20](FC) -0.443 -0.443 -0.443 iso= -0.443 J[14,20](SD) -0.013 -0.005 -0.014 iso= -0.011 J[14,20](SD/FC) 0.054 0.158 -0.212 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.187 -0.396 -0.820 iso= -0.468 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4089 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3589 1.1500 1.4221 -2.6546 1.6438 -0.8382 -3.5472 -0.5852 1.1556 Paramagnetic contribution to J (Hz): -2.6816 -1.4113 -1.7181 2.3023 -1.9660 0.9234 3.1773 0.6901 -1.4883 Fermi-contact contribution to J (Hz): -0.2676 0.0000 0.0000 0.0000 -0.2676 0.0000 0.0000 0.0000 -0.2676 Spin-dipolar contribution to J (Hz): 0.0571 -0.0677 -0.1046 0.0613 0.0026 0.0210 0.0856 0.0220 0.0113 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6015 -0.2914 -0.4462 -0.2914 -0.2304 -0.1159 -0.4462 -0.1159 -0.3711 Total spin-spin coupling tensor J (Hz): 1.0684 -0.6204 -0.8468 -0.5824 -0.8176 -0.0097 -0.7305 0.0109 -0.9600 Diagonalized JT*J matrix: J[14,21](DSO) 2.126 0.560 3.472 iso= 2.053 J[14,21](PSO) -2.540 -0.844 -2.751 iso= -2.045 J[14,21](FC) -0.268 -0.268 -0.268 iso= -0.268 J[14,21](SD) -0.013 0.030 0.054 iso= 0.024 J[14,21](SD/FC) -0.166 -0.513 0.680 iso= 0.000 --------------- --------------- --------------- --------------- J[14,21](Total) -0.862 -1.035 1.187 iso= -0.236 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5060 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1278 -0.5720 -0.8017 -0.6991 0.0276 1.6063 -0.4730 0.9987 -0.8264 Paramagnetic contribution to J (Hz): 2.1128 0.4823 0.7435 0.6194 0.0224 -1.5209 0.4269 -0.9164 0.7957 Fermi-contact contribution to J (Hz): 0.0416 0.0000 0.0000 0.0000 0.0416 0.0000 0.0000 0.0000 0.0416 Spin-dipolar contribution to J (Hz): -0.0226 -0.0029 -0.0134 0.0191 -0.0145 0.0070 0.0511 -0.0040 0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1377 0.1001 -0.0006 0.1001 0.0509 0.0491 -0.0006 0.0491 0.0868 Total spin-spin coupling tensor J (Hz): -0.1337 0.0075 -0.0722 0.0394 0.1281 0.1415 0.0044 0.1274 0.1092 Diagonalized JT*J matrix: J[14,22](DSO) -1.766 -1.285 0.125 iso= -0.976 J[14,22](PSO) 1.686 1.341 -0.096 iso= 0.977 J[14,22](FC) 0.042 0.042 0.042 iso= 0.042 J[14,22](SD) -0.012 -0.024 0.010 iso= -0.009 J[14,22](SD/FC) 0.045 -0.180 0.135 iso= 0.000 --------------- --------------- --------------- --------------- J[14,22](Total) -0.005 -0.107 0.215 iso= 0.035 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6557 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3803 -1.6078 -1.3789 -0.4374 -0.3453 0.7619 0.3456 -0.2303 -1.3102 Paramagnetic contribution to J (Hz): 0.4526 1.5063 1.3551 0.3604 0.3497 -0.7335 -0.3808 0.2582 1.2449 Fermi-contact contribution to J (Hz): 0.0297 0.0000 0.0000 0.0000 0.0297 0.0000 0.0000 0.0000 0.0297 Spin-dipolar contribution to J (Hz): -0.0119 0.0320 0.0141 0.0051 -0.0178 -0.0032 -0.0083 -0.0337 -0.0345 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0144 0.0044 0.0013 0.0044 0.0111 -0.0124 0.0013 -0.0124 0.0033 Total spin-spin coupling tensor J (Hz): 0.0759 -0.0650 -0.0084 -0.0676 0.0274 0.0128 -0.0422 -0.0181 -0.0667 Diagonalized JT*J matrix: J[14,23](DSO) -1.235 -1.310 0.509 iso= -0.679 J[14,23](PSO) 1.168 1.256 -0.377 iso= 0.682 J[14,23](FC) 0.030 0.030 0.030 iso= 0.030 J[14,23](SD) 0.004 -0.039 -0.029 iso= -0.021 J[14,23](SD/FC) 0.016 -0.004 -0.012 iso= 0.000 --------------- --------------- --------------- --------------- J[14,23](Total) -0.017 -0.067 0.121 iso= 0.012 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4836 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1868 -0.0748 -0.3670 0.5150 