***************** * 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 11:23:14 2026 * Host name: algochem-pc1 * Process ID: 15413 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,1} *********************************** *************************************** 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 2.831189 -0.220113 0.705959 C 1.494764 -0.307656 0.497770 C 0.743541 0.613147 -0.332614 C -0.602270 0.582178 -0.583690 C -1.560445 -0.378021 -0.072057 C -2.884566 -0.351423 -0.360288 H 3.430437 0.579731 0.239815 H 3.364391 -0.940147 1.344460 H 0.939839 -1.126666 0.986945 H 1.332463 1.418726 -0.805198 H -1.015894 1.364842 -1.243608 H -1.183558 -1.175687 0.591085 H -3.579516 -1.099691 0.049151 H -3.310374 0.424815 -1.017727 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.350172 -0.415953 1.334069 1 C 6.0000 0 12.011 2.824695 -0.581386 0.940649 2 C 6.0000 0 12.011 1.405089 1.158680 -0.628549 3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014 4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136168 5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846 6 H 1.0000 0 1.008 6.482586 1.095533 0.453185 7 H 1.0000 0 1.008 6.357778 -1.776620 2.540661 8 H 1.0000 0 1.008 1.776038 -2.129090 1.865056 9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604 10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350079 11 H 1.0000 0 1.008 -2.236600 -2.221726 1.116989 12 H 1.0000 0 1.008 -6.764305 -2.078115 0.092882 13 H 1.0000 0 1.008 -6.255700 0.802784 -1.923225 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355373829316 0.00000000 0.00000000 C 2 1 0 1.449741959107 123.90994935 0.00000000 C 3 2 1 1.369381424023 126.86367469 180.02629415 C 4 3 2 1.449775767805 126.85628006 0.00000000 C 5 4 3 1.355389606573 123.89144625 179.96781600 H 1 2 3 1.102786841858 121.17919587 0.00000000 H 1 2 3 1.100198555244 121.65062742 179.98876244 H 2 1 3 1.103635499769 118.40070957 180.00209996 H 3 2 1 1.104138707039 115.60584798 0.00000000 H 4 3 2 1.104146510657 117.49778401 179.99413666 H 5 4 3 1.103663069278 117.71224352 359.97386406 H 6 5 4 1.100227611472 121.64039318 180.01132696 H 6 5 4 1.102761952658 121.18572658 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561285346492 0.00000000 0.00000000 C 2 1 0 2.739615267566 123.90994935 0.00000000 C 3 2 1 2.587755864282 126.86367469 180.02629415 C 4 3 2 2.739679156747 126.85628006 0.00000000 C 5 4 3 2.561315161186 123.89144625 179.96781600 H 1 2 3 2.083965115204 121.17919587 0.00000000 H 1 2 3 2.079073962347 121.65062742 179.98876244 H 2 1 3 2.085568846236 118.40070957 180.00209996 H 3 2 1 2.086519770165 115.60584798 0.00000000 H 4 3 2 2.086534516866 117.49778401 179.99413666 H 5 4 3 2.085620945059 117.71224352 359.97386406 H 6 5 4 2.079128870660 121.64039318 180.01132696 H 6 5 4 2.083918081431 121.18572658 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 6H basis set group => 2 Atom 7H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 ---------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 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 ************************************************************ * 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 ... 14 Number of basis functions ... 854 Number of shells ... 270 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 ... 4334 # of shells in Aux-J ... 1002 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4334 # of shells in Aux-JK ... 1002 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4334 # of shells in Aux-C ... 1002 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270 => 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 ... 36585 Shell pairs after pre-screening ... 26214 Total number of primitive shell pairs ... 68839 Primitive shell pairs kept ... 39677 la=0 lb=0: 3864 shell pairs la=1 lb=0: 6181 shell pairs la=1 lb=1: 2549 shell pairs la=2 lb=0: 3824 shell pairs la=2 lb=1: 3114 shell pairs la=2 lb=2: 975 shell pairs la=3 lb=0: 1840 shell pairs la=3 lb=1: 1486 shell pairs la=3 lb=2: 908 shell pairs la=3 lb=3: 235 shell pairs la=4 lb=0: 474 shell pairs la=4 lb=1: 380 shell pairs la=4 lb=2: 246 shell pairs la=4 lb=3: 120 shell pairs la=4 lb=4: 18 shell pairs Checking whether 4 symmetric matrices of dimension 854 fit in memory :Max Core in MB = 4096.00 MB in use = 39.54 MB left = 4056.46 MB needed = 11.14 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059556273870 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.286e-06 Time for diagonalization ... 0.082 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.037 sec Total time needed ... 0.122 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 ... 65567 Total number of batches ... 1030 Average number of points per batch ... 63 Average number of grid points per atom ... 4683 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 76.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 4334 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 854 Nuclear Repulsion ENuc .... 195.0595562739 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 = 43.996102247 EX = -32.930353832 EC = -1.399631811 EX+EC = -34.329985643 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 ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 65.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -233.0253784676758357 0.00e+00 7.71e-04 2.79e-02 1.41e-01 0.700 1.6 2 -233.0986280583935866 -7.32e-02 5.61e-04 1.72e-02 7.01e-02 0.700 1.7 ***Turning on AO-DIIS*** 3 -233.1266463531462421 -2.80e-02 2.39e-04 6.52e-03 2.37e-02 0.700 1.6 4 -233.1423363697834645 -1.57e-02 4.04e-04 1.16e-02 9.35e-03 0.000 1.5 5 -233.1769181834776248 -3.46e-02 9.05e-05 1.80e-03 6.30e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -233.1772696277344892 -3.51e-04 3.32e-05 5.90e-04 1.50e-03 1.6 *** Restarting incremental Fock matrix formation *** 7 -233.1772981249725660 -2.85e-05 3.02e-05 5.17e-04 4.09e-04 1.5 8 -233.1772842607560676 1.39e-05 1.39e-05 3.92e-04 1.36e-03 1.3 9 -233.1773025852967578 -1.83e-05 8.22e-06 1.50e-04 1.17e-04 1.2 10 -233.1773019362794628 6.49e-07 3.68e-06 1.14e-04 1.35e-04 1.2 11 -233.1773029074362569 -9.71e-07 1.36e-06 2.17e-05 2.50e-05 1.2 12 -233.1773030460550729 -1.39e-07 6.80e-07 1.67e-05 2.98e-05 1.1 13 -233.1773029293037496 1.17e-07 5.94e-07 1.36e-05 2.49e-06 1.