***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:37:27 2026 * Host name: algochem-pc1 * Process ID: 23754 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4} *********************************** *************************************** 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 3.999173 -0.917502 0.853330 C 2.797630 -0.685809 0.267552 C 1.595488 -0.309679 0.975636 C 0.385357 -0.077152 0.376722 C -0.805779 0.297311 1.092264 C -2.046554 0.545728 0.557559 C -2.415398 0.482757 -0.840474 C -3.662107 0.742336 -1.307991 H 4.883391 -1.201784 0.263904 H 4.128186 -0.827734 1.944584 H 2.708997 -0.786151 -0.829814 H 1.671297 -0.205824 2.073947 H 0.325283 -0.184747 -0.720572 H -0.697611 0.391827 2.186932 H -2.855672 0.823832 1.255097 H -1.630573 0.206541 -1.565785 H -3.900316 0.683428 -2.380417 H -4.480796 1.022622 -0.624517 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.557342 -1.733828 1.612560 1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600 2 C 6.0000 0 12.011 3.015035 -0.585208 1.843685 3 C 6.0000 0 12.011 0.728219 -0.145796 0.711901 4 C 6.0000 0 12.011 -1.522702 0.561836 2.064080 5 C 6.0000 0 12.011 -3.867427 1.031276 1.053634 6 C 6.0000 0 12.011 -4.564441 0.912279 -1.588266 7 C 6.0000 0 12.011 -6.920379 1.402812 -2.471745 8 H 1.0000 0 1.008 9.228272 -2.271043 0.498706 9 H 1.0000 0 1.008 7.801141 -1.564191 3.674731 10 H 1.0000 0 1.008 5.119262 -1.485610 -1.568121 11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192 12 H 1.0000 0 1.008 0.614696 -0.349121 -1.361684 13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703 14 H 1.0000 0 1.008 -5.396438 1.556817 2.371790 15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958905 16 H 1.0000 0 1.008 -7.370529 1.291492 -4.498336 17 H 1.0000 0 1.008 -8.467477 1.932476 -1.180166 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356658797333 0.00000000 0.00000000 C 2 1 0 1.444992081681 124.72839016 0.00000000 C 3 2 1 1.370103580860 124.38642381 179.99139360 C 4 3 2 1.439106619618 123.90823427 180.01036268 C 5 4 3 1.373733250504 126.94897564 179.94222742 C 6 5 4 1.447241345549 126.75004851 0.00000000 C 7 6 5 1.356553254838 123.97389601 180.11171589 H 1 2 3 1.100036697808 121.64671618 180.00151414 H 1 2 3 1.102514372019 121.13808848 0.00000000 H 2 1 3 1.105502810313 118.95406019 179.99289570 H 3 2 1 1.105811881934 117.00803413 0.00000000 H 4 3 2 1.104191872791 117.76947785 0.00000000 H 5 4 3 1.104052363207 115.73250257 359.95309959 H 6 5 4 1.103889955650 117.49247153 180.01893082 H 7 6 5 1.103776066964 117.67454321 0.09345965 H 8 7 6 1.100141448006 121.64808966 179.96629263 H 8 7 6 1.102700607233 121.15457967 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.563713584135 0.00000000 0.00000000 C 2 1 0 2.730639300061 124.72839016 0.00000000 C 3 2 1 2.589120542931 124.38642381 179.99139360 C 4 3 2 2.719517388592 123.90823427 180.01036268 C 5 4 3 2.595979624513 126.94897564 179.94222742 C 6 5 4 2.734889792775 126.75004851 0.00000000 C 7 6 5 2.563514137723 123.97389601 180.11171589 H 1 2 3 2.078768096120 121.64671618 180.00151414 H 1 2 3 2.083450221829 121.13808848 0.00000000 H 2 1 3 2.089097551771 118.95406019 179.99289570 H 3 2 1 2.089681612492 117.00803413 0.00000000 H 4 3 2 2.086620238876 117.76947785 0.00000000 H 5 4 3 2.086356603971 115.73250257 359.95309959 H 6 5 4 2.086049698164 117.49247153 180.01893082 H 7 6 5 2.085834479738 117.67454321 0.09345965 H 8 7 6 2.078966045307 121.64808966 179.96629263 H 8 7 6 2.083802155380 121.15457967 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ---------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 18 Number of basis functions ... 1110 Number of shells ... 350 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 ... 5640 # of shells in Aux-J ... 1300 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5640 # of shells in Aux-JK ... 1300 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5640 # of shells in Aux-C ... 1300 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 350 => 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 ... 61425 Shell pairs after pre-screening ... 38949 Total number of primitive shell pairs ... 115706 Primitive shell pairs kept ... 58165 la=0 lb=0: 5837 shell pairs la=1 lb=0: 9324 shell pairs la=1 lb=1: 3824 shell pairs la=2 lb=0: 5666 shell pairs la=2 lb=1: 4587 shell pairs la=2 lb=2: 1405 shell pairs la=3 lb=0: 2705 shell pairs la=3 lb=1: 2172 shell pairs la=3 lb=2: 1286 shell pairs la=3 lb=3: 328 shell pairs la=4 lb=0: 704 shell pairs la=4 lb=1: 562 shell pairs la=4 lb=2: 357 shell pairs la=4 lb=3: 166 shell pairs la=4 lb=4: 26 shell pairs Checking whether 4 symmetric matrices of dimension 1110 fit in memory :Max Core in MB = 4096.00 MB in use = 55.10 MB left = 4040.90 MB needed = 18.82 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558387573460 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.365e-06 Time for diagonalization ... 0.090 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.054 sec Total time needed ... 0.150 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 ... 84828 Total number of batches ... 1336 Average number of points per batch ... 63 Average number of grid points per atom ... 4713 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.5 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 .... 5640 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 1110 Nuclear Repulsion ENuc .... 299.5583875735 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 57.998641836 EX = -43.727810412 EC = -1.855751838 EX+EC = -45.583562251 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.2 sec Maximum memory used throughout the entire GUESS-calculation: 95.6 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 -310.3249473497108966 0.00e+00 7.10e-04 2.83e-02 1.50e-01 0.700 2.7 Warning: op=0 Small HOMO/LUMO gap ( 0.086) - skipping pre-diagonalization Will do a full diagonalization 2 -310.4161942558320106 -9.12e-02 5.33e-04 1.71e-02 7.37e-02 0.700 2.9 ***Turning on AO-DIIS*** 3 -310.4515120378873689 -3.53e-02 2.28e-04 7.03e-03 2.43e-02 0.700 2.6 4 -310.4712497377724958 -1.97e-02 3.85e-04 1.29e-02 9.54e-03 0.000 2.9 5 -310.5149061550736178 -4.37e-02 8.40e-05 1.93e-03 6.38e-03 0.000 2.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -310.5153649545774215 -4.59e-04 3.41e-05 9.03e-04 1.95e-03 2.6 *** Restarting incremental Fock matrix formation *** 7 -310.5154034397911573 -3.85e-05 3.41e-05 7.63e-04 3.75e-04 2.6 8 -310.5153888686360233 1.46e-05 1.38e-05 5.69e-04 1.23e-03 2.2 9 -310.5154098598444534 -2.10e-05 9.78e-06 2.30e-04 1.94e-04 2.1 10 -310.5154083013945865 1.56e-06 4.26e-06 1.49e-04 2.56e-04 2.1 11 -310.5154104839741649 -2.18e-06 3.46e-06 1.09e-04 6.09e-05 2.0 12 -310.5154105996573435 -1.16e-07 2.00e-06 7.71e-05 1.09e-04 2.2 13 -310.5154106676541232 -6.80e-08 1.71e-06 6.12e-05 4.07e-05 2.1 14 -310.5154103332753266 3.34e-07 1.08e-06 4.54e-05 7.42e-05 2.0 15 -310.5154107010350799 -3.68e-07 6.07e-07 1.41e-05 4.87e-06 2.0 16 -310.5154109260057567 -2.25e-07 5.16e-07 1.21e-05 7.38e-06 2.0 17 -310.5154108808054616 4.52e-08 1.11e-06 3.29e-05 1.87e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.51541079992558 Eh -8449.55389 eV Components: Nuclear Repulsion : 299.55838757346032 Eh 8151.39813 eV Electronic Energy : -610.07379837338590 Eh -16600.95203 eV One Electron Energy: -1009.98552610796514 Eh -27483.10338 eV Two Electron Energy: 399.91172773457930 Eh 10882.15135 eV Virial components: Potential Energy : -619.23798404881472 Eh -16850.32220 eV Kinetic Energy : 308.72257324888920 Eh 8400.76830 eV Virial Ratio : 2.00580727716852 DFT components: N(Alpha) : 