1.9985 -0.1045 1.8324 6.8339 -0.0721 Paramagnetic contribution to J (Hz): 0.8164 0.3150 0.5082 -0.3164 -1.6699 0.6713 -1.6676 -6.1982 0.2245 Fermi-contact contribution to J (Hz): 6.5079 0.0000 0.0000 0.0000 6.5079 0.0000 0.0000 0.0000 6.5079 Spin-dipolar contribution to J (Hz): 0.0880 0.0455 -0.0133 0.1723 0.2627 -0.0707 -0.0178 0.1053 0.2568 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0320 -0.3802 -0.2439 -0.3802 -0.1730 0.2706 -0.2439 0.2706 0.2052 Total spin-spin coupling tensor J (Hz): 6.1935 -0.0944 -0.1161 -0.0093 6.9262 0.7667 -0.0969 1.0116 7.1223 Diagonalized JT*J matrix: J[15,16](DSO) -1.890 -1.477 4.107 iso= 0.247 J[15,16](PSO) 1.492 1.193 -3.314 iso= -0.210 J[15,16](FC) 6.508 6.508 6.508 iso= 6.508 J[15,16](SD) 0.148 0.192 0.268 iso= 0.203 J[15,16](SD/FC) -0.142 -0.215 0.357 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 6.115 6.201 7.926 iso= 6.747 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2590 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1053 1.8566 -0.2051 1.1973 0.3592 -0.4077 0.8364 1.7132 -2.9624 Paramagnetic contribution to J (Hz): 2.0728 -1.7510 0.2169 -1.0809 -0.2475 0.4629 -0.7947 -1.6582 2.8602 Fermi-contact contribution to J (Hz): -0.5512 0.0000 0.0000 0.0000 -0.5512 0.0000 0.0000 0.0000 -0.5512 Spin-dipolar contribution to J (Hz): 0.0079 0.0134 0.0101 0.0084 0.0267 0.0415 -0.0354 0.0019 0.0564 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0965 -0.1143 -0.1375 -0.1143 -0.1338 -0.1891 -0.1375 -0.1891 0.0372 Total spin-spin coupling tensor J (Hz): -0.4793 0.0047 -0.1156 0.0105 -0.5466 -0.0924 -0.1312 -0.1322 -0.5599 Diagonalized JT*J matrix: J[15,17](DSO) -1.890 -2.320 -0.499 iso= -1.569 J[15,17](PSO) 1.857 2.251 0.577 iso= 1.562 J[15,17](FC) -0.551 -0.551 -0.551 iso= -0.551 J[15,17](SD) 0.036 0.000 0.054 iso= 0.030 J[15,17](SD/FC) 0.189 0.095 -0.284 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -0.358 -0.525 -0.703 iso= -0.529 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9778 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0579 1.6410 -0.7111 1.1389 -0.4650 -1.1247 -0.4014 -0.9760 -2.4681 Paramagnetic contribution to J (Hz): 2.0320 -1.5756 0.7013 -1.0784 0.4816 1.0941 0.3842 0.9418 2.3976 Fermi-contact contribution to J (Hz): 0.1395 0.0000 0.0000 0.0000 0.1395 0.0000 0.0000 0.0000 0.1395 Spin-dipolar contribution to J (Hz): 0.0017 0.0028 0.0312 -0.0247 -0.0042 0.0425 -0.0085 -0.0265 -0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0234 -0.1389 0.0550 -0.1389 -0.0265 -0.0531 0.0550 -0.0531 0.0030 Total spin-spin coupling tensor J (Hz): 0.1388 -0.0707 0.0764 -0.1030 0.1255 -0.0411 0.0292 -0.1138 0.0687 Diagonalized JT*J matrix: J[15,18](DSO) -2.853 0.158 -2.296 iso= -1.664 J[15,18](PSO) 2.771 -0.099 2.240 iso= 1.637 J[15,18](FC) 0.140 0.140 0.140 iso= 0.140 J[15,18](SD) -0.001 -0.013 0.009 iso= -0.002 J[15,18](SD/FC) -0.034 -0.137 0.170 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 0.022 0.048 0.262 iso= 0.111 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3804 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0929 1.4215 -1.1770 0.3853 -2.1015 -0.7184 -1.4718 -2.4194 -0.7023 Paramagnetic contribution to J (Hz): 2.0825 -1.3292 1.0812 -0.3227 2.0648 0.6231 1.3559 2.2944 0.7707 Fermi-contact contribution to J (Hz): 0.8831 0.0000 0.0000 0.0000 0.8831 0.0000 0.0000 0.0000 0.8831 Spin-dipolar contribution to J (Hz): -0.0192 -0.0258 0.0251 -0.0484 -0.0480 0.0420 0.0135 -0.0629 -0.0404 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1076 0.0523 0.3491 0.0523 0.0984 0.1815 0.3491 0.1815 -0.2060 