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -233.17730290602682 Eh -6345.07699 eV Components: Nuclear Repulsion : 195.05955627387007 Eh 5307.84037 eV Electronic Energy : -428.23685917989690 Eh -11652.91736 eV One Electron Energy: -698.58707111684259 Eh -19009.52063 eV Two Electron Energy: 270.35021193694570 Eh 7356.60327 eV Virial components: Potential Energy : -464.99507861742649 Eh -12653.15936 eV Kinetic Energy : 231.81777571139966 Eh 6308.08237 eV Virial Ratio : 2.00586463738794 DFT components: N(Alpha) : 22.000031574487 electrons N(Beta) : 22.000031574487 electrons N(Total) : 44.000063148973 electrons E(X) : -33.676615489439 Eh E(C) : -1.404449827322 Eh E(XC) : -35.081065316762 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1675e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3595e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9393e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5034e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4881e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1781e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900977 -269.4193 1 2.0000 -9.900952 -269.4186 2 2.0000 -9.900084 -269.3950 3 2.0000 -9.899588 -269.3815 4 2.0000 -9.892239 -269.1815 5 2.0000 -9.892231 -269.1813 6 2.0000 -0.746712 -20.3191 7 2.0000 -0.706643 -19.2287 8 2.0000 -0.652554 -17.7569 9 2.0000 -0.560135 -15.2420 10 2.0000 -0.525366 -14.2959 11 2.0000 -0.475930 -12.9507 12 2.0000 -0.441658 -12.0181 13 2.0000 -0.413117 -11.2415 14 2.0000 -0.382099 -10.3974 15 2.0000 -0.358379 -9.7520 16 2.0000 -0.340187 -9.2569 17 2.0000 -0.330366 -8.9897 18 2.0000 -0.311777 -8.4839 19 2.0000 -0.296201 -8.0600 20 2.0000 -0.265024 -7.2117 21 2.0000 -0.198445 -5.4000 22 0.0000 -0.089398 -2.4326 23 0.0000 -0.029092 -0.7916 24 0.0000 -0.003466 -0.0943 25 0.0000 -0.000478 -0.0130 26 0.0000 0.007462 0.2031 27 0.0000 0.028178 0.7668 28 0.0000 0.031533 0.8580 29 0.0000 0.034817 0.9474 30 0.0000 0.053156 1.4465 31 0.0000 0.057570 1.5666 32 0.0000 0.065522 1.7829 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.215074 1 C : -0.079623 2 C : -0.069947 3 C : -0.068473 4 C : -0.080070 5 C : -0.215187 6 H : 0.094628 7 H : 0.105645 8 H : 0.082421 9 H : 0.081809 10 H : 0.081277 11 H : 0.082038 12 H : 0.105810 13 H : 0.094746 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.226275 s : 3.226275 pz : 0.979357 p : 2.921634 px : 0.948029 py : 0.994248 dz2 : 0.003846 d : 0.061386 dxz : 0.018654 dyz : 0.005492 dx2y2 : 0.008493 dxy : 0.024901 f0 : 0.000760 f : 0.005353 f+1 : 0.000559 f-1 : 0.000226 f+2 : 0.001018 f-2 : 0.000805 f+3 : 0.000748 f-3 : 0.001237 g0 : 0.000026 g : 0.000426 g+1 : 0.000044 g-1 : 0.000013 g+2 : 0.000031 g-2 : 0.000026 g+3 : 0.000101 g-3 : 0.000022 g+4 : 0.000087 g-4 : 0.000078 1 C s : 3.175991 s : 3.175991 pz : 0.934484 p : 2.783369 px : 0.901123 py : 0.947762 dz2 : 0.015108 d : 0.111756 dxz : 0.030177 dyz : 0.008357 dx2y2 : 0.022747 dxy : 0.035366 f0 : 0.000875 f : 0.008011 f+1 : 0.000894 f-1 : 0.000778 f+2 : 0.001748 f-2 : 0.000897 f+3 : 0.000996 f-3 : 0.001822 g0 : 0.000028 g : 0.000496 g+1 : 0.000054 g-1 : 0.000023 g+2 : 0.000035 g-2 : 0.000041 g+3 : 0.000105 g-3 : 0.000037 g+4 : 0.000086 g-4 : 0.000088 2 C s : 3.178047 s : 3.178047 pz : 0.932161 p : 2.776912 px : 0.898170 py : 0.946581 dz2 : 0.014639 d : 0.106631 dxz : 0.029631 dyz : 0.008544 dx2y2 : 0.018811 dxy : 0.035006 f0 : 0.000837 f : 0.007877 f+1 : 0.000957 f-1 : 0.000743 f+2 : 0.001646 f-2 : 0.000969 f+3 : 0.000998 f-3 : 0.001728 g0 : 0.000028 g : 0.000479 g+1 : 0.000049 g-1 : 0.000023 g+2 : 0.000036 g-2 : 0.000038 g+3 : 0.000101 g-3 : 0.000038 g+4 : 0.000085 g-4 : 0.000081 3 C s : 3.177161 s : 3.177161 pz : 0.950985 p : 2.776507 px : 0.882467 py : 0.943056 dz2 : 0.009682 d : 0.106455 dxz : 0.028735 dyz : 0.010519 dx2y2 : 0.023822 dxy : 0.033696 f0 : 0.000767 f : 0.007871 f+1 : 0.000959 f-1 : 0.000630 f+2 : 0.001361 f-2 : 0.001064 f+3 : 0.001232 f-3 : 0.001858 g0 : 0.000037 g : 0.000479 g+1 : 0.000044 g-1 : 0.000010 g+2 : 0.000037 g-2 : 0.000040 g+3 : 0.000094 g-3 : 0.000038 g+4 : 0.000088 g-4 : 0.000090 4 C s : 3.176600 s : 3.176600 pz : 0.943505 p : 2.783308 px : 0.893462 py : 0.946342 dz2 : 0.010074 d : 0.111651 dxz : 0.029290 dyz : 0.011014 dx2y2 : 0.027863 dxy : 0.033411 f0 : 0.000740 f : 0.008014 f+1 : 0.001013 f-1 : 0.000643 f+2 : 0.001425 f-2 : 0.001080 f+3 : 0.001208 f-3 : 0.001907 g0 : 0.000040 g : 0.000496 g+1 : 0.000044 g-1 : 0.000010 g+2 : 0.000042 g-2 : 0.000038 g+3 : 0.000096 g-3 : 0.000043 g+4 : 0.000087 g-4 : 0.000095 5 C s : 3.226144 s : 3.226144 pz : 0.971807 p : 2.921887 px : 0.954351 py : 0.995729 dz2 : 0.004244 d : 0.061378 dxz : 0.017344 dyz : 0.006269 dx2y2 : 0.009137 dxy : 0.024385 f0 : 0.000700 f : 0.005352 f+1 : 0.000634 f-1 : 0.000235 f+2 : 0.001033 f-2 : 0.000796 f+3 : 0.000708 f-3 : 0.001245 g0 : 0.000027 g : 0.000426 g+1 : 0.000043 g-1 : 0.000011 g+2 : 0.000039 g-2 : 0.000020 g+3 : 0.000097 g-3 : 0.000029 g+4 : 0.000087 g-4 : 0.000074 6 H s : 0.856805 s : 0.856805 pz : 0.016698 p : 0.044735 px : 0.011853 py : 0.016184 dz2 : 0.000626 d : 0.003803 dxz : 0.000591 dyz : 0.000731 dx2y2 : 0.001182 dxy : 0.000674 f0 : 0.000000 f : 0.000029 f+1 : 0.000004 f-1 : 0.000007 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000006 7 H s : 0.846041 s : 0.846041 pz : 0.017301 p : 0.044510 px : 0.012158 py : 0.015051 dz2 : 0.000955 d : 0.003775 dxz : 0.000614 dyz : 0.000616 dx2y2 : 0.000939 dxy : 0.000650 f0 : 0.000002 f : 0.000028 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000003 f-3 : 0.000004 8 H s : 0.866664 s : 0.866664 pz : 0.015921 p : 0.046977 px : 0.015977 py : 0.015080 dz2 : 0.000722 d : 0.003909 dxz : 0.000557 dyz : 0.000732 dx2y2 : 0.001231 dxy : 0.000668 f0 : 0.000000 f : 0.000028 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000006 9 H s : 0.868774 s : 0.868774 pz : 0.016550 