29.000033863302 electrons N(Beta) : 29.000033863302 electrons N(Total) : 58.000067726603 electrons E(X) : -44.689588740140 Eh E(C) : -1.860413233693 Eh E(XC) : -46.550001973834 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5200e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2921e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1114e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9462e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8659e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.5721e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.901533 -269.4344 1 2.0000 -9.901265 -269.4271 2 2.0000 -9.901003 -269.4200 3 2.0000 -9.900976 -269.4192 4 2.0000 -9.900755 -269.4132 5 2.0000 -9.899867 -269.3891 6 2.0000 -9.892266 -269.1823 7 2.0000 -9.891753 -269.1683 8 2.0000 -0.753254 -20.4971 9 2.0000 -0.728229 -19.8161 10 2.0000 -0.690620 -18.7927 11 2.0000 -0.645788 -17.5728 12 2.0000 -0.571202 -15.5432 13 2.0000 -0.531710 -14.4686 14 2.0000 -0.503239 -13.6938 15 2.0000 -0.480753 -13.0819 16 2.0000 -0.440139 -11.9768 17 2.0000 -0.424727 -11.5574 18 2.0000 -0.398820 -10.8524 19 2.0000 -0.378216 -10.2918 20 2.0000 -0.355539 -9.6747 21 2.0000 -0.343074 -9.3355 22 2.0000 -0.335087 -9.1182 23 2.0000 -0.318987 -8.6801 24 2.0000 -0.315411 -8.5828 25 2.0000 -0.298641 -8.1264 26 2.0000 -0.289511 -7.8780 27 2.0000 -0.244323 -6.6484 28 2.0000 -0.188383 -5.1261 29 0.0000 -0.099951 -2.7198 30 0.0000 -0.043346 -1.1795 31 0.0000 -0.009001 -0.2449 32 0.0000 -0.000467 -0.0127 33 0.0000 0.000055 0.0015 34 0.0000 0.004674 0.1272 35 0.0000 0.017557 0.4777 36 0.0000 0.018748 0.5102 37 0.0000 0.034167 0.9297 38 0.0000 0.043778 1.1912 39 0.0000 0.045124 1.2279 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.214683 1 C : -0.063406 2 C : -0.071034 3 C : -0.077950 4 C : -0.056190 5 C : -0.067881 6 C : -0.078310 7 C : -0.213151 8 H : 0.107086 9 H : 0.092456 10 H : 0.085232 11 H : 0.065402 12 H : 0.053020 13 H : 0.079657 14 H : 0.079413 15 H : 0.081122 16 H : 0.104765 17 H : 0.094451 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.227357 s : 3.227357 pz : 0.989533 p : 2.920924 px : 0.968291 py : 0.963100 dz2 : 0.018180 d : 0.060658 dxz : 0.017745 dyz : 0.002944 dx2y2 : 0.009917 dxy : 0.011871 f0 : 0.000891 f : 0.005320 f+1 : 0.001166 f-1 : 0.000122 f+2 : 0.000730 f-2 : 0.000571 f+3 : 0.000813 f-3 : 0.001028 g0 : 0.000108 g : 0.000424 g+1 : 0.000077 g-1 : 0.000016 g+2 : 0.000038 g-2 : 0.000010 g+3 : 0.000057 g-3 : 0.000069 g+4 : 0.000023 g-4 : 0.000027 1 C s : 3.169736 s : 3.169736 pz : 0.951304 p : 2.775888 px : 0.892963 py : 0.931620 dz2 : 0.029646 d : 0.109262 dxz : 0.023409 dyz : 0.005420 dx2y2 : 0.021701 dxy : 0.029087 f0 : 0.000966 f : 0.008024 f+1 : 0.002336 f-1 : 0.000226 f+2 : 0.000940 f-2 : 0.000837 f+3 : 0.001313 f-3 : 0.001408 g0 : 0.000113 g : 0.000496 g+1 : 0.000082 g-1 : 0.000020 g+2 : 0.000044 g-2 : 0.000014 g+3 : 0.000075 g-3 : 0.000080 g+4 : 0.000037 g-4 : 0.000032 2 C s : 3.172928 s : 3.172928 pz : 0.938791 p : 2.780520 px : 0.909531 py : 0.932198 dz2 : 0.029183 d : 0.109188 dxz : 0.023707 dyz : 0.005468 dx2y2 : 0.021727 dxy : 0.029103 f0 : 0.000988 f : 0.007916 f+1 : 0.002277 f-1 : 0.000230 f+2 : 0.000923 f-2 : 0.000769 f+3 : 0.001317 f-3 : 0.001412 g0 : 0.000111 g : 0.000483 g+1 : 0.000081 g-1 : 0.000020 g+2 : 0.000043 g-2 : 0.000013 g+3 : 0.000072 g-3 : 0.000076 g+4 : 0.000035 g-4 : 0.000031 3 C s : 3.179988 s : 3.179988 pz : 0.947569 p : 2.779021 px : 0.896045 py : 0.935407 dz2 : 0.028804 d : 0.110449 dxz : 0.025143 dyz : 0.005569 dx2y2 : 0.022155 dxy : 0.028778 f0 : 0.000992 f : 0.008004 f+1 : 0.002283 f-1 : 0.000238 f+2 : 0.000948 f-2 : 0.000817 f+3 : 0.001313 f-3 : 0.001412 g0 : 0.000113 g : 0.000489 g+1 : 0.000080 g-1 : 0.000021 g+2 : 0.000044 g-2 : 0.000013 g+3 : 0.000074 g-3 : 0.000078 g+4 : 0.000036 g-4 : 0.000031 4 C s : 3.177671 s : 3.177671 pz : 0.964846 p : 2.764020 px : 0.860519 py : 0.938655 dz2 : 0.028383 d : 0.106046 dxz : 0.023030 dyz : 0.005558 dx2y2 : 0.020594 dxy : 0.028481 f0 : 0.000994 f : 0.007969 f+1 : 0.002124 f-1 : 0.000211 f+2 : 0.001008 f-2 : 0.000830 f+3 : 0.001355 f-3 : 0.001447 g0 : 0.000109 g : 0.000484 g+1 : 0.000083 g-1 : 0.000019 g+2 : 0.000042 g-2 : 0.000015 g+3 : 0.000071 g-3 : 0.000074 g+4 : 0.000038 g-4 : 0.000032 5 C s : 3.181106 s : 3.181106 pz : 0.901590 p : 2.771977 px : 0.924900 py : 0.945487 dz2 : 0.021067 d : 0.106450 dxz : 0.038271 dyz : 0.018642 dx2y2 : 0.011516 dxy : 0.016954 f0 : 0.001269 f : 0.007871 f+1 : 0.002081 f-1 : 0.000978 f+2 : 0.001037 f-2 : 0.000722 f+3 : 0.000796 f-3 : 0.000988 g0 : 0.000096 g : 0.000477 g+1 : 0.000101 g-1 : 0.000040 g+2 : 0.000051 g-2 : 0.000030 g+3 : 0.000046 g-3 : 0.000058 g+4 : 0.000027 g-4 : 0.000028 6 C s : 3.181074 s : 3.181074 pz : 0.929937 p : 2.776598 px : 0.912858 py : 0.933803 dz2 : 0.020880 d : 0.112106 dxz : 0.041539 dyz : 0.019114 dx2y2 : 0.013225 dxy : 0.017347 f0 : 0.001302 f : 0.008035 f+1 : 0.002104 f-1 : 0.001008 f+2 : 0.001082 f-2 : 0.000696 f+3 : 0.000820 f-3 : 0.001024 g0 : 0.000098 g : 0.000497 g+1 : 0.000102 g-1 : 0.000041 g+2 : 0.000056 g-2 : 0.000035 g+3 : 0.000043 g-3 : 0.000055 g+4 : 0.000033 g-4 : 0.000032 7 C s : 3.225775 s : 3.225775 pz : 1.016023 p : 2.920550 px : 0.947410 py : 0.957117 dz2 : 0.014554 d : 0.061057 dxz : 0.022731 dyz : 0.003445 dx2y2 : 0.008812 dxy : 0.011515 f0 : 0.000820 f : 0.005345 f+1 : 0.001170 f-1 : 0.000109 f+2 : 0.000824 f-2 : 0.000562 f+3 : 0.000825 f-3 : 0.001036 g0 : 0.000093 g : 0.000425 g+1 : 0.000089 g-1 : 0.000011 g+2 : 0.000047 g-2 : 0.000019 g+3 : 0.000046 g-3 : 0.000058 g+4 : 0.000031 g-4 : 0.000031 8 H s : 0.844866 s : 0.844866 pz : 0.011568 p : 0.044250 px : 0.013589 py : 0.019093 dz2 : 0.000936 d : 0.003769 dxz : 0.000680 dyz : 0.000366 dx2y2 : 0.000789 dxy : 0.000999 f0 : 0.000001 f : 0.000029 f+1 : 0.000008 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000006 f-3 : 0.000005 9 H s : 0.858598 s : 0.858598 pz : 0.015641 p : 0.045119 px : 0.011325 py : 0.018152 dz2 : 0.000779 d : 0.003798 dxz : 0.001441 dyz : 0.001421 dx2y2 : 0.000071 dxy : 0.000086 f0 : 0.000003 f : 0.000029 f+1 : 0.000010 f-1 : 0.000014 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.867095 s : 0.867095 pz : 0.014783 p : 0.043787 px : 0.012040 py : 0.016963 dz2 : 0.000675 d : 0.003858 dxz : 0.001531 dyz : 0.001427 dx2y2 : 0.000108 dxy : 0.000118 f0 : 0.000002 f : 0.000028 f+1 : 0.000010 f-1 : 0.000013 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.885731 s : 0.885731 pz : 0.015650 p : 0.044852 px : 0.012016 py : 0.017185 dz2 : 0.000709 d : 0.003985 dxz : 0.001566 dyz : 0.001468 dx2y2 : 0.000120 dxy : 0.000123 f0 : 0.000003 f : 0.000030 f+1 : 0.000011 f-1 : 0.000014 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.894046 s : 0.894046 pz : 0.016623 p : 0.048868 px : 0.014506 py : 0.017739 dz2 : 0.000734 d : 0.004035 dxz : 0.001580 dyz : 0.001464 dx2y2 : 0.000142 dxy : 0.000115 f0 : 0.000003 f : 0.000030 f+1 : 0.000011 f-1 : 0.000014 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.870653 s : 0.870653 pz : 0.015042 p : 0.045728 px : 0.012589 py : 0.018097 dz2 : 0.000683 d : 0.003932 dxz : 0.001512 dyz : 0.001484 dx2y2 : 0.000123 dxy : 0.000131 f0 : 0.000002 f : 0.000030 f+1 : 0.000011 f-1 : 0.000014 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.871155 s : 0.871155 pz : 0.013053 p : 0.045456 px : 0.013992 py : 0.018412 dz2 : 0.001175 d : 0.003946 dxz : 0.000586 dyz : 0.000591 dx2y2 : 0.000729 dxy : 0.000866 f0 : 0.000003 f : 0.000030 f+1 : 0.000007 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000005 f-3 : 0.000004 15 H s : 0.867624 s : 0.867624 pz : 0.012805 p : 0.047297 px : 0.016792 