Total spin-spin coupling tensor J (Hz): 0.9612 0.1188 0.2784 0.0665 0.8968 0.1282 0.2467 -0.0064 0.7051 Diagonalized JT*J matrix: J[15,19](DSO) 0.291 -2.329 -2.859 iso= -1.632 J[15,19](PSO) -0.135 2.269 2.784 iso= 1.639 J[15,19](FC) 0.883 0.883 0.883 iso= 0.883 J[15,19](SD) -0.053 -0.016 -0.039 iso= -0.036 J[15,19](SD/FC) -0.444 0.044 0.400 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 0.542 0.851 1.170 iso= 0.854 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3895 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4605 3.5762 -4.1920 -2.0687 -2.1777 2.1955 -0.5109 -1.3605 0.2854 Paramagnetic contribution to J (Hz): -2.9374 -3.5535 3.5162 2.0345 1.7215 -2.1516 -0.1316 1.3135 -0.3275 Fermi-contact contribution to J (Hz): 10.7625 0.0000 0.0000 0.0000 10.7625 0.0000 0.0000 0.0000 10.7625 Spin-dipolar contribution to J (Hz): 0.1602 -0.0196 -0.0994 -0.1018 0.1480 -0.1540 -0.0741 0.0249 0.1222 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5373 0.1350 -0.3211 0.1350 -0.4608 -0.0225 -0.3211 -0.0225 -0.0762 Total spin-spin coupling tensor J (Hz): 11.9831 0.1381 -1.0964 -0.0011 9.9935 -0.1326 -1.0377 -0.0445 10.7664 Diagonalized JT*J matrix: J[15,20](DSO) -1.789 -1.368 4.726 iso= 0.523 J[15,20](PSO) 1.334 0.897 -3.775 iso= -0.514 J[15,20](FC) 10.762 10.762 10.762 iso= 10.762 J[15,20](SD) 0.105 0.102 0.224 iso= 0.143 J[15,20](SD/FC) -0.433 -0.236 0.670 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) 9.979 10.157 12.607 iso= 10.914 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5837 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1858 0.6481 0.2177 -0.9356 -2.9090 1.9514 -2.3179 -4.0253 4.0721 Paramagnetic contribution to J (Hz): 1.8912 -0.5881 -0.5833 0.9230 2.5373 -1.9965 1.9517 3.9121 -3.4266 Fermi-contact contribution to J (Hz): 0.9151 0.0000 0.0000 0.0000 0.9151 0.0000 0.0000 0.0000 0.9151 Spin-dipolar contribution to J (Hz): 0.0091 -0.0067 -0.0449 0.0998 0.0501 0.0559 -0.0718 -0.0022 0.0973 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1577 -0.0952 0.2311 -0.0952 -0.1138 -0.1869 0.2311 -0.1869 0.2718 Total spin-spin coupling tensor J (Hz): 0.4719 -0.0418 -0.1793 -0.0080 0.4798 -0.1761 -0.2069 -0.3023 1.9297 Diagonalized JT*J matrix: J[15,21](DSO) -2.991 -2.396 4.365 iso= -0.341 J[15,21](PSO) 2.594 2.055 -3.646 iso= 0.334 J[15,21](FC) 0.915 0.915 0.915 iso= 0.915 J[15,21](SD) 0.067 -0.012 0.102 iso= 0.052 J[15,21](SD/FC) -0.193 -0.061 0.255 iso= 0.000 --------------- --------------- --------------- --------------- J[15,21](Total) 0.391 0.500 1.990 iso= 0.960 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4704 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7764 1.5706 -3.3616 3.1130 1.1607 -4.7608 1.1650 0.9562 -2.7907 Paramagnetic contribution to J (Hz): -0.6707 -0.8791 3.2639 -2.5444 -1.0141 4.4603 -1.5956 -1.6810 1.8395 Fermi-contact contribution to J (Hz): 10.2761 0.0000 0.0000 0.0000 10.2761 0.0000 0.0000 0.0000 10.2761 Spin-dipolar contribution to J (Hz): -0.0346 0.0298 -0.3255 0.2311 0.0347 -0.3578 0.2180 0.3338 -0.0316 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0819 -0.3117 0.1364 -0.3117 -0.1688 0.1062 0.1364 0.1062 0.2509 Total spin-spin coupling tensor J (Hz): 10.2654 0.4097 -0.2869 0.4881 10.2886 -0.5521 -0.0762 -0.2847 9.5442 Diagonalized JT*J matrix: J[16,17](DSO) -3.538 -1.311 3.996 iso= -0.285 J[16,17](PSO) 2.391 0.842 -3.078 iso= 0.052 J[16,17](FC) 10.276 10.276 10.276 iso= 10.276 J[16,17](SD) -0.029 -0.146 0.144 iso= -0.011 J[16,17](SD/FC) 0.257 0.216 -0.472 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 9.356 