p : 0.045442 px : 0.013226 py : 0.015666 dz2 : 0.000707 d : 0.003945 dxz : 0.000605 dyz : 0.000735 dx2y2 : 0.001243 dxy : 0.000656 f0 : 0.000000 f : 0.000030 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000007 10 H s : 0.869219 s : 0.869219 pz : 0.017160 p : 0.045523 px : 0.012754 py : 0.015609 dz2 : 0.001072 d : 0.003952 dxz : 0.000622 dyz : 0.000590 dx2y2 : 0.000907 dxy : 0.000762 f0 : 0.000002 f : 0.000030 f+1 : 0.000004 f-1 : 0.000009 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000004 11 H s : 0.866977 s : 0.866977 pz : 0.016697 p : 0.047039 px : 0.015341 py : 0.015001 dz2 : 0.001039 d : 0.003918 dxz : 0.000610 dyz : 0.000585 dx2y2 : 0.000912 dxy : 0.000772 f0 : 0.000002 f : 0.000028 f+1 : 0.000003 f-1 : 0.000009 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000004 12 H s : 0.845870 s : 0.845870 pz : 0.016566 p : 0.044519 px : 0.012755 py : 0.015198 dz2 : 0.000524 d : 0.003774 dxz : 0.000668 dyz : 0.000685 dx2y2 : 0.001280 dxy : 0.000617 f0 : 0.000001 f : 0.000028 f+1 : 0.000004 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000005 13 H s : 0.856726 s : 0.856726 pz : 0.017279 p : 0.044700 px : 0.011359 py : 0.016062 dz2 : 0.000998 d : 0.003799 dxz : 0.000606 dyz : 0.000621 dx2y2 : 0.000838 dxy : 0.000735 f0 : 0.000002 f : 0.000029 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.266481 1 C : 0.047856 2 C : 0.076445 3 C : 0.076466 4 C : 0.047885 5 C : 0.266455 6 H : -0.108156 7 H : -0.111594 8 H : -0.089848 9 H : -0.081220 10 H : -0.081214 11 H : -0.089812 12 H : -0.111579 13 H : -0.108164 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.626970 s : 2.626970 pz : 0.844592 p : 2.738818 px : 0.997112 py : 0.897115 dz2 : 0.024013 d : 0.335410 dxz : 0.090151 dyz : 0.024421 dx2y2 : 0.066188 dxy : 0.130637 f0 : 0.003854 f : 0.030608 f+1 : 0.003230 f-1 : 0.001059 f+2 : 0.005389 f-2 : 0.002784 f+3 : 0.004883 f-3 : 0.009409 g0 : 0.000174 g : 0.001713 g+1 : 0.000264 g-1 : 0.000053 g+2 : 0.000136 g-2 : 0.000155 g+3 : 0.000291 g-3 : 0.000077 g+4 : 0.000204 g-4 : 0.000358 1 C s : 2.612561 s : 2.612561 pz : 0.844576 p : 2.749496 px : 1.011336 py : 0.893584 dz2 : 0.065210 d : 0.538566 dxz : 0.129978 dyz : 0.059752 dx2y2 : 0.118706 dxy : 0.164920 f0 : 0.005241 f : 0.049014 f+1 : 0.005279 f-1 : 0.003626 f+2 : 0.010052 f-2 : 0.004559 f+3 : 0.006883 f-3 : 0.013374 g0 : 0.000243 g : 0.002508 g+1 : 0.000316 g-1 : 0.000155 g+2 : 0.000211 g-2 : 0.000245 g+3 : 0.000411 g-3 : 0.000268 g+4 : 0.000240 g-4 : 0.000418 2 C s : 2.608182 s : 2.608182 pz : 0.844255 p : 2.738653 px : 1.003241 py : 0.891156 dz2 : 0.064349 d : 0.526471 dxz : 0.129264 dyz : 0.058366 dx2y2 : 0.115270 dxy : 0.159222 f0 : 0.004936 f : 0.047732 f+1 : 0.005498 f-1 : 0.003474 f+2 : 0.009419 f-2 : 0.004961 f+3 : 0.006737 f-3 : 0.012707 g0 : 0.000250 g : 0.002518 g+1 : 0.000306 g-1 : 0.000151 g+2 : 0.000226 g-2 : 0.000230 g+3 : 0.000400 g-3 : 0.000292 g+4 : 0.000250 g-4 : 0.000412 3 C s : 2.608190 s : 2.608190 pz : 0.841935 p : 2.738677 px : 1.005177 py : 0.891564 dz2 : 0.047368 d : 0.526419 dxz : 0.123589 dyz : 0.062974 dx2y2 : 0.134645 dxy : 0.157844 f0 : 0.004030 f : 0.047730 f+1 : 0.006677 f-1 : 0.002736 f+2 : 0.007345 f-2 : 0.005208 f+3 : 0.007849 f-3 : 0.013884 g0 : 0.000289 g : 0.002517 g+1 : 0.000326 g-1 : 0.000096 g+2 : 0.000132 g-2 : 0.000259 g+3 : 0.000365 g-3 : 0.000185 g+4 : 0.000320 g-4 : 0.000545 4 C s : 2.612577 s : 2.612577 pz : 0.844176 p : 2.749517 px : 1.011688 py : 0.893653 dz2 : 0.046910 d : 0.538503 dxz : 0.126725 dyz : 0.066705 dx2y2 : 0.137421 dxy : 0.160743 f0 : 0.003951 f : 0.049012 f+1 : 0.007181 f-1 : 0.002596 f+2 : 0.007448 f-2 : 0.005583 f+3 : 0.008054 f-3 : 0.014199 g0 : 0.000298 g : 0.002507 g+1 : 0.000304 g-1 : 0.000099 g+2 : 0.000148 g-2 : 0.000256 g+3 : 0.000366 g-3 : 0.000221 g+4 : 0.000300 g-4 : 0.000516 5 C s : 2.626975 s : 2.626975 pz : 0.843604 p : 2.738820 px : 0.997952 py : 0.897264 dz2 : 0.025345 d : 0.335428 dxz : 0.086718 dyz : 0.028410 dx2y2 : 0.067699 dxy : 0.127257 f0 : 0.003351 f : 0.030609 f+1 : 0.004010 f-1 : 0.000943 f+2 : 0.005020 f-2 : 0.003150 f+3 : 0.004808 f-3 : 0.009326 g0 : 0.000190 g : 0.001713 g+1 : 0.000243 g-1 : 0.000064 g+2 : 0.000155 g-2 : 0.000130 g+3 : 0.000263 g-3 : 0.000119 g+4 : 0.000213 g-4 : 0.000337 6 H s : 0.810827 s : 0.810827 pz : 0.074675 p : 0.237735 px : 0.069564 py : 0.093496 dz2 : 0.009256 d : 0.058006 dxz : 0.008178 dyz : 0.011269 dx2y2 : 0.016451 dxy : 0.012853 f0 : 0.000083 f : 0.001588 f+1 : 0.000163 f-1 : 0.000258 f+2 : 0.000226 f-2 : 0.000252 f+3 : 0.000245 f-3 : 0.000362 7 H s : 0.814173 s : 0.814173 pz : 0.084203 p : 0.237997 px : 0.066065 py : 0.087729 dz2 : 0.012558 d : 0.057825 dxz : 0.009866 dyz : 0.010876 dx2y2 : 0.013560 dxy : 0.010965 f0 : 0.000112 f : 0.001598 f+1 : 0.000199 f-1 : 0.000285 f+2 : 0.000332 f-2 : 0.000247 f+3 : 0.000174 f-3 : 0.000248 8 H s : 0.791627 s : 0.791627 pz : 0.070070 p : 0.237149 px : 0.076550 py : 0.090529 dz2 : 0.009585 d : 0.059454 dxz : 0.007902 dyz : 0.012387 dx2y2 : 0.016541 dxy : 0.013039 f0 : 0.000085 f : 0.001617 f+1 : 0.000144 f-1 : 0.000288 f+2 : 0.000257 f-2 : 0.000251 f+3 : 0.000227 f-3 : 0.000365 9 H s : 0.790087 s : 0.790087 pz : 0.070574 p : 0.229709 px : 0.069074 py : 0.090062 dz2 : 0.009340 d : 0.059789 dxz : 0.008293 dyz : 0.012176 dx2y2 : 0.017068 dxy : 0.012914 f0 : 0.000088 f : 0.001634 f+1 : 0.000158 f-1 : 0.000275 f+2 : 0.000244 f-2 : 0.000257 f+3 : 0.000243 f-3 : 0.000369 10 H s : 0.790088 s : 0.790088 pz : 0.082007 p : 0.229705 px : 0.059615 py : 0.088083 dz2 : 0.012970 d : 0.059787 dxz : 0.009474 dyz : 0.012560 dx2y2 : 0.012970 dxy : 0.011813 f0 : 0.000132 f : 0.001634 f+1 : 0.000133 f-1 : 0.000350 f+2 : 0.000330 f-2 : 0.000278 f+3 : 0.000164 f-3 : 0.000247 11 H s : 0.791626 s : 0.791626 pz : 0.081282 p : 0.237123 px : 0.067258 py : 0.088583 dz2 : 0.012815 d : 0.059447 dxz : 0.009356 dyz : 0.012643 dx2y2 : 0.012584 dxy : 0.012048 f0 : 0.000131 f : 0.001617 f+1 : 0.000117 f-1 : 0.000354 f+2 : 0.000323 f-2 : 0.000288 f+3 : 0.000164 f-3 : 0.000239 12 H s : 0.814168 s : 0.814168 pz : 0.073369 p : 0.237990 px : 