py : 0.017700 dz2 : 0.001224 d : 0.003929 dxz : 0.000601 dyz : 0.000603 dx2y2 : 0.000715 dxy : 0.000787 f0 : 0.000004 f : 0.000028 f+1 : 0.000006 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000003 16 H s : 0.846734 s : 0.846734 pz : 0.014278 p : 0.044699 px : 0.011637 py : 0.018784 dz2 : 0.000842 d : 0.003774 dxz : 0.001322 dyz : 0.001367 dx2y2 : 0.000105 dxy : 0.000138 f0 : 0.000004 f : 0.000029 f+1 : 0.000007 f-1 : 0.000013 f+2 : 0.000001 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.856965 s : 0.856965 pz : 0.013434 p : 0.044756 px : 0.013173 py : 0.018149 dz2 : 0.001094 d : 0.003799 dxz : 0.000596 dyz : 0.000482 dx2y2 : 0.000745 dxy : 0.000883 f0 : 0.000003 f : 0.000029 f+1 : 0.000007 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 : 0.264265 1 C : 0.043909 2 C : 0.082671 3 C : 0.079924 4 C : 0.076744 5 C : 0.079068 6 C : 0.047109 7 C : 0.267154 8 H : -0.112372 9 H : -0.109532 10 H : -0.082988 11 H : -0.078872 12 H : -0.085583 13 H : -0.079944 14 H : -0.081865 15 H : -0.089320 16 H : -0.111995 17 H : -0.108375 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.627349 s : 2.627349 pz : 0.964846 p : 2.742924 px : 0.987577 py : 0.790502 dz2 : 0.100381 d : 0.333332 dxz : 0.114359 dyz : 0.013411 dx2y2 : 0.056888 dxy : 0.048292 f0 : 0.003986 f : 0.030427 f+1 : 0.009637 f-1 : 0.000868 f+2 : 0.004842 f-2 : 0.003601 f+3 : 0.003474 f-3 : 0.004018 g0 : 0.000236 g : 0.001703 g+1 : 0.000099 g-1 : 0.000037 g+2 : 0.000293 g-2 : 0.000077 g+3 : 0.000217 g-3 : 0.000218 g+4 : 0.000263 g-4 : 0.000263 1 C s : 2.614687 s : 2.614687 pz : 0.957124 p : 2.747133 px : 0.998517 py : 0.791492 dz2 : 0.152454 d : 0.542847 dxz : 0.149689 dyz : 0.026191 dx2y2 : 0.102350 dxy : 0.112163 f0 : 0.004795 f : 0.048891 f+1 : 0.017191 f-1 : 0.001485 f+2 : 0.006769 f-2 : 0.006820 f+3 : 0.005932 f-3 : 0.005898 g0 : 0.000310 g : 0.002533 g+1 : 0.000177 g-1 : 0.000037 g+2 : 0.000415 g-2 : 0.000130 g+3 : 0.000362 g-3 : 0.000338 g+4 : 0.000416 g-4 : 0.000350 2 C s : 2.607776 s : 2.607776 pz : 0.952512 p : 2.727713 px : 0.989919 py : 0.785282 dz2 : 0.150270 d : 0.530322 dxz : 0.145371 dyz : 0.026313 dx2y2 : 0.100334 dxy : 0.108035 f0 : 0.004832 f : 0.049024 f+1 : 0.017361 f-1 : 0.001513 f+2 : 0.006554 f-2 : 0.006455 f+3 : 0.006173 f-3 : 0.006135 g0 : 0.000307 g : 0.002494 g+1 : 0.000180 g-1 : 0.000046 g+2 : 0.000402 g-2 : 0.000126 g+3 : 0.000352 g-3 : 0.000331 g+4 : 0.000406 g-4 : 0.000344 3 C s : 2.603448 s : 2.603448 pz : 0.955897 p : 2.734637 px : 0.990374 py : 0.788365 dz2 : 0.150447 d : 0.529918 dxz : 0.145973 dyz : 0.027113 dx2y2 : 0.099382 dxy : 0.107003 f0 : 0.004914 f : 0.049568 f+1 : 0.017453 f-1 : 0.001551 f+2 : 0.006676 f-2 : 0.006806 f+3 : 0.006102 f-3 : 0.006065 g0 : 0.000311 g : 0.002505 g+1 : 0.000183 g-1 : 0.000048 g+2 : 0.000400 g-2 : 0.000129 g+3 : 0.000355 g-3 : 0.000331 g+4 : 0.000407 g-4 : 0.000342 4 C s : 2.605685 s : 2.605685 pz : 0.953287 p : 2.737187 px : 0.992253 py : 0.791647 dz2 : 0.144234 d : 0.529644 dxz : 0.143420 dyz : 0.026164 dx2y2 : 0.103752 dxy : 0.112074 f0 : 0.005141 f : 0.048197 f+1 : 0.015802 f-1 : 0.001577 f+2 : 0.006954 f-2 : 0.006566 f+3 : 0.006066 f-3 : 0.006092 g0 : 0.000311 g : 0.002541 g+1 : 0.000163 g-1 : 0.000039 g+2 : 0.000406 g-2 : 0.000133 g+3 : 0.000377 g-3 : 0.000339 g+4 : 0.000420 g-4 : 0.000354 5 C s : 2.607899 s : 2.607899 pz : 0.962835 p : 2.737133 px : 0.983457 py : 0.790841 dz2 : 0.126321 d : 0.525705 dxz : 0.196702 dyz : 0.075097 dx2y2 : 0.061929 dxy : 0.065657 f0 : 0.007750 f : 0.047689 f+1 : 0.015546 f-1 : 0.006201 f+2 : 0.006400 f-2 : 0.004085 f+3 : 0.003572 f-3 : 0.004134 g0 : 0.000449 g : 0.002506 g+1 : 0.000321 g-1 : 0.000214 g+2 : 0.000377 g-2 : 0.000169 g+3 : 0.000219 g-3 : 0.000241 g+4 : 0.000259 g-4 : 0.000257 6 C s : 2.612330 s : 2.612330 pz : 0.963454 p : 2.749336 px : 0.994475 py : 0.791407 dz2 : 0.129140 d : 0.539583 dxz : 0.202601 dyz : 0.076532 dx2y2 : 0.064448 dxy : 0.066862 f0 : 0.008425 f : 0.049128 f+1 : 0.015402 f-1 : 0.006622 f+2 : 0.006751 f-2 : 0.003970 f+3 : 0.003659 f-3 : 0.004298 g0 : 0.000450 g : 0.002513 g+1 : 0.000296 g-1 : 0.000221 g+2 : 0.000361 g-2 : 0.000167 g+3 : 0.000221 g-3 : 0.000239 g+4 : 0.000284 g-4 : 0.000273 7 C s : 2.627054 s : 2.627054 pz : 0.967605 p : 2.738339 px : 0.983139 py : 0.787595 dz2 : 0.083774 d : 0.335189 dxz : 0.130856 dyz : 0.013536 dx2y2 : 0.057089 dxy : 0.049934 f0 : 0.004151 f : 0.030555 f+1 : 0.008793 f-1 : 0.001237 f+2 : 0.005522 f-2 : 0.003151 f+3 : 0.003513 f-3 : 0.004188 g0 : 0.000232 g : 0.001709 g+1 : 0.000087 g-1 : 0.000021 g+2 : 0.000282 g-2 : 0.000087 g+3 : 0.000236 g-3 : 0.000223 g+4 : 0.000274 g-4 : 0.000265 8 H s : 0.814147 s : 0.814147 pz : 0.076561 p : 0.238709 px : 0.090173 py : 0.071975 dz2 : 0.013643 d : 0.057915 dxz : 0.013206 dyz : 0.005816 dx2y2 : 0.012179 dxy : 0.013070 f0 : 0.000118 f : 0.001601 f+1 : 0.000463 f-1 : 0.000052 f+2 : 0.000245 f-2 : 0.000251 f+3 : 0.000250 f-3 : 0.000223 9 H s : 0.811492 s : 0.811492 pz : 0.115837 p : 0.238371 px : 0.056038 py : 0.066495 dz2 : 0.016858 d : 0.058078 dxz : 0.021578 dyz : 0.018596 dx2y2 : 0.000482 dxy : 0.000564 f0 : 0.000428 f : 0.001591 f+1 : 0.000574 f-1 : 0.000511 f+2 : 0.000032 f-2 : 0.000044 f+3 : 0.000000 f-3 : 0.000001 10 H s : 0.794212 s : 0.794212 pz : 0.116619 p : 0.228029 px : 0.051794 py : 0.059616 dz2 : 0.017827 d : 0.059139 dxz : 0.021980 dyz : 0.018221 dx2y2 : 0.000539 dxy : 0.000572 f0 : 0.000446 f : 0.001609 f+1 : 0.000599 f-1 : 0.000505 f+2 : 0.000024 f-2 : 0.000034 f+3 : 0.000001 f-3 : 0.000000 11 H s : 0.789940 s : 0.789940 pz : 0.117054 p : 0.227803 px : 0.050475 py : 0.060274 dz2 : 0.017931 d : 0.059508 dxz : 0.022065 dyz : 0.018521 dx2y2 : 0.000486 dxy : 0.000506 f0 : 0.000444 f : 0.001621 f+1 : 0.000604 f-1 : 0.000518 f+2 : 0.000023 f-2 : 0.000031 f+3 : 0.000001 f-3 : 0.000001 12 H s : 0.786500 s : 0.786500 pz : 0.118334 p : 0.237544 px : 0.057612 py : 0.061598 dz2 : 0.017888 d : 0.059911 dxz : 0.022302 dyz : 0.018642 dx2y2 : 0.000589 dxy : 0.000491 f0 : 0.000439 f : 0.001628 f+1 : 0.000613 f-1 : 0.000523 f+2 : 0.000022 f-2 : 0.000029 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.788461 s : 0.788461 pz : 0.115417 p : 0.230006 px : 0.051938 py : 0.062651 dz2 : 0.018002 d : 0.059842 dxz : 0.021932 dyz : 0.018652 dx2y2 : 0.000620 dxy : 0.000635 f0 : 0.000453 f : 0.001635 f+1 : 0.000596 f-1 : 0.000521 f+2 : 0.000028 f-2 : 0.000036 f+3 : 0.000001 f-3 : 0.000001 14 H s : 0.790114 s : 0.790114 pz : 0.077126 p : 0.230273 px : 0.086178 py : 0.066969 dz2 : 0.016407 d : 0.059841 dxz : 0.013381 dyz : 0.007824 dx2y2 : 0.010969 dxy : 0.011260 f0 : 0.000194 f : 0.001638 f+1 : 0.000455 f-1 : 0.000082 f+2 : 0.000276 f-2 : 0.000295 f+3 : 0.000180 f-3 : 0.000157 15 H s : 0.791440 s : 0.791440 pz : 0.080165 p : 0.236829 px : 0.092363 py : 0.064301 dz2 : 0.016997 d : 0.059435 dxz : 0.013122 dyz : 0.008149 dx2y2 : 0.010628 dxy : 0.010539 f0 : 0.000221 f : 0.001616 f+1 : 0.000437 f-1 : 0.000090 f+2 : 0.000274 f-2 : 0.000289 f+3 : 0.000163 f-3 : 0.000143 16 H s : 0.814258 s : 0.814258 pz : 0.112752 p : 0.238293 px : 0.057461 py : 0.068080 dz2 : 0.017086 d : 0.057845 dxz : 0.020402 dyz : 0.017998 dx2y2 : 0.001127 dxy : 0.001232 f0 : 0.000452 f : 0.001599 f+1 : 0.000509 f-1 : 0.000472 f+2 : 0.000073 f-2 : 0.000089 f+3 : 0.000002 f-3 : 0.000003 17 H s : 0.810887 s : 0.810887 pz : 0.083521 p : 0.237868 px : 0.085272 py : 0.069075 dz2 : 0.015751 d : 0.058030 dxz : 0.012423 dyz : 0.007440 dx2y2 : 0.011072 dxy : 0.011344 f0 : 0.000177 f : 0.001589 f+1 : 0.000432 f-1 : 0.000068 f+2 : 0.000266 f-2 : 0.000280 f+3 : 0.000195 f-3 : 0.000171 ***************************** * 