9.876 10.866 iso= 10.033 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3415 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9824 0.4580 -1.9669 1.0538 -2.1338 -2.4425 -0.9085 -0.6177 -0.8946 Paramagnetic contribution to J (Hz): 1.9548 -0.4190 1.8586 -0.9914 2.0922 2.3231 0.8482 0.5596 0.9084 Fermi-contact contribution to J (Hz): 1.1281 0.0000 0.0000 0.0000 1.1281 0.0000 0.0000 0.0000 1.1281 Spin-dipolar contribution to J (Hz): 0.0241 -0.0136 -0.0765 0.0426 0.0084 -0.0671 0.0446 0.0975 0.0661 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0423 -0.1438 0.1976 -0.1438 0.0974 0.2197 0.1976 0.2197 -0.1397 Total spin-spin coupling tensor J (Hz): 1.1669 -0.1183 0.0128 -0.0389 1.1924 0.0333 0.1820 0.2592 1.0683 Diagonalized JT*J matrix: J[16,18](DSO) 0.986 -2.869 -3.128 iso= -1.670 J[16,18](PSO) -0.852 2.784 3.024 iso= 1.652 J[16,18](FC) 1.128 1.128 1.128 iso= 1.128 J[16,18](SD) 0.051 0.013 0.034 iso= 0.033 J[16,18](SD/FC) -0.400 0.169 0.231 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 0.912 1.226 1.289 iso= 1.143 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7357 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3170 -0.7991 -2.6000 -1.0011 -1.2941 3.0746 -0.4267 0.0824 -0.2501 Paramagnetic contribution to J (Hz): 1.2212 0.7445 2.4994 0.9045 1.2507 -2.9140 0.2814 0.0237 0.3214 Fermi-contact contribution to J (Hz): -2.1008 0.0000 0.0000 0.0000 -2.1008 0.0000 0.0000 0.0000 -2.1008 Spin-dipolar contribution to J (Hz): -0.0302 -0.0241 0.0488 -0.0186 -0.0428 0.0289 0.0140 -0.1085 -0.0235 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0587 0.4199 0.2356 0.4199 0.3744 -0.0142 0.2356 -0.0142 -0.4330 Total spin-spin coupling tensor J (Hz): -2.1682 0.3412 0.1837 0.3046 -1.8127 0.1752 0.1043 -0.0166 -2.4860 Diagonalized JT*J matrix: J[16,20](DSO) -1.929 -2.001 1.068 iso= -0.954 J[16,20](PSO) 1.819 1.876 -0.902 iso= 0.931 J[16,20](FC) -2.101 -2.101 -2.101 iso= -2.101 J[16,20](SD) -0.062 0.020 -0.054 iso= -0.032 J[16,20](SD/FC) 0.673 -0.117 -0.556 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) -1.600 -2.323 -2.545 iso= -2.156 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3858 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2219 0.0445 0.2985 -0.3560 -2.4874 2.1372 -0.4203 0.6862 0.6120 Paramagnetic contribution to J (Hz): 3.1161 -0.0399 -0.2994 0.3341 2.4449 -2.0207 0.4109 -0.6024 -0.4599 Fermi-contact contribution to J (Hz): 1.2002 0.0000 0.0000 0.0000 1.2002 0.0000 0.0000 0.0000 1.2002 Spin-dipolar contribution to J (Hz): -0.0104 -0.0250 0.0506 -0.0263 -0.0443 0.0077 -0.0230 -0.0515 -0.0436 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0411 0.0281 0.1215 0.0281 0.3096 -0.1859 0.1215 -0.1859 -0.3507 Total spin-spin coupling tensor J (Hz): 1.1251 0.0077 0.1712 -0.0202 1.4230 -0.0617 0.0891 -0.1536 0.9581 Diagonalized JT*J matrix: J[16,21](DSO) 0.143 -2.319 -2.921 iso= -1.699 J[16,21](PSO) -0.020 2.275 2.846 iso= 1.700 J[16,21](FC) 1.200 1.200 1.200 iso= 1.200 J[16,21](SD) -0.050 -0.021 -0.028 iso= -0.033 J[16,21](SD/FC) -0.401 0.048 0.354 iso= -0.000 --------------- --------------- --------------- --------------- J[16,21](Total) 0.872 1.184 1.450 iso= 1.169 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8883 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1946 -0.0583 1.0684 -0.8723 0.4630 -0.9233 -0.4464 0.1056 0.0743 Paramagnetic contribution to J (Hz): -0.1354 -0.0121 -1.0428 0.8153 -0.4847 0.9035 0.4738 -0.1301 -0.1177 Fermi-contact contribution to J (Hz): -0.0014 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0000 -0.0014 