0.075025 py : 0.089595 dz2 : 0.008140 d : 0.057823 dxz : 0.009285 dyz : 0.010180 dx2y2 : 0.017889 dxy : 0.012330 f0 : 0.000097 f : 0.001598 f+1 : 0.000189 f-1 : 0.000201 f+2 : 0.000188 f-2 : 0.000266 f+3 : 0.000308 f-3 : 0.000348 13 H s : 0.810835 s : 0.810835 pz : 0.084288 p : 0.237733 px : 0.061611 py : 0.091834 dz2 : 0.012889 d : 0.058008 dxz : 0.009514 dyz : 0.011543 dx2y2 : 0.012236 dxy : 0.011826 f0 : 0.000125 f : 0.001588 f+1 : 0.000146 f-1 : 0.000331 f+2 : 0.000312 f-2 : 0.000274 f+3 : 0.000163 f-3 : 0.000239 ***************************** * 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 6.2151 6.0000 -0.2151 3.9041 3.9041 0.0000 1 C 6.0796 6.0000 -0.0796 3.9623 3.9623 0.0000 2 C 6.0699 6.0000 -0.0699 3.9446 3.9446 0.0000 3 C 6.0685 6.0000 -0.0685 3.9438 3.9438 0.0000 4 C 6.0801 6.0000 -0.0801 3.9623 3.9623 0.0000 5 C 6.2152 6.0000 -0.2152 3.9036 3.9036 0.0000 6 H 0.9054 1.0000 0.0946 1.0389 1.0389 -0.0000 7 H 0.8944 1.0000 0.1056 1.0292 1.0292 -0.0000 8 H 0.9176 1.0000 0.0824 1.0441 1.0441 -0.0000 9 H 0.9182 1.0000 0.0818 1.0406 1.0406 0.0000 10 H 0.9187 1.0000 0.0813 1.0408 1.0408 0.0000 11 H 0.9180 1.0000 0.0820 1.0444 1.0444 0.0000 12 H 0.8942 1.0000 0.1058 1.0292 1.0292 -0.0000 13 H 0.9053 1.0000 0.0947 1.0389 1.0389 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7241 B( 0-C , 3-C ) : 0.1007 B( 0-C , 6-H ) : 0.9921 B( 0-C , 7-H ) : 0.9876 B( 1-C , 2-C ) : 1.1705 B( 1-C , 8-H ) : 0.9875 B( 2-C , 3-C ) : 1.5976 B( 2-C , 5-C ) : 0.1007 B( 2-C , 9-H ) : 0.9941 B( 3-C , 4-C ) : 1.1701 B( 3-C , 10-H ) : 0.9942 B( 4-C , 5-C ) : 1.7239 B( 4-C , 11-H ) : 0.9880 B( 5-C , 12-H ) : 0.9877 B( 5-C , 13-H ) : 0.9919 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.287 sec Sum of individual times .... 19.352 sec ( 95.4%) SCF preparation .... 0.479 sec ( 2.4%) Fock matrix formation .... 15.572 sec ( 76.8%) Startup .... 0.057 sec ( 0.4% of F) Split-RI-J .... 12.702 sec ( 81.6% of F) XC integration .... 3.482 sec ( 22.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.540 sec ( 15.5% of XC) Density eval. .... 0.939 sec ( 27.0% of XC) XC-Functional eval. .... 0.029 sec ( 0.8% of XC) XC-Potential eval. .... 1.537 sec ( 44.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.247 sec ( 1.2%) Total Energy calculation .... 0.096 sec ( 0.5%) Population analysis .... 0.185 sec ( 0.9%) Orbital Transformation .... 0.385 sec ( 1.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.412 sec ( 7.0%) SOSCF solution .... 0.976 sec ( 4.8%) Finished LeanSCF after 20.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 83.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 14 Number of basis functions ... 854 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 ( 8 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 8 nuclei) Geometric perturbations ... NO ( 14 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0058, -0.0307, -0.0376) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.0 sec) Calculating integrals ... SD/FC/EFG integrals done ( 0.9 sec) Property integrals calculated in 2.0 sec Maximum memory used throughout the entire PROPINT-calculation: 83.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -233.177302906027 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 14 Number of basis functions ... 854 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 ... 0.005764 -0.030702 -0.037605 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 42 perturbations) Nucleus-orbit perturbations ... YES ( 18 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 42 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 18 Total number of triplet perturbations ... 42 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 ... 854 Dimension of the CPSCF-problem ... 18304 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 18 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.2883e-17 ( 0.4 sec 18/ 18 done) CP-SCF equations solved in 0.4 sec Response densities calculated in 0.2 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 854 Dimension of the CPSCF-problem ... 18304 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 42 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.4866e-01 ( 4.8 sec 0/ 42 done) ITERATION 1: ||err||_max = 1.0232e-01 ( 4.9 sec 0/ 42 done) ITERATION 2: ||err||_max = 3.5473e-02 ( 5.0 sec 0/ 42 done) ITERATION 3: ||err||_max = 6.9995e-03 ( 5.1 sec 0/ 42 done) ITERATION 4: ||err||_max = 1.1793e-03 ( 4.7 sec 2/ 42 done) ITERATION 5: ||err||_max = 1.9005e-04 ( 4.7 sec 38/ 42 done) ITERATION 6: ||err||_max = 3.2486e-05 ( 0.6 sec 42/ 42 done) CP-SCF equations solved in 29.7 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 539.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 14 Number of basis functions ... 854 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 ... 0.005764 -0.030702 -0.037605 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 ( 8 nuclei, 22 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 : -233.1773029060268243 Eh Basis : AO X Y Z Electronic contribution: 0.042460415 0.387069237 -0.277461680 Nuclear contribution : -0.043731604 -0.397883966 0.285317723 ----------------------------------------- Total Dipole Moment : -0.001271189 -0.010814729 0.007856043 ----------------------------------------- Magnitude (a.u.) : 0.013427274 Magnitude (Debye) : 0.034129419 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.491887 0.051627 0.046723 Rotational constants in MHz : 14746.393272 1547.730166 1400.715953 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000053 -0.013427 0.000123 x,y,z [Debye]: 0.000136 -0.034128 0.000313 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 22 ---- Number of nuclear pairs to calculate DSO terms: 22 Number of nuclear pairs to calculate PSO terms: 22 Number of nuclear pairs to calculate FC terms: 22 Number of nuclear pairs to calculate SD terms: 22 Number of nuclear pairs to calculate SD/FC terms: 22 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.1 sec) Processing PSO nuclear pairs ... done ( 0.4 sec) Processing SD/FC nuclear pairs ... done ( 0.9 sec) ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.4473 -3.4655 2.0078 3.9750 1.5692 -5.3403 -3.4659 -6.8584 -2.4540 Paramagnetic contribution to J (Hz): 9.3129 3.1261 -1.5351 -3.2513 -0.3222 3.6679 3.1564 4.9691 2.5537 Fermi-contact contribution to J (Hz): 2.9016 0.0000 0.0000 0.0000 2.9016 0.0000 0.0000 0.0000 2.9016 Spin-dipolar contribution to J (Hz): 0.8295 -0.8270 0.8086 1.0141 0.3378 -0.1532 -0.5461 -0.5275 0.1269 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9998 -0.5058 -0.7703 -0.5058 0.2778 2.3429 -0.7703 2.3429 1.7219 Total spin-spin coupling tensor J (Hz): 1.5969 -1.6722 0.5110 1.2320 4.7643 0.5173 -1.6258 -0.0739 4.8501 Diagonalized JT*J matrix: J[6,7](DSO) -8.367 4.827 -6.792 iso= -3.444 J[6,7](PSO) 8.460 -2.481 5.565 iso= 3.848 J[6,7](FC) 2.902 2.902 2.902 iso= 2.902 J[6,7](SD) 0.831 0.614 -0.150 iso= 0.431 J[6,7](SD/FC) -2.111 -1.491 3.603 iso= -0.000 --------------- --------------- --------------- --------------- J[6,7](Total) 1.715 4.370 5.127 iso= 3.737 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1102 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7736 3.1275 -1.6158 3.7753 -2.7921 -0.9500 -2.0919 -1.0818 -4.7611 Paramagnetic contribution to J (Hz): 1.9300 -3.0879 1.6796 -3.6350 2.1325 1.2438 2.0816 1.3552 4.2590 Fermi-contact contribution to J (Hz): 17.6572 0.0000 0.0000 0.0000 17.6572 0.0000 0.0000 0.0000 17.6572 Spin-dipolar contribution to J (Hz): 0.2996 -0.0140 0.0804 -0.1078 0.1550 -0.1695 0.1495 -0.1505 0.0957 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.0849 0.3674 -0.5842 0.3674 0.6826 -0.0941 -0.5842 -0.0941 0.4025 Total spin-spin coupling tensor J (Hz): 17.0283 0.3931 -0.4401 0.4000 17.8353 0.0302 -0.4449 0.0288 17.6533 Diagonalized JT*J matrix: J[6,8](DSO) -5.215 -5.130 1.018 iso= -3.109 J[6,8](PSO) 5.089 4.831 -1.599 iso= 2.774 J[6,8](FC) 17.657 17.657 17.657 iso= 17.657 J[6,8](SD) 0.404 -0.045 0.191 iso= 0.183 J[6,8](SD/FC) -1.255 0.453 0.802 iso= 0.000 --------------- --------------- --------------- --------------- J[6,8](Total) 16.681 17.765 18.070 iso= 17.506 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4895 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0050 1.0305 -0.6209 -3.6892 0.5490 -0.1754 2.8510 0.7870 1.3358 Paramagnetic contribution to J (Hz): -1.5677 -1.4604 1.1034 3.3504 -0.8804 0.0721 -2.4356 -0.9090 -1.5393 Fermi-contact contribution to J (Hz): -0.7485 0.0000 0.0000 0.0000 -0.7485 0.0000 0.0000 0.0000 -0.7485 Spin-dipolar contribution to J (Hz): 0.0110 -0.1101 0.0857 0.1110 -0.0047 0.0170 -0.0770 -0.0282 -0.0066 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4021 -0.4544 0.4388 -0.4544 -0.3334 0.0800 0.4388 0.0800 -0.0686 Total spin-spin coupling tensor J (Hz): 0.1019 -0.9944 1.0069 -0.6822 -1.4180 -0.0063 0.7772 -0.0701 -1.0272 Diagonalized JT*J matrix: J[6,9](DSO) 2.990 1.333 -0.434 iso= 1.297 J[6,9](PSO) -2.227 -1.711 -0.049 iso= -1.329 J[6,9](FC) -0.748 -0.748 -0.748 iso= -0.748 J[6,9](SD) 0.012 -0.012 -0.000 iso= -0.000 J[6,9](SD/FC) 0.742 -0.099 -0.643 iso= 0.000 --------------- --------------- --------------- --------------- J[6,9](Total) 0.769 -1.238 -1.874 iso= -0.781 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7526 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3830 0.5090 -0.0412 -1.3153 -1.4656 -0.1104 1.3004 0.2613 -1.1786 Paramagnetic contribution to J (Hz): -0.2632 -0.5101 0.0783 1.2886 1.4732 0.0565 -1.2444 -0.3100 1.1675 Fermi-contact contribution to J (Hz): 0.9339 0.0000 0.0000 0.0000 0.9339 0.0000 0.0000 0.0000 0.9339 Spin-dipolar contribution to J (Hz): -0.0438 0.1942 -0.1535 -0.2016 -0.0337 -0.0097 0.1377 0.0709 -0.0154 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3419 0.0211 -0.1020 0.0211 0.2131 -0.0920 -0.1020 -0.0920 0.1288 Total spin-spin coupling tensor J (Hz): 0.6679 0.2142 -0.2184 -0.2073 1.1208 -0.1556 0.0916 -0.0697 1.0361 Diagonalized JT*J matrix: J[6,10](DSO) 0.330 -1.251 -1.340 iso= -0.754 J[6,10](PSO) -0.211 1.193 1.395 iso= 0.792 J[6,10](FC) 0.934 0.934 0.934 iso= 0.934 J[6,10](SD) -0.045 0.009 -0.057 iso= -0.031 J[6,10](SD/FC) -0.341 0.082 0.259 iso= -0.000 --------------- --------------- --------------- --------------- J[6,10](Total) 0.667 0.966 1.191 iso= 0.942 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9491 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1246 0.8793 -0.4036 1.2909 -0.9150 -0.0329 -0.7064 -0.1168 -1.3754 Paramagnetic contribution to J (Hz): 0.2058 -0.8221 0.3880 -1.2422 0.8978 0.0194 0.6971 0.1050 1.3330 Fermi-contact contribution to J (Hz): -0.0912 0.0000 0.0000 0.0000 -0.0912 0.0000 0.0000 0.0000 -0.0912 Spin-dipolar contribution to J (Hz): 0.0049 -0.0190 0.0137 0.0475 0.0248 -0.0042 -0.0352 -0.0177 0.0120 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0703 0.0359 -0.0489 0.0359 0.0425 0.0074 -0.0489 0.0074 0.0279 Total spin-spin coupling tensor J (Hz): -0.0754 0.0741 -0.0507 0.1321 -0.0411 -0.0104 -0.0934 -0.0221 -0.0936 Diagonalized JT*J matrix: J[6,11](DSO) 0.122 -1.317 -1.220 iso= -0.805 J[6,11](PSO) -0.078 1.268 1.246 iso= 0.812 J[6,11](FC) -0.091 -0.091 -0.091 iso= -0.091 J[6,11](SD) 0.040 0.006 -0.004 iso= 0.014 J[6,11](SD/FC) 0.057 0.043 -0.099 iso= 0.000 --------------- --------------- --------------- --------------- J[6,11](Total) 0.050 -0.091 -0.169 iso= -0.070 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4579 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3698 -2.3059 2.6983 3.3548 -2.8044 1.6142 -1.4655 0.4591 -2.1773 Paramagnetic contribution to J (Hz): -2.4569 2.6573 -2.6724 -3.4434 1.8933 -1.3158 1.8151 -0.0709 1.4822 Fermi-contact contribution to J (Hz): 10.6382 0.0000 0.0000 0.0000 10.6382 0.0000 0.0000 0.0000 10.6382 Spin-dipolar contribution to J (Hz): 0.1793 -0.2832 0.2763 0.3641 -0.0325 -0.0115 -0.2019 -0.1432 -0.0843 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3678 -0.1219 -0.0161 -0.1219 0.1819 -0.0421 -0.0161 -0.0421 0.1860 Total spin-spin coupling tensor J (Hz): 11.3627 -0.0537 0.2860 0.1536 9.8765 0.2448 0.1315 0.2030 10.0447 Diagonalized JT*J matrix: J[7,8](DSO) -3.545 -1.541 3.473 iso= -0.537 J[7,8](PSO) 2.388 1.060 -2.529 iso= 0.306 J[7,8](FC) 10.638 10.638 10.638 iso= 10.638 J[7,8](SD) 0.025 -0.149 0.186 iso= 0.021 J[7,8](SD/FC) 0.211 0.158 -0.369 iso= 0.000 --------------- --------------- --------------- --------------- J[7,8](Total) 9.718 10.167 11.400 iso= 10.428 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7834 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6743 -0.5719 0.4369 -2.1717 -0.9667 -1.7571 1.6137 -1.4308 -1.3714 Paramagnetic contribution to J (Hz): 2.6340 0.4442 -0.3233 2.0322 0.8776 1.6936 -1.4914 1.3697 1.3045 Fermi-contact contribution to J (Hz): -0.8159 0.0000 0.0000 0.0000 -0.8159 0.0000 0.0000 0.0000 -0.8159 Spin-dipolar contribution to J (Hz): 0.0206 0.0856 -0.0580 -0.0696 0.0119 -0.0249 0.0559 0.0066 0.0036 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0900 0.1704 -0.1646 0.1704 -0.1051 0.3211 -0.1646 0.3211 0.0152 Total spin-spin coupling tensor J (Hz): -0.7456 0.1283 -0.1089 -0.0386 -0.9982 0.2327 0.0136 0.2666 -0.8639 Diagonalized JT*J matrix: J[7,9](DSO) -2.753 -2.957 0.697 iso= -1.671 J[7,9](PSO) 2.616 2.887 -0.687 iso= 1.605 J[7,9](FC) -0.816 -0.816 -0.816 iso= -0.816 J[7,9](SD) -0.003 0.022 0.016 iso= 0.012 J[7,9](SD/FC) 0.285 0.124 -0.408 iso= 0.000 --------------- --------------- --------------- --------------- J[7,9](Total) -0.671 -0.739 -1.197 iso= -0.869 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6159 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6620 -0.7969 0.8143 1.0050 -0.7394 0.4132 -0.5113 0.0461 -0.5941 Paramagnetic contribution to J (Hz): -0.5205 0.8130 -0.7857 -1.0112 0.6837 -0.4160 0.5564 -0.0443 0.5443 Fermi-contact contribution to J (Hz): -0.1263 0.0000 0.0000 0.0000 -0.1263 0.0000 0.0000 0.0000 -0.1263 Spin-dipolar contribution to J (Hz): -0.0522 -0.0172 0.0014 -0.0358 -0.0213 0.0108 0.0151 0.0145 -0.0046 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0685 0.0539 -0.0209 0.0539 -0.0298 0.0162 -0.0209 0.0162 -0.0387 Total spin-spin coupling tensor J (Hz): 0.0316 0.0529 0.0091 0.0119 -0.2330 0.0243 0.0394 0.0325 -0.2193 Diagonalized JT*J matrix: J[7,11](DSO) 0.684 -0.456 -0.899 iso= -0.224 J[7,11](PSO) -0.535 0.398 0.845 iso= 0.236 J[7,11](FC) -0.126 -0.126 -0.126 iso= -0.126 J[7,11](SD) -0.049 0.003 -0.032 iso= -0.026 J[7,11](SD/FC) 0.062 -0.023 -0.039 iso= 0.000 --------------- --------------- --------------- --------------- J[7,11](Total) 0.034 -0.203 -0.252 iso= -0.140 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6213 1.4556 -1.2456 1.2400 -0.2259 -3.0826 -1.0872 -3.0397 -2.7476 Paramagnetic contribution to J (Hz): 5.2290 -1.5386 1.2810 -1.3286 0.2983 2.8156 1.1267 2.7736 2.6850 Fermi-contact contribution to J (Hz): 12.8666 0.0000 0.0000 0.0000 12.8666 0.0000 0.0000 0.0000 12.8666 Spin-dipolar contribution to J (Hz): 0.0091 0.0095 -0.0104 -0.0155 -0.0708 0.0675 0.0081 0.0727 -0.0265 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0546 0.3988 -0.3715 0.3988 -0.0813 0.4637 -0.3715 0.4637 0.0267 Total spin-spin coupling tensor J (Hz): 12.5379 0.3253 -0.3465 0.2947 12.7868 0.2642 -0.3239 0.2704 12.8043 Diagonalized JT*J matrix: J[8,9](DSO) -3.780 -0.055 -4.760 iso= -2.865 J[8,9](PSO) 3.809 -0.090 4.494 iso= 2.737 J[8,9](FC) 12.867 12.867 12.867 iso= 12.867 J[8,9](SD) -0.054 -0.060 0.025 iso= -0.029 J[8,9](SD/FC) -0.765 0.323 0.442 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 12.077 12.985 13.067 iso= 12.710 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8740 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9958 -1.8452 1.3197 -1.0113 -0.8232 -1.6692 0.7069 -1.8395 -1.3168 Paramagnetic contribution to J (Hz): 2.9285 1.7571 -1.2442 0.8749 0.7492 1.6073 -0.5957 1.7874 1.2573 Fermi-contact contribution to J (Hz): -1.0005 0.0000 0.0000 0.0000 -1.0005 0.0000 0.0000 0.0000 -1.0005 Spin-dipolar contribution to J (Hz): -0.0194 -0.0302 0.0183 0.0461 0.0022 0.0077 -0.0377 -0.0079 -0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0017 0.1169 -0.1391 0.1169 -0.0459 0.2469 -0.1391 0.2469 0.0476 Total spin-spin coupling tensor J (Hz): -1.0888 -0.0014 -0.0453 0.0266 -1.1182 0.1927 -0.0656 0.1869 -1.0144 Diagonalized JT*J matrix: J[8,10](DSO) -2.813 -3.622 1.299 iso= -1.712 J[8,10](PSO) 2.693 3.489 -1.247 iso= 1.645 J[8,10](FC) -1.000 -1.000 -1.000 iso= -1.000 J[8,10](SD) -0.000 -0.013 -0.006 iso= -0.006 J[8,10](SD/FC) 0.257 0.062 -0.319 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) -0.864 -1.084 -1.274 iso= -1.074 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1605 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4807 -2.2338 1.5818 1.9507 2.5462 1.3019 -1.4946 0.4507 3.1416 Paramagnetic contribution to J (Hz): -2.3953 2.2607 -1.2599 -1.9049 -3.1617 -1.2771 1.8026 -0.4299 -3.6889 Fermi-contact contribution to J (Hz): -0.2623 0.0000 0.0000 0.0000 -0.2623 0.0000 0.0000 0.0000 -0.2623 Spin-dipolar contribution to J (Hz): -0.0556 0.1130 -0.0957 -0.1393 -0.0927 0.0502 0.0883 0.1033 -0.0442 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.2265 0.0280 0.3439 0.0280 -0.6729 0.0933 0.3439 0.0933 -0.5535 Total spin-spin coupling tensor J (Hz): 1.9940 0.1679 0.5701 -0.0655 -1.6434 0.1683 0.7402 0.2175 -1.4072 Diagonalized JT*J matrix: J[8,11](DSO) 3.777 2.096 3.295 iso= 3.056 J[8,11](PSO) -4.372 -2.510 -2.364 iso= -3.082 J[8,11](FC) -0.262 -0.262 -0.262 iso= -0.262 J[8,11](SD) 0.014 -0.139 -0.068 iso= -0.064 J[8,11](SD/FC) -0.555 -0.492 1.047 iso= 0.000 --------------- --------------- --------------- --------------- J[8,11](Total) -1.398 -1.307 1.648 iso= -0.352 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6157 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6140 -1.0183 0.9661 0.7838 -0.7496 0.3751 -0.3596 0.0091 -0.5359 Paramagnetic contribution to J (Hz): -0.4725 1.0341 -0.9372 -0.7905 0.6939 -0.3779 0.4049 -0.0073 0.4861 Fermi-contact contribution to J (Hz): -0.1252 0.0000 0.0000 0.0000 -0.1252 0.0000 0.0000 0.0000 -0.1252 Spin-dipolar contribution to J (Hz): -0.0420 0.0284 -0.0300 0.0098 -0.0192 0.0184 -0.0164 0.0222 -0.0164 