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 6.2147 6.0000 -0.2147 3.9046 3.9046 -0.0000 1 C 6.0634 6.0000 -0.0634 3.9473 3.9473 0.0000 2 C 6.0710 6.0000 -0.0710 3.9653 3.9653 -0.0000 3 C 6.0779 6.0000 -0.0779 3.9722 3.9722 -0.0000 4 C 6.0562 6.0000 -0.0562 3.9260 3.9260 0.0000 5 C 6.0679 6.0000 -0.0679 3.9300 3.9300 0.0000 6 C 6.0783 6.0000 -0.0783 3.9600 3.9600 -0.0000 7 C 6.2132 6.0000 -0.2132 3.9004 3.9004 -0.0000 8 H 0.8929 1.0000 0.1071 1.0244 1.0244 -0.0000 9 H 0.9075 1.0000 0.0925 1.0381 1.0381 -0.0000 10 H 0.9148 1.0000 0.0852 1.0335 1.0335 0.0000 11 H 0.9346 1.0000 0.0654 1.0509 1.0509 -0.0000 12 H 0.9470 1.0000 0.0530 1.0678 1.0678 0.0000 13 H 0.9203 1.0000 0.0797 1.0403 1.0403 0.0000 14 H 0.9206 1.0000 0.0794 1.0403 1.0403 0.0000 15 H 0.9189 1.0000 0.0811 1.0419 1.0419 -0.0000 16 H 0.8952 1.0000 0.1048 1.0293 1.0293 -0.0000 17 H 0.9055 1.0000 0.0945 1.0390 1.0390 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7072 B( 0-C , 8-H ) : 0.9829 B( 0-C , 9-H ) : 0.9961 B( 1-C , 2-C ) : 1.1703 B( 1-C , 10-H ) : 0.9871 B( 2-C , 3-C ) : 1.5913 B( 2-C , 11-H ) : 0.9930 B( 3-C , 4-C ) : 1.2021 B( 3-C , 12-H ) : 0.9957 B( 4-C , 5-C ) : 1.5553 B( 4-C , 13-H ) : 0.9978 B( 5-C , 6-C ) : 1.1811 B( 5-C , 14-H ) : 0.9949 B( 6-C , 7-C ) : 1.7114 B( 6-C , 15-H ) : 0.9902 B( 7-C , 16-H ) : 0.9892 B( 7-C , 17-H ) : 0.9913 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 42 sec Total time .... 42.419 sec Sum of individual times .... 40.839 sec ( 96.3%) SCF preparation .... 0.561 sec ( 1.3%) Fock matrix formation .... 35.356 sec ( 83.3%) Startup .... 0.160 sec ( 0.5% of F) Split-RI-J .... 29.175 sec ( 82.5% of F) XC integration .... 6.932 sec ( 19.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.093 sec ( 15.8% of XC) Density eval. .... 2.089 sec ( 30.1% of XC) XC-Functional eval. .... 0.048 sec ( 0.7% of XC) XC-Potential eval. .... 3.226 sec ( 46.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.545 sec ( 1.3%) Total Energy calculation .... 0.218 sec ( 0.5%) Population analysis .... 0.166 sec ( 0.4%) Orbital Transformation .... 0.532 sec ( 1.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.862 sec ( 4.4%) SOSCF solution .... 1.597 sec ( 3.8%) Finished LeanSCF after 42.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 123.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1110 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 ( 10 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 10 nuclei) Geometric perturbations ... NO ( 18 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0298, 0.0153, 0.4509) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.7 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.5 sec) Property integrals calculated in 3.4 sec Maximum memory used throughout the entire PROPINT-calculation: 127.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.515410799926 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1110 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 ... -0.029806 0.015274 0.450914 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 54 perturbations) Nucleus-orbit perturbations ... YES ( 21 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 49 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 21 Total number of triplet perturbations ... 49 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 ... 1110 Dimension of the CPSCF-problem ... 31349 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 21 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.9255e-17 ( 0.7 sec 21/ 21 done) CP-SCF equations solved in 0.7 sec Response densities calculated in 0.5 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1110 Dimension of the CPSCF-problem ... 31349 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 49 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.5242e-01 ( 8.0 sec 0/ 49 done) ITERATION 1: ||err||_max = 1.0793e-01 ( 7.9 sec 0/ 49 done) ITERATION 2: ||err||_max = 4.0385e-02 ( 8.2 sec 0/ 49 done) ITERATION 3: ||err||_max = 9.1415e-03 ( 8.2 sec 0/ 49 done) ITERATION 4: ||err||_max = 1.5697e-03 ( 8.0 sec 10/ 49 done) ITERATION 5: ||err||_max = 3.4265e-04 ( 6.6 sec 35/ 49 done) ITERATION 6: ||err||_max = 5.3065e-05 ( 2.4 sec 49/ 49 done) CP-SCF equations solved in 49.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1027.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1110 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 ... -0.029806 0.015274 0.450914 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 ( 10 nuclei, 30 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 : -310.5154107999255757 Eh Basis : AO X Y Z Electronic contribution: -0.283488910 0.147049856 0.728795566 Nuclear contribution : 0.290752590 -0.148998353 -0.734378835 ----------------------------------------- Total Dipole Moment : 0.007263680 -0.001948497 -0.005583269 ----------------------------------------- Magnitude (a.u.) : 0.009366460 Magnitude (Debye) : 0.023807650 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.302266 0.021754 0.020293 Rotational constants in MHz : 9061.712767 652.164868 608.380346 Dipole components along the rotational axes: x,y,z [a.u.] : -0.006141 -0.007058 -0.000448 x,y,z [Debye]: -0.015610 -0.017939 -0.001140 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 30 ---- Number of nuclear pairs to calculate DSO terms: 30 Number of nuclear pairs to calculate PSO terms: 30 Number of nuclear pairs to calculate FC terms: 30 Number of nuclear pairs to calculate SD terms: 30 Number of nuclear pairs to calculate SD/FC terms: 30 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.2 sec) Processing PSO nuclear pairs ... done ( 1.1 sec) Processing SD/FC nuclear pairs ... done ( 2.1 sec) ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.9575 -0.0822 -1.0748 -1.0887 -6.3849 1.3573 -10.1027 3.5889 2.9861 Paramagnetic contribution to J (Hz): 7.2210 -0.3151 0.8139 0.5461 5.3403 -0.9311 8.5392 -2.8407 -0.9677 Fermi-contact contribution to J (Hz): 2.5220 0.0000 0.0000 0.0000 2.5220 0.0000 0.0000 0.0000 2.5220 Spin-dipolar contribution to J (Hz): 0.7717 -0.0849 1.2777 -0.3420 -0.0921 -0.2258 -1.0217 0.3425 0.6576 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.7197 1.2758 -0.3603 1.2758 3.2362 -0.4824 -0.3603 -0.4824 -1.5167 Total spin-spin coupling tensor J (Hz): 1.8375 0.7935 0.6565 0.3912 4.6215 -0.2820 -2.9456 0.6084 3.6813 Diagonalized JT*J matrix: J[8,9](DSO) -8.260 -6.804 4.708 iso= -3.452 J[8,9](PSO) 8.387 5.578 -2.371 iso= 3.865 J[8,9](FC) 2.522 2.522 2.522 iso= 2.522 J[8,9](SD) 0.862 -0.151 0.626 iso= 0.446 J[8,9](SD/FC) -2.058 3.605 -1.547 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 1.452 4.750 3.938 iso= 3.380 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4692 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.8159 -0.9124 -0.5488 -0.1521 -1.5798 0.0894 6.2738 -1.5972 -2.0426 Paramagnetic contribution to J (Hz): -1.3330 0.7949 1.6293 -0.0239 1.1118 -0.3789 -5.7191 1.4377 1.3622 Fermi-contact contribution to J (Hz): 10.5490 0.0000 0.0000 0.0000 10.5490 0.0000 0.0000 0.0000 10.5490 Spin-dipolar contribution to J (Hz): 0.1216 -0.0999 -0.3121 -0.0133 -0.1250 0.1002 0.4591 -0.0906 0.0639 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1868 0.0533 -0.2903 0.0533 0.1580 0.0565 -0.2903 0.0565 0.0287 Total spin-spin coupling tensor J (Hz): 10.9667 -0.1642 0.4781 -0.1361 10.1139 -0.1328 0.7235 -0.1935 9.9612 Diagonalized JT*J matrix: J[8,10](DSO) -3.628 -1.627 3.449 iso= -0.602 J[8,10](PSO) 2.503 1.148 -2.510 iso= 0.380 J[8,10](FC) 10.549 10.549 10.549 iso= 10.549 J[8,10](SD) 0.024 -0.140 0.176 iso= 0.020 J[8,10](SD/FC) 0.216 0.165 -0.380 