Spin-dipolar contribution to J (Hz): 0.0002 0.0016 0.0031 -0.0095 0.0008 -0.0005 -0.0003 0.0023 0.0077 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0036 -0.0170 0.0178 -0.0170 0.0069 -0.0157 0.0178 -0.0157 -0.0032 Total spin-spin coupling tensor J (Hz): 0.0544 -0.0858 0.0464 -0.0835 -0.0155 -0.0361 0.0449 -0.0381 -0.0402 Diagonalized JT*J matrix: J[16,22](DSO) -0.112 -0.117 0.960 iso= 0.244 J[16,22](PSO) 0.067 0.057 -0.861 iso= -0.246 J[16,22](FC) -0.001 -0.001 -0.001 iso= -0.001 J[16,22](SD) 0.004 -0.001 0.005 iso= 0.003 J[16,22](SD/FC) -0.016 -0.012 0.029 iso= -0.000 --------------- --------------- --------------- --------------- J[16,22](Total) -0.058 -0.074 0.131 iso= -0.000 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5376 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4931 -1.3685 -3.0171 -0.2500 -2.6817 -3.8897 0.5887 2.0478 3.3127 Paramagnetic contribution to J (Hz): 1.1310 1.3562 2.7216 0.2538 2.2128 3.7993 -0.9346 -2.2329 -2.4900 Fermi-contact contribution to J (Hz): 5.7130 0.0000 0.0000 0.0000 5.7130 0.0000 0.0000 0.0000 5.7130 Spin-dipolar contribution to J (Hz): 0.0581 0.0585 -0.0919 0.0929 0.1377 -0.1135 0.0487 0.1358 0.1871 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0773 -0.1478 0.1706 -0.1478 -0.0034 -0.1146 0.1706 -0.1146 -0.0738 Total spin-spin coupling tensor J (Hz): 5.4862 -0.1015 -0.2167 -0.0510 5.3784 -0.3186 -0.1266 -0.1639 6.6489 Diagonalized JT*J matrix: J[17,18](DSO) -3.380 -1.117 3.635 iso= -0.287 J[17,18](PSO) 2.875 0.722 -2.743 iso= 0.285 J[17,18](FC) 5.713 5.713 5.713 iso= 5.713 J[17,18](SD) 0.183 0.011 0.188 iso= 0.128 J[17,18](SD/FC) -0.115 0.195 -0.080 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 5.276 5.525 6.713 iso= 5.838 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3372 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0380 -0.6144 -0.7302 0.0428 -2.5007 0.6259 0.6598 2.1633 0.4008 Paramagnetic contribution to J (Hz): 2.9489 0.5871 0.7068 -0.0433 2.4407 -0.5691 -0.6405 -2.0401 -0.3033 Fermi-contact contribution to J (Hz): 1.0902 0.0000 0.0000 0.0000 1.0902 0.0000 0.0000 0.0000 1.0902 Spin-dipolar contribution to J (Hz): 0.0110 -0.0226 -0.0744 0.0425 0.0292 -0.0960 0.0155 0.0881 0.0557 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2224 0.0342 0.0223 0.0342 0.1100 -0.1909 0.0223 -0.1909 -0.3322 Total spin-spin coupling tensor J (Hz): 1.2344 -0.0157 -0.0754 0.0762 1.1695 -0.2300 0.0571 0.0205 0.9111 Diagonalized JT*J matrix: J[17,19](DSO) 0.946 -2.814 -3.271 iso= -1.713 J[17,19](PSO) -0.809 2.729 3.166 iso= 1.695 J[17,19](FC) 1.090 1.090 1.090 iso= 1.090 J[17,19](SD) 0.047 0.008 0.041 iso= 0.032 J[17,19](SD/FC) -0.399 0.172 0.227 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 0.876 1.186 1.253 iso= 1.105 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2078 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4112 -1.1373 -0.7112 0.8437 0.5885 2.2766 0.4283 0.6543 -1.5621 Paramagnetic contribution to J (Hz): 2.3061 1.1315 0.7176 -0.8195 -0.5235 -2.1713 -0.3903 -0.5663 1.5098 Fermi-contact contribution to J (Hz): 1.1790 0.0000 0.0000 0.0000 1.1790 0.0000 0.0000 0.0000 1.1790 Spin-dipolar contribution to J (Hz): -0.0091 0.0343 0.0065 -0.0218 0.0149 0.0318 -0.0010 -0.0691 -0.0039 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0935 -0.0901 0.1369 -0.0901 -0.0081 0.1102 0.1369 0.1102 -0.0855 Total spin-spin coupling tensor J (Hz): 1.1584 -0.0617 0.1499 -0.0877 1.2509 0.2472 0.1739 0.1291 1.0373 Diagonalized JT*J matrix: J[17,20](DSO) -2.276 -2.276 1.167 iso= -1.128 J[17,20](PSO) 2.158 2.182 -1.048 