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0453 -0.0522 0.0522 -0.0522 -0.0347 -0.0018 0.0522 -0.0018 -0.0106 Total spin-spin coupling tensor J (Hz): 0.0196 -0.0081 0.0511 -0.0491 -0.2348 0.0138 0.0811 0.0222 -0.2019 Diagonalized JT*J matrix: J[8,12](DSO) 0.651 -0.456 -0.866 iso= -0.224 J[8,12](PSO) -0.515 0.398 0.824 iso= 0.236 J[8,12](FC) -0.125 -0.125 -0.125 iso= -0.125 J[8,12](SD) -0.061 0.003 -0.020 iso= -0.026 J[8,12](SD/FC) 0.086 -0.023 -0.063 iso= 0.000 --------------- --------------- --------------- --------------- J[8,12](Total) 0.036 -0.202 -0.251 iso= -0.139 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9487 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5739 -1.1688 1.0105 -0.7572 -1.0090 -0.3807 0.7078 -0.4643 -0.8322 Paramagnetic contribution to J (Hz): 0.6345 1.1321 -0.9612 0.7119 0.9874 0.3512 -0.6522 0.4366 0.8147 Fermi-contact contribution to J (Hz): -0.0887 0.0000 0.0000 0.0000 -0.0887 0.0000 0.0000 0.0000 -0.0887 Spin-dipolar contribution to J (Hz): -0.0007 -0.0436 0.0308 0.0228 0.0237 -0.0084 -0.0181 -0.0218 0.0185 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0872 -0.0414 0.0042 -0.0414 0.0390 -0.0059 0.0042 -0.0059 0.0482 Total spin-spin coupling tensor J (Hz): -0.1159 -0.1218 0.0843 -0.0638 -0.0476 -0.0439 0.0417 -0.0555 -0.0394 Diagonalized JT*J matrix: J[8,13](DSO) 0.748 -1.317 -1.845 iso= -0.805 J[8,13](PSO) -0.645 1.268 1.814 iso= 0.812 J[8,13](FC) -0.089 -0.089 -0.089 iso= -0.089 J[8,13](SD) 0.028 0.006 0.007 iso= 0.014 J[8,13](SD/FC) 0.009 0.043 -0.052 iso= 0.000 --------------- --------------- --------------- --------------- J[8,13](Total) 0.051 -0.089 -0.165 iso= -0.068 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3895 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7661 2.9606 -1.2111 -3.0857 -2.5390 0.5178 3.2362 1.7486 -1.6086 Paramagnetic contribution to J (Hz): -2.8390 -3.1344 1.6323 3.2443 1.6577 -0.2151 -3.0596 -1.5136 0.9580 Fermi-contact contribution to J (Hz): 11.4963 0.0000 0.0000 0.0000 11.4963 0.0000 0.0000 0.0000 11.4963 Spin-dipolar contribution to J (Hz): 0.2834 0.2913 -0.1271 -0.2299 0.0381 -0.1860 0.2591 -0.0802 -0.0406 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2118 -0.0029 -0.0579 -0.0029 0.1228 -0.0351 -0.0579 -0.0351 0.0892 Total spin-spin coupling tensor J (Hz): 12.4951 0.1145 0.2361 -0.0743 10.7759 0.0817 0.3778 0.1197 10.8942 Diagonalized JT*J matrix: J[9,10](DSO) -3.354 -0.981 3.954 iso= -0.127 J[9,10](PSO) 2.280 0.467 -2.971 iso= -0.074 J[9,10](FC) 11.496 11.496 11.496 iso= 11.496 J[9,10](SD) 0.136 -0.152 0.296 iso= 0.094 J[9,10](SD/FC) 0.147 0.076 -0.223 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 10.706 10.907 12.553 iso= 11.388 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8744 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2664 1.4731 -0.9722 2.3072 -0.6714 -1.1057 -1.5855 -1.2753 -2.1977 Paramagnetic contribution to J (Hz): 2.2517 -1.3218 0.8824 -2.2041 0.6083 1.0845 1.5312 1.2639 2.0746 Fermi-contact contribution to J (Hz): -1.0056 0.0000 0.0000 0.0000 -1.0056 0.0000 0.0000 0.0000 -1.0056 Spin-dipolar contribution to J (Hz): -0.0229 -0.0468 0.0298 0.0297 0.0014 0.0049 -0.0264 -0.0106 0.0024 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0716 -0.1992 0.0794 -0.1992 -0.0605 0.1933 0.0794 0.1933 0.1321 Total spin-spin coupling tensor J (Hz): -1.1147 -0.0947 0.0194 -0.0664 -1.1277 0.1770 -0.0013 0.1712 -0.9941 Diagonalized JT*J matrix: J[9,11](DSO) -2.813 -3.605 1.282 iso= -1.712 J[9,11](PSO) 2.693 3.475 -1.233 iso= 1.645 J[9,11](FC) -1.006 -1.006 -1.006 iso= -1.006 J[9,11](SD) -0.000 -0.013 -0.006 iso= -0.006 J[9,11](SD/FC) 0.258 0.059 -0.317 iso= 0.000 --------------- --------------- --------------- --------------- J[9,11](Total) -0.868 -1.089 -1.279 iso= -1.079 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7528 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5683 1.3517 -0.6240 -0.4726 -1.4273 0.0331 0.7173 0.4038 -1.4029 Paramagnetic contribution to J (Hz): -0.4373 -1.3018 0.6257 0.4968 1.4372 -0.0784 -0.6966 -0.4438 1.3782 Fermi-contact contribution to J (Hz): 0.9335 0.0000 0.0000 0.0000 0.9335 0.0000 0.0000 0.0000 0.9335 Spin-dipolar contribution to J (Hz): -0.0448 0.1893 -0.1502 -0.2057 -0.0340 -0.0102 0.1404 0.0701 -0.0143 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3490 -0.0122 -0.0788 -0.0122 0.2112 -0.0971 -0.0788 -0.0971 0.1378 Total spin-spin coupling tensor J (Hz): 0.6707 0.2270 -0.2272 -0.1936 1.1206 -0.1526 0.0823 -0.0671 1.0323 Diagonalized JT*J matrix: J[9,13](DSO) 0.636 -1.252 -1.647 iso= -0.754 J[9,13](PSO) -0.499 1.193 1.684 iso= 0.793 J[9,13](FC) 0.934 0.934 0.934 iso= 0.934 J[9,13](SD) -0.046 0.009 -0.055 iso= -0.031 J[9,13](SD/FC) -0.357 0.082 0.275 iso= -0.000 --------------- --------------- --------------- --------------- J[9,13](Total) 0.667 0.966 1.190 iso= 0.941 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1382 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0058 -0.3004 -0.0322 -0.5152 -0.3073 -3.3811 0.1259 -3.3361 -2.2806 Paramagnetic contribution to J (Hz): 5.6671 0.4598 -0.0998 0.6691 0.3906 3.1553 -0.2539 3.1116 2.1537 Fermi-contact contribution to J (Hz): 12.8428 0.0000 0.0000 0.0000 12.8428 0.0000 0.0000 0.0000 12.8428 Spin-dipolar contribution to J (Hz): 0.0056 -0.0065 0.0009 -0.0316 -0.0708 0.0646 0.0193 0.0698 -0.0219 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1493 -0.5415 0.2789 -0.5415 -0.1235 0.3051 0.2789 0.3051 0.2727 Total spin-spin coupling tensor J (Hz): 12.3604 -0.3886 0.1478 -0.4191 12.7318 0.1439 0.1702 0.1504 12.9667 Diagonalized JT*J matrix: J[10,11](DSO) -3.745 -0.088 -4.761 iso= -2.865 J[10,11](PSO) 3.777 -0.060 4.495 iso= 2.737 J[10,11](FC) 12.843 12.843 12.843 iso= 12.843 J[10,11](SD) -0.054 -0.058 0.026 iso= -0.029 J[10,11](SD/FC) -0.768 0.328 0.441 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 12.052 12.964 13.043 iso= 12.686 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7838 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9773 2.5993 -1.7551 0.9998 -0.8218 -1.2179 -0.5782 -0.8931 -2.2132 Paramagnetic