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 9.664 10.095 11.283 iso= 10.347 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8191 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7698 -0.6023 -1.1411 -0.8127 -2.4470 0.3944 -3.0252 0.8600 -1.6859 Paramagnetic contribution to J (Hz): 0.8629 0.5353 1.0468 0.7445 2.3307 -0.3748 2.9203 -0.8378 1.5169 Fermi-contact contribution to J (Hz): -0.9241 0.0000 0.0000 0.0000 -0.9241 0.0000 0.0000 0.0000 -0.9241 Spin-dipolar contribution to J (Hz): 0.0141 0.0099 0.1270 -0.0165 -0.0025 -0.0275 -0.1083 0.0305 0.0307 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1534 0.1442 0.3259 0.1442 0.2322 -0.1206 0.3259 -0.1206 -0.0788 Total spin-spin coupling tensor J (Hz): -0.9704 0.0871 0.3585 0.0595 -0.8107 -0.1286 0.1126 -0.0679 -1.1412 Diagonalized JT*J matrix: J[8,11](DSO) -2.692 -2.889 0.678 iso= -1.634 J[8,11](PSO) 2.557 2.822 -0.668 iso= 1.570 J[8,11](FC) -0.924 -0.924 -0.924 iso= -0.924 J[8,11](SD) -0.003 0.028 0.018 iso= 0.014 J[8,11](SD/FC) 0.281 0.156 -0.437 iso= -0.000 --------------- --------------- --------------- --------------- J[8,11](Total) -0.782 -0.808 -1.333 iso= -0.974 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7728 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3618 -0.4459 -0.4312 -0.2155 -1.1849 0.0860 1.6343 -0.4246 -1.4328 Paramagnetic contribution to J (Hz): -0.2346 0.4038 0.4634 0.1730 1.1377 -0.0866 -1.6059 0.4250 1.4410 Fermi-contact contribution to J (Hz): 0.7509 0.0000 0.0000 0.0000 0.7509 0.0000 0.0000 0.0000 0.7509 Spin-dipolar contribution to J (Hz): -0.0661 -0.0058 -0.2159 0.0433 0.0029 0.0442 0.2228 -0.0644 -0.0747 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1910 0.0456 -0.2463 0.0456 0.0998 0.0597 -0.2463 0.0597 0.0908 Total spin-spin coupling tensor J (Hz): 0.6209 -0.0024 -0.4300 0.0463 0.8063 0.1033 0.0049 -0.0043 0.7752 Diagonalized JT*J matrix: J[8,12](DSO) 0.559 -1.248 -1.567 iso= -0.752 J[8,12](PSO) -0.424 1.190 1.578 iso= 0.781 J[8,12](FC) 0.751 0.751 0.751 iso= 0.751 J[8,12](SD) -0.067 0.009 -0.079 iso= -0.046 J[8,12](SD/FC) -0.342 0.104 0.237 iso= -0.000 --------------- --------------- --------------- --------------- J[8,12](Total) 0.477 0.806 0.919 iso= 0.734 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1166 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.9767 0.2112 2.2866 0.2938 -5.2154 0.0993 3.0295 -0.0840 0.8099 Paramagnetic contribution to J (Hz): 4.8803 -0.2185 -1.9010 -0.2903 4.9004 -0.2255 -2.5463 -0.0662 -1.3864 Fermi-contact contribution to J (Hz): 17.7598 0.0000 0.0000 0.0000 17.7598 0.0000 0.0000 0.0000 17.7598 Spin-dipolar contribution to J (Hz): 0.3604 -0.0996 0.0013 -0.1113 -0.0142 0.0248 -0.1024 0.0503 0.1776 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1612 0.3581 -0.3472 0.3581 0.3733 0.1227 -0.3472 0.1227 0.7879 Total spin-spin coupling tensor J (Hz): 16.8625 0.2510 0.0396 0.2503 17.8038 0.0214 0.0336 0.0228 18.1488 Diagonalized JT*J matrix: J[9,10](DSO) -5.221 -5.154 0.993 iso= -3.127 J[9,10](PSO) 5.092 4.854 -1.552 iso= 2.798 J[9,10](FC) 17.760 17.760 17.760 iso= 17.760 J[9,10](SD) 0.390 -0.044 0.178 iso= 0.175 J[9,10](SD/FC) -1.222 0.448 0.774 iso= -0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 16.799 17.863 18.153 iso= 17.605 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8974 -0.1264 2.4452 -0.7529 1.3794 -0.8084 -3.1711 0.5802 -0.5443 Paramagnetic contribution to J (Hz): -2.2034 -0.1472 -2.5555 0.4923 -1.6764 0.8218 3.1772 -0.5957 0.0561 Fermi-contact contribution to J (Hz): -0.8565 0.0000 0.0000 0.0000 -0.8565 0.0000 0.0000 0.0000 -0.8565 Spin-dipolar contribution to J (Hz): -0.0036 -0.0158 -0.1286 0.0135 -0.0106 0.0307 0.1331 -0.0338 -0.0161 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7034 -0.1955 -0.0519 -0.1955 -0.0303 -0.0541 -0.0519 -0.0541 -0.6730 Total spin-spin coupling tensor J (Hz): 0.5373 -0.4849 -0.2908 -0.4426 -1.1945 -0.0101 0.0872 -0.1034 -2.0338 Diagonalized JT*J matrix: J[9,11](DSO) 2.906 1.283 -0.457 iso= 1.244 J[9,11](PSO) -2.169 -1.646 -0.008 iso= -1.275 J[9,11](FC) -0.857 -0.857 -0.857 iso= -0.857 J[9,11](SD) -0.003 -0.011 -0.017 iso= -0.010 J[9,11](SD/FC) 0.728 -0.072 -0.656 iso= 0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 0.606 -1.302 -1.994 iso= -0.897 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6881 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9786 -0.0373 1.4897 -0.0130 -1.8235 -0.2266 1.7057 -0.2801 -0.5311 Paramagnetic contribution to J (Hz): 1.0503 0.0106 -1.4180 -0.0136 1.7613 0.2239 -1.6332 0.2772 0.5979 Fermi-contact contribution to J (Hz): 0.7538 0.0000 0.0000 0.0000 0.7538 0.0000 0.0000 0.0000 0.7538 Spin-dipolar contribution to J (Hz): 0.1900 -0.0419 0.0502 -0.0507 0.0112 0.0113 -0.0284 0.0307 0.2091 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5559 0.1719 0.0587 0.1719 0.0723 0.0275 0.0587 0.0275 0.4836 Total spin-spin coupling tensor J (Hz): 0.4596 0.1034 0.1806 0.0946 0.7751 0.0361 0.1027 0.0554 1.5133 Diagonalized JT*J matrix: J[9,12](DSO) -1.314 -1.801 -0.217 iso= -1.111 J[9,12](PSO) 1.377 1.733 0.299 iso= 1.137 J[9,12](FC) 0.754 0.754 0.754 iso= 0.754 J[9,12](SD) 0.200 -0.003 0.213 iso= 0.137 J[9,12](SD/FC) -0.600 0.112 0.488 iso= -0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 0.417 0.795 1.536 iso= 0.916 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9834 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5695 -0.0818 0.9243 -0.3169 -0.1309 -0.2760 -1.1907 0.2468 -0.6058 Paramagnetic contribution to J (Hz): -0.4685 0.0439 -0.9363 0.2795 0.0938 0.2798 1.1829 -0.2440 0.5668 Fermi-contact contribution to J (Hz): -0.2257 0.0000 0.0000 0.0000 -0.2257 0.0000 0.0000 0.0000 -0.2257 Spin-dipolar contribution to J (Hz): -0.0552 0.0148 0.0024 0.0149 -0.0004 -0.0037 0.0035 -0.0040 -0.0244 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1436 -0.0460 -0.0215 -0.0460 -0.0221 -0.0046 -0.0215 -0.0046 -0.1215 Total spin-spin coupling tensor J (Hz): -0.0362 -0.0690 -0.0311 -0.0685 -0.2853 -0.0045 -0.0258 -0.0058 -0.4107 Diagonalized JT*J matrix: J[9,13](DSO) 0.633 -0.178 -0.622 iso= -0.056 J[9,13](PSO) -0.522 0.132 0.582 iso= 0.064 J[9,13](FC) -0.226 -0.226 -0.226 iso= -0.226 J[9,13](SD) -0.059 0.004 -0.024 iso= -0.027 J[9,13](SD/FC) 0.157 -0.033 -0.124 iso= -0.000 --------------- --------------- --------------- --------------- J[9,13](Total) -0.017 -0.302 -0.414 iso= -0.244 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5505 0.0050 -1.7479 -0.0117 -4.6126 1.1399 -1.8960 1.1758 1.6016 Paramagnetic contribution to J (Hz): 5.3527 -0.0586 1.4317 -0.0410 4.3661 -1.0300 1.5869 -1.0677 -1.5887 Fermi-contact contribution to J (Hz): 12.1464 0.0000 0.0000 0.0000 12.1464 0.0000 0.0000 0.0000 12.1464 Spin-dipolar contribution to J (Hz): -0.0141 0.0165 0.0617 0.0139 0.0182 -0.0283 0.0392 -0.0227 -0.0914 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4823 0.2838 0.5032 0.2838 0.3551 -0.1590 0.5032 -0.1590 0.1275 Total spin-spin coupling tensor J (Hz): 11.4522 0.2467 0.2486 0.2449 12.2733 -0.0773 0.2333 -0.0736 12.1954 Diagonalized JT*J matrix: J[10,11](DSO) -3.858 0.039 -4.742 iso= -2.854 J[10,11](PSO) 3.872 -0.213 4.471 iso= 2.710 J[10,11](FC) 12.146 12.146 12.146 iso= 12.146 J[10,11](SD) -0.054 -0.058 0.025 iso= -0.029 J[10,11](SD/FC) -0.795 0.352 0.443 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 11.312 12.267 12.342 iso= 11.974 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4608 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1960 -0.6861 -3.1122 -0.0357 1.8922 0.5466 2.7202 -0.8951 -0.1750 Paramagnetic contribution to J (Hz): -2.4537 0.4075 3.1025 -0.2516 -2.2029 -0.5596 -2.8081 