iso= 1.097 J[17,20](FC) 1.179 1.179 1.179 iso= 1.179 J[17,20](SD) 0.012 -0.003 -0.007 iso= 0.001 J[17,20](SD/FC) -0.242 0.170 0.071 iso= -0.000 --------------- --------------- --------------- --------------- J[17,20](Total) 0.832 1.253 1.362 iso= 1.149 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9799 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6667 0.5650 0.7035 0.6821 -1.1909 1.5609 0.8870 1.7495 -1.2440 Paramagnetic contribution to J (Hz): 2.6077 -0.5346 -0.6697 -0.6545 1.2083 -1.4860 -0.8529 -1.6843 1.2243 Fermi-contact contribution to J (Hz): -0.0889 0.0000 0.0000 0.0000 -0.0889 0.0000 0.0000 0.0000 -0.0889 Spin-dipolar contribution to J (Hz): 0.0073 0.0046 0.0161 -0.0144 -0.0008 0.0138 -0.0166 -0.0390 -0.0127 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1119 -0.0742 0.0379 -0.0742 -0.0853 -0.1241 0.0379 -0.1241 -0.0266 Total spin-spin coupling tensor J (Hz): -0.0286 -0.0391 0.0878 -0.0609 -0.1576 -0.0354 0.0553 -0.0979 -0.1479 Diagonalized JT*J matrix: J[17,21](DSO) -2.490 -2.957 0.346 iso= -1.701 J[17,21](PSO) 2.435 2.884 -0.279 iso= 1.680 J[17,21](FC) -0.089 -0.089 -0.089 iso= -0.089 J[17,21](SD) 0.009 0.003 -0.018 iso= -0.002 J[17,21](SD/FC) 0.169 0.011 -0.180 iso= -0.000 --------------- --------------- --------------- --------------- J[17,21](Total) 0.034 -0.148 -0.220 iso= -0.111 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4806 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8836 -1.0280 -0.1939 1.1231 1.1127 0.1725 2.8686 6.5165 -0.5152 Paramagnetic contribution to J (Hz): 1.2990 1.1060 0.6748 -1.2013 -0.9445 0.9809 -2.6108 -5.8547 0.2350 Fermi-contact contribution to J (Hz): 10.1947 0.0000 0.0000 0.0000 10.1947 0.0000 0.0000 0.0000 10.1947 Spin-dipolar contribution to J (Hz): -0.0989 -0.0584 -0.1973 0.1973 0.0375 -0.3003 0.1859 0.4905 0.0043 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1642 -0.1044 -0.0755 -0.1044 -0.1943 -0.3720 -0.0755 -0.3720 0.0301 Total spin-spin coupling tensor J (Hz): 9.6755 -0.0847 0.2081 0.0147 10.2060 0.4810 0.3682 0.7803 9.9489 Diagonalized JT*J matrix: J[18,19](DSO) -3.734 -1.424 3.872 iso= -0.429 J[18,19](PSO) 2.589 0.958 -2.958 iso= 0.196 J[18,19](FC) 10.195 10.195 10.195 iso= 10.195 J[18,19](SD) -0.041 -0.143 0.127 iso= -0.019 J[18,19](SD/FC) 0.267 0.224 -0.491 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 9.277 9.809 10.745 iso= 9.943 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9530 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0040 -1.0167 0.1323 1.7822 1.3227 -0.7509 -0.0805 -0.5744 -2.7492 Paramagnetic contribution to J (Hz): 2.8980 1.0415 -0.1291 -1.7051 -1.1619 0.7170 0.0676 0.6280 2.6161 Fermi-contact contribution to J (Hz): -3.9565 0.0000 0.0000 0.0000 -3.9565 0.0000 0.0000 0.0000 -3.9565 Spin-dipolar contribution to J (Hz): -0.0087 -0.0027 -0.0192 0.0092 0.0555 -0.0136 0.0115 0.0459 0.0749 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3109 -0.2608 -0.0328 -0.2608 -0.5168 0.7351 -0.0328 0.7351 0.8277 Total spin-spin coupling tensor J (Hz): -4.3821 -0.2387 -0.0488 -0.1745 -4.2570 0.6875 -0.0342 0.8345 -3.1869 Diagonalized JT*J matrix: J[18,20](DSO) -2.472 -2.562 0.603 iso= -1.477 J[18,20](PSO) 2.405 2.450 -0.503 iso= 1.451 J[18,20](FC) -3.957 -3.957 -3.957 iso= -3.957 J[18,20](SD) 0.084 -0.002 0.040 iso= 0.041 J[18,20](SD/FC) 1.159 -0.244 -0.915 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -2.781 -4.314 -4.731 iso= -3.942 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2830 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0282 1.4974 0.0198 1.5313 