contribution to J (Hz): 1.9996 -2.4422 1.6718 -0.8544 0.7458 1.2028 0.5035 0.8804 2.0707 Fermi-contact contribution to J (Hz): -0.8196 0.0000 0.0000 0.0000 -0.8196 0.0000 0.0000 0.0000 -0.8196 Spin-dipolar contribution to J (Hz): 0.0181 0.0739 -0.0502 -0.0817 0.0112 -0.0269 0.0644 0.0047 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0053 -0.2694 0.1391 -0.2694 -0.1259 0.2470 0.1391 0.2470 0.1313 Total spin-spin coupling tensor J (Hz): -0.7844 -0.0383 0.0056 -0.2057 -1.0102 0.2050 0.1288 0.2389 -0.8240 Diagonalized JT*J matrix: J[10,12](DSO) -2.753 -3.220 0.961 iso= -1.671 J[10,12](PSO) 2.616 3.114 -0.914 iso= 1.605 J[10,12](FC) -0.820 -0.820 -0.820 iso= -0.820 J[10,12](SD) -0.003 0.024 0.015 iso= 0.012 J[10,12](SD/FC) 0.285 0.160 -0.445 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) -0.674 -0.742 -1.202 iso= -0.873 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4898 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5630 3.5734 -2.3796 -1.1460 0.6647 0.2582 1.0927 1.2162 0.6590 Paramagnetic contribution to J (Hz): -1.9444 -3.1789 2.2915 1.6317 -0.9581 -0.2217 -1.2478 -1.1982 -1.0815 Fermi-contact contribution to J (Hz): -0.7417 0.0000 0.0000 0.0000 -0.7417 0.0000 0.0000 0.0000 -0.7417 Spin-dipolar contribution to J (Hz): 0.0118 -0.1077 0.0842 0.1133 -0.0048 0.0176 -0.0785 -0.0272 -0.0071 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5976 0.4348 -0.1785 0.4348 -0.2932 0.2308 -0.1785 0.2308 -0.3043 Total spin-spin coupling tensor J (Hz): 0.4863 0.7216 -0.1824 1.0337 -1.3332 0.2849 -0.4121 0.2216 -1.4755 Diagonalized JT*J matrix: J[10,13](DSO) 3.133 1.332 -0.579 iso= 1.296 J[10,13](PSO) -2.364 -1.710 0.090 iso= -1.328 J[10,13](FC) -0.742 -0.742 -0.742 iso= -0.742 J[10,13](SD) 0.010 -0.011 0.002 iso= -0.000 J[10,13](SD/FC) 0.735 -0.099 -0.637 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.772 -1.230 -1.865 iso= -0.774 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4577 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1280 -3.4198 3.4620 2.2423 -2.8546 1.4220 -0.7026 0.2734 -1.8833 Paramagnetic contribution to J (Hz): -2.2797 3.4746 -3.2327 -2.6275 1.9297 -1.1736 1.2556 0.0642 1.2662 Fermi-contact contribution to J (Hz): 10.6357 0.0000 0.0000 0.0000 10.6357 0.0000 0.0000 0.0000 10.6357 Spin-dipolar contribution to J (Hz): 0.1697 -0.3246 0.3049 0.3242 -0.0339 -0.0186 -0.1745 -0.1506 -0.0743 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3169 0.1047 -0.1771 0.1047 0.1934 -0.0039 -0.1771 -0.0039 0.1236 Total spin-spin coupling tensor J (Hz): 11.3368 -0.1651 0.3571 0.0437 9.8704 0.2259 0.2014 0.1832 10.0679 Diagonalized JT*J matrix: J[11,12](DSO) -3.554 -1.540 3.484 iso= -0.537 J[11,12](PSO) 2.395 1.059 -2.537 iso= 0.305 J[11,12](FC) 10.636 10.636 10.636 iso= 10.636 J[11,12](SD) 0.025 -0.149 0.186 iso= 0.020 J[11,12](SD/FC) 0.215 0.158 -0.373 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 9.716 10.163 11.396 iso= 10.425 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1102 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.1565 -3.1718 2.7332 -2.5237 -3.0804 -2.0198 2.2569 -2.1516 -3.0899 Paramagnetic contribution to J (Hz): 3.2603 2.9707 -2.5035 2.4233 2.4097 2.2729 -2.1013 2.3842 2.6514 Fermi-contact contribution to J (Hz): 17.6441 0.0000 0.0000 0.0000 17.6441 0.0000 0.0000 0.0000 17.6441 Spin-dipolar contribution to J (Hz): 0.3406 0.1697 -0.0464 0.0755 0.1639 -0.1385 0.0229 -0.1194 0.0471 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2499 -0.3961 -0.0575 -0.3961 0.6462 -0.2224 -0.0575 -0.2224 0.6038 Total spin-spin coupling tensor J (Hz): 16.8385 -0.4275 0.1258 -0.4210 17.7836 -0.1077 0.1210 -0.1092 17.8565 Diagonalized JT*J matrix: J[11,13](DSO) -5.218 -5.130 1.021 iso= -3.109 J[11,13](PSO) 5.092 4.831 -1.601 iso= 2.774 J[11,13](FC) 17.644 17.644 17.644 iso= 17.644 J[11,13](SD) 0.405 -0.045 0.192 iso= 0.184 J[11,13](SD/FC) -1.252 0.453 0.799 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 16.671 17.753 18.055 iso= 17.493 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.1811 -2.2485 1.1694 5.1928 1.6239 -5.1379 -4.3047 -6.6478 -2.7757 Paramagnetic contribution to J (Hz): 9.0935 2.1201 -0.8438 -4.2577 -0.3676 3.5008 3.8480 4.7950 2.8191 Fermi-contact contribution to J (Hz): 2.8820 0.0000 0.0000 0.0000 2.8820 0.0000 0.0000 0.0000 2.8820 Spin-dipolar contribution to J (Hz): 0.8223 -0.8629 0.8312 0.9798 0.3346 -0.1590 -0.5244 -0.5319 0.1348 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9929 -0.4789 -0.7771 -0.4789 0.2739 2.3530 -0.7771 2.3530 1.7186 Total spin-spin coupling tensor J (Hz): 1.6238 -1.4701 0.3797 1.4360 4.7469 0.5569 -1.7582 -0.0317 4.7788 Diagonalized JT*J matrix: J[12,13](DSO) -8.489 4.942 -6.786 iso= -3.444 J[12,13](PSO) 8.559 -2.575 5.561 iso= 3.848 J[12,13](FC) 2.882 2.882 2.882 iso= 2.882 J[12,13](SD) 0.841 0.601 -0.150 iso= 0.431 J[12,13](SD/FC) -2.091 -1.512 3.603 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 1.702 4.338 5.110 iso= 3.717 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 6 H 7 H 8 H 9 H 10 H 11 H 6 H 0.000 3.737 17.506 -0.781 0.942 -0.070 7 H 3.737 0.000 10.428 -0.869 0.000 -0.140 8 H 17.506 10.428 0.000 12.710 -1.074 -0.352 9 H -0.781 -0.869 12.710 0.000 11.388 -1.079 10 H 0.942 0.000 -1.074 11.388 0.000 12.686 11 H -0.070 -0.140 -0.352 -1.079 12.686 0.000 12 H 0.000 0.000 -0.139 0.000 -0.873 10.425 13 H 0.000 0.000 -0.068 0.941 -0.774 17.493 12 H 13 H 6 H 0.000 0.000 7 H 0.000 0.000 8 H -0.139 -0.068 9 H 0.000 0.941 10 H -0.873 -0.774 11 H 10.425 17.493 12 H 0.000 3.717 13 H 3.717 0.000 NMR spin-spin coupling calculation done in 1.4 sec Maximum memory used throughout the entire PROP-calculation: 85.0 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 ... 61.122 sec (= 1.019 min) Startup calculation ... 2.821 sec (= 0.047 min) 4.6 % SCF iterations ... 21.732 sec (= 0.362 min) 35.6 % Property integrals ... 2.594 sec (= 0.043 min) 4.2 % SCF Response ... 31.768 sec (= 0.529 min) 52.0 % Property calculations ... 2.208 sec (= 0.037 min) 3.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 1 seconds 728 msec