0.9014 -0.3436 Fermi-contact contribution to J (Hz): -0.6644 0.0000 0.0000 0.0000 -0.6644 0.0000 0.0000 0.0000 -0.6644 Spin-dipolar contribution to J (Hz): 0.0402 0.0006 0.1264 -0.0276 -0.0135 -0.0253 -0.1244 0.0364 0.0397 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7101 -0.2136 -0.0519 -0.2136 -0.0963 -0.0393 -0.0519 -0.0393 -0.6138 Total spin-spin coupling tensor J (Hz): 0.8282 -0.4915 0.0648 -0.5285 -1.0849 -0.0776 -0.2642 0.0034 -1.7571 Diagonalized JT*J matrix: J[10,12](DSO) 3.172 1.823 -0.081 iso= 1.638 J[10,12](PSO) -2.408 -2.203 -0.390 iso= -1.667 J[10,12](FC) -0.664 -0.664 -0.664 iso= -0.664 J[10,12](SD) 0.043 -0.017 0.040 iso= 0.022 J[10,12](SD/FC) 0.708 -0.144 -0.564 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 0.851 -1.206 -1.659 iso= -0.671 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7004 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4283 -0.2434 -1.4880 -0.2511 -1.6199 0.5429 -1.5640 0.5623 -0.1668 Paramagnetic contribution to J (Hz): 1.4629 0.2098 1.4093 0.2178 1.5659 -0.5127 1.4879 -0.5328 0.1977 Fermi-contact contribution to J (Hz): 0.1760 0.0000 0.0000 0.0000 0.1760 0.0000 0.0000 0.0000 0.1760 Spin-dipolar contribution to J (Hz): 0.0264 -0.0019 0.0008 -0.0023 0.0189 -0.0006 -0.0041 0.0006 0.0149 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2156 0.0853 0.0021 0.0853 0.1057 -0.0024 0.0021 -0.0024 0.1100 Total spin-spin coupling tensor J (Hz): 0.0214 0.0499 -0.0758 0.0498 0.2467 0.0271 -0.0781 0.0277 0.3318 Diagonalized JT*J matrix: J[10,13](DSO) -2.004 -1.742 0.531 iso= -1.072 J[10,13](PSO) 2.010 1.677 -0.461 iso= 1.076 J[10,13](FC) 0.176 0.176 0.176 iso= 0.176 J[10,13](SD) 0.026 0.018 0.016 iso= 0.020 J[10,13](SD/FC) -0.216 0.127 0.089 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.008 0.256 0.352 iso= 0.200 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5121 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7771 -0.1171 -1.0752 0.1194 0.7805 0.2063 1.0436 -0.3184 0.2478 Paramagnetic contribution to J (Hz): -0.6534 0.0770 1.1160 -0.1616 -0.8276 -0.2171 -1.0221 0.3124 -0.3106 Fermi-contact contribution to J (Hz): 0.0394 0.0000 0.0000 0.0000 0.0394 0.0000 0.0000 0.0000 0.0394 Spin-dipolar contribution to J (Hz): 0.0114 0.0020 0.0179 -0.0014 0.0110 -0.0060 -0.0127 0.0016 -0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0585 -0.0175 -0.0006 -0.0175 -0.0080 -0.0042 -0.0006 -0.0042 -0.0505 Total spin-spin coupling tensor J (Hz): 0.2330 -0.0556 0.0581 -0.0611 -0.0048 -0.0210 0.0081 -0.0086 -0.0773 Diagonalized JT*J matrix: J[10,15](DSO) 0.787 0.277 0.741 iso= 0.602 J[10,15](PSO) -0.844 -0.343 -0.605 iso= -0.597 J[10,15](FC) 0.039 0.039 0.039 iso= 0.039 J[10,15](SD) 0.011 -0.004 0.012 iso= 0.006 J[10,15](SD/FC) -0.012 -0.044 0.056 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) -0.018 -0.075 0.243 iso= 0.050 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1019 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2192 0.3776 2.5865 0.3884 -4.9492 0.0613 2.6825 0.0374 1.4203 Paramagnetic contribution to J (Hz): 5.0810 -0.3698 -2.1859 -0.3783 4.6455 -0.1861 -2.2618 -0.1673 -1.9388 Fermi-contact contribution to J (Hz): 15.1988 0.0000 0.0000 0.0000 15.1988 0.0000 0.0000 0.0000 15.1988 Spin-dipolar contribution to J (Hz): 0.2990 -0.0841 -0.0313 -0.0869 -0.0031 0.0306 -0.0553 0.0365 0.1725 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1069 0.3280 -0.4865 0.3280 0.3788 0.1513 -0.4865 0.1513 0.7282 Total spin-spin coupling tensor J (Hz): 14.2528 0.2517 -0.1173 0.2512 15.2709 0.0570 -0.1211 0.0579 15.5811 Diagonalized JT*J matrix: J[11,12](DSO) -4.851 -4.860 0.963 iso= -2.916 J[11,12](PSO) 4.775 4.573 -1.560 iso= 2.596 J[11,12](FC) 15.199 15.199 15.199 iso= 15.199 J[11,12](SD) 0.311 -0.028 0.185 iso= 0.156 J[11,12](SD/FC) -1.252 0.443 0.809 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 14.182 15.327 15.596 iso= 15.035 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4457 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2662 -0.0562 2.7293 -0.7151 1.8810 -0.9025 -3.1974 0.5613 -0.2489 Paramagnetic contribution to J (Hz): -2.5026 -0.2395 -2.8283 0.4295 -2.1983 0.9105 3.1882 -0.5755 -0.2871 Fermi-contact contribution to J (Hz): -0.7621 0.0000 0.0000 0.0000 -0.7621 0.0000 0.0000 0.0000 -0.7621 Spin-dipolar contribution to J (Hz): 0.0265 -0.0240 -0.1373 0.0066 -0.0098 0.0359 0.1406 -0.0324 0.0120 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7653 -0.2252 -0.0614 -0.2252 -0.0834 -0.0458 -0.0614 -0.0458 -0.6819 Total spin-spin coupling tensor J (Hz): 0.7934 -0.5448 -0.2977 -0.5042 -1.1727 -0.0019 0.0700 -0.0924 -1.9681 Diagonalized JT*J matrix: J[11,13](DSO) 3.244 1.805 -0.151 iso= 1.633 J[11,13](PSO) -2.448 -2.194 -0.346 iso= -1.663 J[11,13](FC) -0.762 -0.762 -0.762 iso= -0.762 J[11,13](SD) 0.028 -0.012 0.012 iso= 0.010 J[11,13](SD/FC) 0.779 -0.133 -0.646 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 0.841 -1.296 -1.893 iso= -0.782 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7143 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5537 -0.2273 1.6106 -0.4895 -1.0188 -0.4406 -0.7378 0.1410 -1.4658 Paramagnetic contribution to J (Hz): -0.4182 0.1824 -1.5842 0.4422 0.9733 0.4428 0.7420 -0.1333 1.4871 Fermi-contact contribution to J (Hz): 0.8347 0.0000 0.0000 0.0000 0.8347 0.0000 0.0000 0.0000 0.8347 Spin-dipolar contribution to J (Hz): -0.0159 0.0292 0.2113 -0.0180 0.0062 -0.0553 -0.2134 0.0499 -0.0195 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2242 0.0471 -0.2197 0.0471 0.0601 0.0657 -0.2197 0.0657 0.1641 Total spin-spin coupling tensor J (Hz): 0.7301 0.0314 0.0180 -0.0182 0.8556 0.0127 -0.4289 0.1233 1.0005 Diagonalized JT*J matrix: J[11,14](DSO) 0.326 -1.091 -1.166 iso= -0.644 J[11,14](PSO) -0.210 1.033 1.219 iso= 0.681 J[11,14](FC) 0.835 0.835 0.835 iso= 0.835 J[11,14](SD) -0.019 0.008 -0.019 iso= -0.010 J[11,14](SD/FC) -0.310 0.064 0.245 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.622 0.850 1.115 iso= 0.862 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9315 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3319 0.1343 0.9535 0.1649 -1.2675 -0.0568 1.2284 -0.1248 0.3875 Paramagnetic contribution to J (Hz): 1.3499 -0.1418 -0.8758 -0.1744 1.2216 0.0488 -1.1678 0.1211 -0.3332 Fermi-contact contribution to J (Hz): -0.0792 0.0000 0.0000 0.0000 -0.0792 0.0000 0.0000 0.0000 -0.0792 Spin-dipolar contribution to J (Hz): -0.0071 0.0000 -0.0369 0.0079 0.0089 0.0117 0.0333 -0.0058 0.0327 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0928 0.0334 0.0046 0.0334 0.0306 0.0011 0.0046 0.0011 0.0622 Total spin-spin coupling tensor J (Hz): -0.1611 0.0259 0.0455 0.0318 -0.0856 0.0048 0.0985 -0.0084 0.0699 Diagonalized JT*J matrix: J[11,15](DSO) -1.220 0.429 -1.421 iso= -0.737 J[11,15](PSO) 1.173 -0.372 1.438 iso= 0.746 J[11,15](FC) -0.079 -0.079 -0.079 iso= -0.079 J[11,15](SD) 0.010 0.033 -0.008 iso= 0.012 J[11,15](SD/FC) 0.039 0.062 -0.101 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.078 0.073 -0.172 iso= -0.059 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1357 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5554 0.0215 -1.8329 0.0083 -4.5160 1.1599 -1.9629 1.1958 1.7223 Paramagnetic contribution to J (Hz): 5.3624 -0.0760 1.5146 -0.0647 4.2719 -1.0520 1.6272 -1.0831 -1.7280 Fermi-contact contribution to J (Hz): 13.2031 0.0000 0.0000 0.0000 13.2031 0.0000 0.0000 0.0000 13.2031 Spin-dipolar contribution to J (Hz): 0.0116 0.0074 0.0544 0.0064 0.0135 -0.0246 0.0440 -0.0218 -0.0812 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4912 0.2855 0.4984 0.2855 0.3562 -0.1571 0.4984 -0.1571 0.1352 Total spin-spin