0.0719 -0.2545 1.0826 1.7751 -2.9414 Paramagnetic contribution to J (Hz): 1.9998 -1.3953 0.0202 -1.4067 0.0457 0.3029 -1.0600 -1.7209 2.8265 Fermi-contact contribution to J (Hz): -0.6170 0.0000 0.0000 0.0000 -0.6170 0.0000 0.0000 0.0000 -0.6170 Spin-dipolar contribution to J (Hz): 0.0232 0.0232 -0.0222 0.0149 0.0187 0.0218 -0.0312 -0.0385 0.0345 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0232 -0.2243 0.0387 -0.2243 -0.2248 0.1084 0.0387 0.1084 0.2016 Total spin-spin coupling tensor J (Hz): -0.5990 -0.0990 0.0565 -0.0849 -0.7055 0.1785 0.0301 0.1241 -0.4958 Diagonalized JT*J matrix: J[18,21](DSO) -1.625 -2.656 -0.617 iso= -1.633 J[18,21](PSO) 1.606 2.575 0.690 iso= 1.624 J[18,21](FC) -0.617 -0.617 -0.617 iso= -0.617 J[18,21](SD) 0.024 0.002 0.050 iso= 0.025 J[18,21](SD/FC) 0.195 0.141 -0.336 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.417 -0.554 -0.829 iso= -0.600 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7617 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3771 -1.3677 1.7005 1.9417 -0.3692 -5.4492 -0.9303 -1.4332 0.2863 Paramagnetic contribution to J (Hz): 3.0236 1.4592 -1.8274 -1.8228 0.5957 4.9358 0.8760 0.9659 -0.1044 Fermi-contact contribution to J (Hz): 3.0596 0.0000 0.0000 0.0000 3.0596 0.0000 0.0000 0.0000 3.0596 Spin-dipolar contribution to J (Hz): 0.0125 -0.0479 -0.0407 0.0451 0.0464 -0.1350 -0.0889 0.1173 -0.0386 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1205 -0.4529 -0.1141 -0.4529 -1.0540 -0.0153 -0.1141 -0.0153 0.9334 Total spin-spin coupling tensor J (Hz): 2.8390 -0.4094 -0.2816 -0.2888 2.2786 -0.6637 -0.2572 -0.3654 4.1363 Diagonalized JT*J matrix: J[19,20](DSO) -2.016 -2.915 1.471 iso= -1.153 J[19,20](PSO) 1.991 2.601 -1.077 iso= 1.172 J[19,20](FC) 3.060 3.060 3.060 iso= 3.060 J[19,20](SD) 0.017 0.018 -0.015 iso= 0.007 J[19,20](SD/FC) -1.094 0.242 0.851 iso= -0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 1.958 3.006 4.290 iso= 3.085 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4961 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1566 1.7567 -2.9851 2.8355 1.2821 -4.3374 1.3359 1.2487 -2.4710 Paramagnetic contribution to J (Hz): -1.0910 -1.1469 2.7400 -2.2342 -0.9775 4.0331 -1.5830 -1.4936 2.2085 Fermi-contact contribution to J (Hz): 6.7355 0.0000 0.0000 0.0000 6.7355 0.0000 0.0000 0.0000 6.7355 Spin-dipolar contribution to J (Hz): 0.1131 0.0981 -0.1070 0.1412 0.2168 -0.0093 0.0797 0.0699 0.2584 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3586 -0.0877 -0.3371 -0.0877 -0.3364 -0.1403 -0.3371 -0.1403 -0.0223 Total spin-spin coupling tensor J (Hz): 7.2727 0.6203 -0.6892 0.6548 6.9205 -0.4540 -0.5044 -0.3154 6.7091 Diagonalized JT*J matrix: J[19,21](DSO) -1.997 -1.484 3.449 iso= -0.011 J[19,21](PSO) 1.595 1.180 -2.635 iso= 0.047 J[19,21](FC) 6.735 6.735 6.735 iso= 6.735 J[19,21](SD) 0.178 0.154 0.257 iso= 0.196 J[19,21](SD/FC) -0.182 -0.127 0.309 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 6.329 6.458 8.115 iso= 6.967 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7741 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.8048 -3.8814 4.7708 3.2022 -7.4251 1.7043 9.2722 -5.4281 0.6762 Paramagnetic contribution to J (Hz): -0.9134 3.2110 -2.9421 -3.4095 6.7765 -1.4712 -7.1546 5.1889 -0.0723 Fermi-contact contribution to J (Hz): -19.0389 0.0000 0.0000 0.0000 -19.0389 0.0000 0.0000 0.0000 -19.0389 Spin-dipolar contribution to J (Hz): 0.2773 -0.5973 0.2168 0.0143 0.6869 0.5996 0.5641 0.0347 0.2908 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.8933 1.6912 -2.2416 1.6912 -1.6089 -1.8189 -2.2416 -1.8189 0.7150 Total spin-spin coupling tensor J (Hz): -16.9769 0.4234 -0.1962 1.4981 -20.6096 -0.9862 0.4400 -2.0235 -17.4292 Diagonalized JT*J matrix: J[20,21](DSO) -5.111 8.278 -8.111 iso= -1.648 J[20,21](PSO) 3.804 -5.575 7.562 iso= 1.930 J[20,21](FC) -19.039 -19.039 -19.039 iso= -19.039 J[20,21](SD) -0.283 0.660 0.877 iso= 0.418 J[20,21](SD/FC) 4.062 -1.368 -2.695 iso= -0.000 --------------- --------------- --------------- --------------- J[20,21](Total) -16.566 -17.044 -21.406 iso= -18.339 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4084 7.4888 7.9269 0.2239 -7.6609 -0.4134 4.0461 4.0743 -2.0030 Paramagnetic contribution to J (Hz): 1.5132 -6.6242 -6.0238 -0.3597 7.5480 0.9237 -2.6743 -2.9462 2.2228 Fermi-contact contribution to J (Hz): 3.1429 0.0000 0.0000 0.0000 3.1429 0.0000 0.0000 0.0000 3.1429 Spin-dipolar contribution to J (Hz): 0.3816 0.5607 0.6409 -1.0236 0.5560 -0.2448 -0.2003 0.7354 0.0926 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4084 1.3451 -1.7419 1.3451 -1.1750 -1.6838 -1.7419 -1.6838 1.5837 Total spin-spin coupling tensor J (Hz): 4.2209 2.7705 0.8022 0.1859 2.4110 -1.4182 -0.5704 0.1797 5.0389 Diagonalized JT*J matrix: J[22,23](DSO) -8.583 -3.019 1.530 iso= -3.357 J[22,23](PSO) 8.592 2.917 -0.225 iso= 3.761 J[22,23](FC) 3.143 3.143 3.143 iso= 3.143 J[22,23](SD) 0.714 0.030 0.286 iso= 0.343 J[22,23](SD/FC) -2.190 2.040 0.150 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 1.676 5.111 4.884 iso= 3.890 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 4.073 12.014 -0.200 -0.186 0.012 11 H 4.073 0.000 -12.156 14.213 3.156 -0.213 12 H 12.014 -12.156 0.000 4.965 14.594 -0.243 13 H -0.200 14.213 4.965 0.000 -12.313 13.040 14 H -0.186 3.156 14.594 -12.313 0.000 4.202 15 H 0.012 -0.213 -0.243 13.040 4.202 0.000 16 H 0.000 -0.010 0.127 -0.234 -0.118 6.747 17 H 0.000 0.000 0.004 0.190 0.000 -0.529 18 H 0.000 0.000 0.000 -0.059 0.000 0.111 19 H 0.000 0.000 0.000 0.166 -0.042 0.854 20 H 0.000 -0.010 0.000 -0.899 -0.468 10.914 21 H 0.000 0.040 0.032 -0.397 -0.236 0.960 22 H 17.644 -2.450 -0.426 0.136 0.035 0.000 23 H 10.222 -1.863 -0.139 0.215 0.012 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 0.000 0.000 0.000 11 H -0.010 0.000 0.000 0.000 -0.010 0.040 12 H 0.127 0.004 0.000 0.000 0.000 0.032 13 H -0.234 0.190 -0.059 0.166 -0.899 -0.397 14 H -0.118 0.000 0.000 -0.042 -0.468 -0.236 15 H 6.747 -0.529 0.111 0.854 10.914 0.960 16 H 0.000 10.033 1.143 0.000 -2.156 1.169 17 H 10.033 0.000 5.838 1.105 1.149 -0.111 18 H 1.143 5.838 0.000 9.943 -3.942 -0.600 19 H 0.000 1.105 9.943 0.000 3.085 6.967 20 H -2.156 1.149 -3.942 3.085 0.000 -18.339 21 H 1.169 -0.111 -0.600 6.967 -18.339 0.000 22 H -0.000 0.000 0.000 0.000 0.000 0.000 23 H 0.000 0.000 0.000 0.000 0.000 0.000 22 H 23 H 10 H 17.644 10.222 11 H -2.450 -1.863 12 H -0.426 -0.139 13 H 0.136 0.215 14 H 0.035 0.012 15 H 0.000 0.000 16 H -0.000 0.000 17 H 0.000 0.000 18 H 0.000 0.000 19 H 0.000 0.000 20 H 0.000 0.000 21 H 0.000 0.000 22 H 0.000 3.890 23 H 3.890 0.000 NMR spin-spin coupling calculation done in 12.2 sec Maximum memory used throughout the entire PROP-calculation: 219.9 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 ... 381.741 sec (= 6.362 min) Startup calculation ... 7.875 sec (= 0.131 min) 2.1 % SCF iterations ... 122.159 sec (= 2.036 min) 32.0 % Property integrals ... 13.167 sec (= 0.219 min) 3.4 % SCF Response ... 225.248 sec (= 3.754 min) 59.0 % Property calculations ... 13.291 sec (= 0.222 min) 3.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 6 minutes 22 seconds 501 msec