coupling tensor J (Hz): 12.5306 0.2384 0.2345 0.2355 13.3288 -0.0738 0.2068 -0.0662 13.2514 Diagonalized JT*J matrix: J[12,13](DSO) -3.907 0.201 -4.643 iso= -2.783 J[12,13](PSO) 3.925 -0.392 4.373 iso= 2.635 J[12,13](FC) 13.203 13.203 13.203 iso= 13.203 J[12,13](SD) -0.025 -0.049 0.018 iso= -0.019 J[12,13](SD/FC) -0.793 0.349 0.444 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 12.403 13.314 13.395 iso= 13.037 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8780 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9320 -0.7703 -2.9248 -0.6518 -2.4663 0.8549 -1.8719 0.5946 -1.5563 Paramagnetic contribution to J (Hz): 0.9878 0.7182 2.8512 0.5933 2.3615 -0.8397 1.7397 -0.5648 1.4081 Fermi-contact contribution to J (Hz): -1.0885 0.0000 0.0000 0.0000 -1.0885 0.0000 0.0000 0.0000 -1.0885 Spin-dipolar contribution to J (Hz): -0.0227 -0.0032 -0.0801 0.0151 -0.0013 0.0207 0.0829 -0.0194 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1529 0.1267 0.2177 0.1267 0.2204 -0.0907 0.2177 -0.0907 -0.0673 Total spin-spin coupling tensor J (Hz): -1.2084 0.0714 0.0641 0.0833 -0.9743 -0.0548 0.1684 -0.0804 -1.2946 Diagonalized JT*J matrix: J[12,14](DSO) -2.723 -3.486 1.255 iso= -1.652 J[12,14](PSO) 2.602 3.368 -1.213 iso= 1.586 J[12,14](FC) -1.089 -1.089 -1.089 iso= -1.089 J[12,14](SD) 0.000 -0.010 -0.005 iso= -0.005 J[12,14](SD/FC) 0.262 0.086 -0.347 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -0.948 -1.131 -1.399 iso= -1.159 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1663 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3199 -0.0831 -2.0686 0.4833 3.8323 0.3323 2.9987 -0.9262 2.2872 Paramagnetic contribution to J (Hz): -2.5066 -0.1973 2.6808 -0.7615 -4.3683 -0.4582 -2.3673 0.7956 -2.6437 Fermi-contact contribution to J (Hz): -0.2175 0.0000 0.0000 0.0000 -0.2175 0.0000 0.0000 0.0000 -0.2175 Spin-dipolar contribution to J (Hz): -0.0700 0.0423 0.1949 0.0028 0.0050 -0.0641 -0.1430 0.0207 -0.1446 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.9117 -0.2851 0.6930 -0.2851 -0.4924 -0.1571 0.6930 -0.1571 -0.4188 Total spin-spin coupling tensor J (Hz): 1.4374 -0.5232 1.5000 -0.5606 -1.2409 -0.3469 1.1814 -0.2669 -1.1373 Diagonalized JT*J matrix: J[12,15](DSO) 3.915 2.199 3.325 iso= 3.146 J[12,15](PSO) -4.506 -2.627 -2.385 iso= -3.173 J[12,15](FC) -0.217 -0.217 -0.217 iso= -0.217 J[12,15](SD) 0.013 -0.144 -0.078 iso= -0.070 J[12,15](SD/FC) -0.546 -0.493 1.039 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -1.342 -1.283 1.684 iso= -0.314 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6222 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5122 -0.2970 -0.6617 -0.0559 -0.3557 0.1313 1.5199 -0.4116 -0.6840 Paramagnetic contribution to J (Hz): -0.4031 0.2646 0.7449 0.0207 0.3048 -0.1481 -1.4620 0.4011 0.6609 Fermi-contact contribution to J (Hz): -0.1960 0.0000 0.0000 0.0000 -0.1960 0.0000 0.0000 0.0000 -0.1960 Spin-dipolar contribution to J (Hz): -0.0791 0.0244 0.0342 0.0191 -0.0027 -0.0127 -0.0111 -0.0015 -0.0353 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1198 -0.0365 -0.0186 -0.0365 -0.0102 -0.0057 -0.0186 -0.0057 -0.1099 Total spin-spin coupling tensor J (Hz): -0.0462 -0.0445 0.0989 -0.0526 -0.2599 -0.0353 0.0282 -0.0177 -0.3643 Diagonalized JT*J matrix: J[12,16](DSO) 0.626 -0.384 -0.769 iso= -0.176 J[12,16](PSO) -0.497 0.326 0.733 iso= 0.188 J[12,16](FC) -0.196 -0.196 -0.196 iso= -0.196 J[12,16](SD) -0.081 0.003 -0.039 iso= -0.039 J[12,16](SD/FC) 0.123 -0.019 -0.105 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.025 -0.269 -0.376 iso= -0.223 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9563 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3976 -0.5182 -0.9686 -0.4621 -1.1133 0.2061 -0.4543 0.0780 -1.5668 Paramagnetic contribution to J (Hz): -0.3013 0.4811 0.9612 0.4240 1.0737 -0.2025 0.4380 -0.0721 1.5338 Fermi-contact contribution to J (Hz): -0.1527 0.0000 0.0000 0.0000 -0.1527 0.0000 0.0000 0.0000 -0.1527 Spin-dipolar contribution to J (Hz): 0.0200 -0.0119 -0.0774 0.0010 0.0083 0.0207 0.0394 -0.0082 0.0207 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0162 0.0096 -0.0587 0.0096 0.0462 0.0054 -0.0587 0.0054 -0.0303 Total spin-spin coupling tensor J (Hz): -0.0526 -0.0394 -0.1435 -0.0274 -0.1378 0.0297 -0.0357 0.0031 -0.1953 Diagonalized JT*J matrix: J[12,17](DSO) 0.747 -1.251 -1.779 iso= -0.761 J[12,17](PSO) -0.642 1.202 1.747 iso= 0.769 J[12,17](FC) -0.153 -0.153 -0.153 iso= -0.153 J[12,17](SD) 0.030 0.006 0.012 iso= 0.016 J[12,17](SD/FC) 0.007 0.048 -0.055 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.011 -0.148 -0.227 iso= -0.129 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3900 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7475 -0.2217 6.1935 -1.0363 -0.8420 -1.6736 -1.1558 0.1494 -2.1528 Paramagnetic contribution to J (Hz): -2.1121 -0.0060 -5.6804 0.8514 0.3592 1.5221 2.0543 -0.3965 1.4226 Fermi-contact contribution to J (Hz): 11.2823 0.0000 0.0000 0.0000 11.2823 0.0000 0.0000 0.0000 11.2823 Spin-dipolar contribution to J (Hz): 0.2472 -0.0563 0.3706 -0.1245 -0.1212 -0.0570 -0.2370 0.0938 0.1643 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1389 0.0408 -0.1274 0.0408 0.0778 0.0286 -0.1274 0.0286 0.0610 Total spin-spin coupling tensor J (Hz): 12.0260 -0.2432 0.7563 -0.2686 10.7562 -0.1799 0.5341 -0.1248 10.7773 Diagonalized JT*J matrix: J[13,14](DSO) -3.305 -0.914 3.972 iso= -0.082 J[13,14](PSO) 2.256 0.402 -2.988 iso= -0.110 J[13,14](FC) 11.282 11.282 11.282 iso= 11.282 J[13,14](SD) 0.140 -0.146 0.297 iso= 0.097 J[13,14](SD/FC) 0.124 0.085 -0.209 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 10.496 10.709 12.354 iso= 11.187 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8714 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6304 0.2124 -0.0207 0.3190 -2.7919 0.4677 0.9329 0.2287 1.3862 Paramagnetic contribution to J (Hz): 3.4880 -0.1919 0.1553 -0.3054 2.6676 -0.4800 -0.8619 -0.2253 -1.3165 Fermi-contact contribution to J (Hz): -0.9740 0.0000 0.0000 0.0000 -0.9740 0.0000 0.0000 0.0000 -0.9740 Spin-dipolar contribution to J (Hz): -0.0104 -0.0049 -0.0632 0.0052 -0.0019 0.0151 0.0286 -0.0081 -0.0081 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0771 0.0345 -0.0859 0.0345 0.2398 -0.0422 -0.0859 -0.0422 -0.3170 Total spin-spin coupling tensor J (Hz): -1.0497 0.0502 -0.0145 0.0533 -0.8605 -0.0394 0.0137 -0.0469 -1.2293 Diagonalized JT*J matrix: J[13,15](DSO) -2.765 -3.637 1.366 iso= -1.679 J[13,15](PSO) 2.645 3.502 -1.308 iso= 1.613 J[13,15](FC) -0.974 -0.974 -0.974 iso= -0.974 J[13,15](SD) -0.002 -0.012 -0.006 iso= -0.007 J[13,15](SD/FC) 0.253 0.059 -0.312 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -0.843 -1.062 -1.234 iso= -1.047 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1716 -0.0165 2.2076 -0.2646 -1.2118 -0.5059 -0.0213 0.0501 -0.8182 Paramagnetic contribution to J (Hz): 0.2593 -0.0118 -2.1363 0.2329 1.1617 0.5030 0.0610 -0.0451 0.8950 Fermi-contact contribution to J (Hz): 0.9104 0.0000 0.0000 0.0000 0.9104 0.0000 0.0000 0.0000 0.9104 Spin-dipolar contribution to J (Hz): -0.0412 0.0382 0.2348 -0.0131 0.0045 -0.0649 -0.2289 0.0505 -0.0529 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2333 0.0537 -0.2327 0.0537 0.0807 0.0659 -0.2327 0.0659 0.1528 Total spin-spin coupling tensor J (Hz): 0.7235 0.0635 0.0734 0.0088 0.9455 -0.0019 -0.4219 0.1214 1.0871 Diagonalized JT*J matrix: J[13,17](DSO) 0.648 -1.222 -1.628 iso= -0.734 J[13,17](PSO) -0.511 1.164 1.663 iso= 0.772 J[13,17](FC) 0.910 0.910 0.910 iso= 0.910 J[13,17](SD) -0.043 0.008 -0.055 iso= -0.030 J[13,17](SD/FC) -0.351 0.087 0.265 iso= 0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.653 0.948 1.155 iso= 0.919 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1368 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.1171 -0.5149 -3.2617 -0.5475 -4.4535 1.3415 -3.5372 1.4054 0.0247 Paramagnetic contribution to J (Hz): 3.7228 0.5365 3.1671 0.5679 4.1912 -1.2594 3.4351 -1.3219 0.2358 Fermi-contact contribution to J (Hz): 12.9445 0.0000 0.0000 0.0000 12.9445 0.0000 0.0000 0.0000 12.9445 Spin-dipolar contribution to J (Hz): 0.0082 0.0101 0.0582 0.0064 0.0188 -0.0275 0.0235 -0.0190 -0.0949 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3121 -0.0015 -0.3284 -0.0015 0.4431 -0.0511 -0.3284 -0.0511 -0.7551 Total spin-spin coupling tensor J (Hz): 12.8705 0.0302 -0.3648 0.0253 13.1441 0.0035 -0.4070 0.0134 12.3549 Diagonalized JT*J matrix: J[14,15](DSO) -3.760 -0.048 -4.738 iso= -2.849 J[14,15](PSO) 3.790 -0.111 4.471 iso= 2.717 J[14,15](FC) 12.945 12.945 12.945 iso= 12.945 J[14,15](SD) -0.037 -0.054 0.023 iso= -0.023 J[14,15](SD/FC) -0.789 0.340 0.449 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 12.148 13.071 13.150 iso= 12.790 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7852 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3329 0.3186 1.5524 0.1043 -2.7615 0.0374 -0.3938 0.5217 1.1086 Paramagnetic contribution to J (Hz): 3.1982 -0.3028 -1.4048 -0.0901 2.6198 -0.0506 0.5268 -0.5312 -1.0306 Fermi-contact contribution to J (Hz): -0.8868 0.0000 0.0000 0.0000 -0.8868 0.0000 0.0000 0.0000 -0.8868 Spin-dipolar contribution to J (Hz): 0.0381 0.0021 0.1118 -0.0238 0.0002 -0.0243 -0.1216 0.0336 0.0263 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1996 0.0155 -0.0594 0.0155 0.2730 -0.0674 -0.0594 -0.0674 -0.4726 Total spin-spin coupling tensor J (Hz): -0.7838 0.0333 0.2000 0.0058 -0.7553 -0.1050 -0.0481 -0.0433 -1.2551 Diagonalized JT*J matrix: J[14,16](DSO) -2.740 -3.205 0.959 iso= -1.662 J[14,16](PSO) 2.603 3.101 -0.916 iso= 1.596 J[14,16](FC) -0.887 -0.887 -0.887 iso= -0.887 J[14,16](SD) -0.003 0.039 0.028 iso= 0.022 J[14,16](SD/FC) 0.284 0.176 -0.460 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.742 -0.776 -1.276 iso= -0.931 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4927 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9649 0.6057 4.6666 -0.0249 1.2209 -1.1252 -1.0621 0.3049 1.7109 Paramagnetic contribution to J (Hz): -0.9001 -0.6507 -4.0744 -0.0071 -1.5988 1.0429 1.7717 -0.4166 -1.4928 Fermi-contact contribution to J (Hz): -0.8135 0.0000 0.0000 0.0000 -0.8135 0.0000 0.0000 0.0000 -0.8135 Spin-dipolar contribution to J (Hz): -0.0082 -0.0154 -0.1330 0.0166 -0.0105 0.0328 0.1488 -0.0376 -0.0139 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0032 0.0603 0.7450 0.0603 -0.1273 -0.1596 0.7450 -0.1596 0.1304 Total spin-spin coupling tensor J (Hz): -0.7601 -0.0002 1.2043 0.0448 -1.3293 -0.2091 1.6035 -0.3089 -0.4789 Diagonalized JT*J matrix: J[14,17](DSO) 3.150 1.338 -0.591 iso= 1.299 J[14,17](PSO) -2.375 -1.715 0.099 iso= -1.331 J[14,17](FC) -0.813 -0.813 -0.813 iso= -0.813 J[14,17](SD) -0.005 -0.010 -0.018 iso= -0.011 J[14,17](SD/FC) 0.779 -0.095 -0.685 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 0.736 -1.295 -2.009 iso= -0.856 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4582 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7050 -1.2209 -1.5150 -0.4619 -1.3700 0.2260 5.3514 -1.4891 -2.8872 Paramagnetic contribution to J (Hz): -2.0002 1.0190 2.3680 0.2018 0.9250 -0.4905 -5.0265 1.3566 1.9415 Fermi-contact contribution to J (Hz): 10.5869 0.0000 0.0000 0.0000 10.5869 0.0000 0.0000 0.0000 10.5869 Spin-dipolar contribution to J (Hz): 0.1634 -0.1170 -0.3531 -0.0299 -0.1283 0.1081 0.4341 -0.0886 0.0280 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3516 0.1187 -0.0966 0.1187 0.1396 0.0306 -0.0966 0.0306 0.2123 Total spin-spin coupling tensor J (Hz): 11.1035 -0.2002 0.4033 -0.1714 10.1533 -0.1257 0.6623 -0.1904 9.8816 Diagonalized JT*J matrix: J[15,16](DSO) -3.525 -1.510 3.484 iso= -0.517 J[15,16](PSO) 2.374 1.030 -2.537 iso= 0.289 J[15,16](FC) 10.587 10.587 10.587 iso= 10.587 J[15,16](SD) 0.024 -0.148 0.187 iso= 0.021 J[15,16](SD/FC) 0.207 0.166 -0.373 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 9.667 10.124 11.347 iso= 10.379 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1106 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0733 -1.6494 -3.2206 -1.5620 -4.6186 0.8460 -2.4276 0.6478 -4.7258 Paramagnetic contribution to J (Hz): 0.0207 1.5706 3.3951 1.4967 4.3251 -0.9449 2.7241 -0.7772 3.9269 Fermi-contact contribution to J (Hz): 17.5838 0.0000 0.0000 0.0000 17.5838 0.0000 0.0000 0.0000 17.5838 Spin-dipolar contribution to J (Hz): 0.2216 -0.0481 0.1700 -0.0608 -0.0296 0.0012 0.0519 0.0308 0.3520 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5677 0.1434 -1.0245 0.1434 0.4455 0.2183 -1.0245 0.2183 0.1222 Total spin-spin coupling tensor J (Hz): 17.3317 0.0166 -0.6800 0.0173 17.7063 0.1206 -0.6762 0.1196 17.2591 Diagonalized JT*J matrix: J[15,17](DSO) -5.190 -5.102 1.022 iso= -3.090 J[15,17](PSO) 5.067 4.803 -1.598 iso= 2.758 J[15,17](FC) 17.584 17.584 17.584 iso= 17.584 J[15,17](SD) 0.403 -0.045 0.186 iso= 0.181 J[15,17](SD/FC) -1.256 0.457 0.799 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 16.607 17.697 17.992 iso= 17.432 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.8519 -0.7439 -9.1411 0.2538 -6.4655 3.4775 -0.1121 1.2194 3.9975 Paramagnetic contribution to J (Hz): 7.9471 0.2593 7.7477 -0.5949 5.4043 -2.7519 0.0172 -0.8185 -1.8110 Fermi-contact contribution to J (Hz): 2.8329 0.0000 0.0000 0.0000 2.8329 0.0000 0.0000 0.0000 2.8329 Spin-dipolar contribution to J (Hz): 0.7956 -0.3508 -1.0400 -0.0986 -0.0881 0.3445 1.2372 -0.2232 0.6223 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.7294 1.2906 -0.3661 1.2906 3.2295 -0.4735 -0.3661 -0.4735 -1.5007 Total spin-spin coupling tensor J (Hz): 1.9944 0.4552 -2.7995 0.8509 4.9131 0.5966 0.7762 -0.2958 4.1410 Diagonalized JT*J matrix: J[16,17](DSO) -8.468 4.910 -6.762 iso= -3.440 J[16,17](PSO) 8.552 -2.554 5.543 iso= 3.847 J[16,17](FC) 2.833 2.833 2.833 iso= 2.833 J[16,17](SD) 0.862 0.617 -0.149 iso= 0.443 J[16,17](SD/FC) -2.084 -1.510 3.593 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 1.694 4.296 5.058 iso= 3.683 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 8 H 9 H 10 H 11 H 12 H 13 H 8 H 0.000 3.380 10.347 -0.974 0.734 0.000 9 H 3.380 0.000 17.605 -0.897 0.916 -0.244 10 H 10.347 17.605 0.000 11.974 -0.671 0.200 11 H -0.974 -0.897 11.974 0.000 15.035 -0.782 12 H 0.734 0.916 -0.671 15.035 0.000 13.037 13 H 0.000 -0.244 0.200 -0.782 13.037 0.000 14 H 0.000 0.000 0.000 0.862 -1.159 11.187 15 H 0.000 0.000 0.050 -0.059 -0.314 -1.047 16 H 0.000 0.000 0.000 0.000 -0.223 0.000 17 H 0.000 0.000 0.000 0.000 -0.129 0.919 14 H 15 H 16 H 17 H 8 H 0.000 0.000 0.000 0.000 9 H 0.000 0.000 0.000 0.000 10 H 0.000 0.050 0.000 0.000 11 H 0.862 -0.059 0.000 0.000 12 H -1.159 -0.314 -0.223 -0.129 13 H 11.187 -1.047 0.000 0.919 14 H 0.000 12.790 -0.931 -0.856 15 H 12.790 0.000 10.379 17.432 16 H -0.931 10.379 0.000 3.683 17 H -0.856 17.432 3.683 0.000 NMR spin-spin coupling calculation done in 3.5 sec Maximum memory used throughout the entire PROP-calculation: 130.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 109.616 sec (= 1.827 min) Startup calculation ... 4.378 sec (= 0.073 min) 4.0 % SCF iterations ... 44.223 sec (= 0.737 min) 40.3 % Property integrals ... 4.167 sec (= 0.069 min) 3.8 % SCF Response ... 52.520 sec (= 0.875 min) 47.9 % Property calculations ... 4.329 sec (= 0.072 min) 3.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 50 seconds 363 msec