***************** * 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 15:13:13 2026 * Host name: algochem-pc1 * Process ID: 86349 * Working dir.: /home/kilian/NMRProject/Butadien/alt_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 3.093801 0.113562 -0.337575 C 1.815285 0.492786 -0.580287 C 0.643270 -0.193961 -0.080644 C -0.642987 0.193396 -0.328726 C -1.815412 -0.493000 0.170674 C -3.093613 -0.113251 -0.072414 H 3.318540 -0.773270 0.277779 H 3.948921 0.674013 -0.743630 H 1.630294 1.387947 -1.201918 H 0.815268 -1.091196 0.542484 H -0.815273 1.090581 -0.951816 H -1.630900 -1.388234 0.792357 H -3.949371 -0.673050 0.333189 H -3.317822 0.773677 -0.687838 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.846437 0.214601 -0.637924 1 C 6.0000 0 12.011 3.430392 0.931231 -1.096584 2 C 6.0000 0 12.011 1.215604 -0.366533 -0.152395 3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202 4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527 5 C 6.0000 0 12.011 -5.846081 -0.214013 -0.136843 6 H 1.0000 0 1.008 6.271132 -1.461269 0.524926 7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257 8 H 1.0000 0 1.008 3.080809 2.622840 -2.271296 9 H 1.0000 0 1.008 1.540633 -2.062062 1.025146 10 H 1.0000 0 1.008 -1.540643 2.060899 -1.798672 11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497338 12 H 1.0000 0 1.008 -7.463230 -1.271880 0.629636 13 H 1.0000 0 1.008 -6.269775 1.462038 -1.299825 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355478926201 0.00000000 0.00000000 C 2 1 0 1.447371317141 124.69576483 0.00000000 C 3 2 1 1.366033379615 124.41809069 179.99272602 C 4 3 2 1.447453007680 124.44129637 179.99979881 C 5 4 3 1.355396205966 124.68880154 180.00744568 H 1 2 3 1.102560274843 121.14642161 0.00000000 H 1 2 3 1.100098268713 121.63821267 179.99770681 H 2 1 3 1.105422989703 119.01879844 179.99403164 H 3 2 1 1.105849203831 116.97128478 0.00000000 H 4 3 2 1.105832056924 118.62587062 0.00000000 H 5 4 3 1.105431293835 116.28748335 0.00000000 H 6 5 4 1.100095663374 121.66106569 180.00208939 H 6 5 4 1.102568661191 121.14836972 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561483950822 0.00000000 0.00000000 C 2 1 0 2.735135403490 124.69576483 0.00000000 C 3 2 1 2.581428977267 124.41809069 179.99272602 C 4 3 2 2.735289776235 124.44129637 179.99979881 C 5 4 3 2.561327632231 124.68880154 180.00744568 H 1 2 3 2.083536965593 121.14642161 0.00000000 H 1 2 3 2.078884448269 121.63821267 179.99770681 H 2 1 3 2.088946712678 119.01879844 179.99403164 H 3 2 1 2.089752140655 116.97128478 0.00000000 H 4 3 2 2.089719737697 118.62587062 0.00000000 H 5 4 3 2.088962405214 116.28748335 0.00000000 H 6 5 4 2.078879524891 121.66106569 180.00208939 H 6 5 4 2.083552813496 121.14836972 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 ... 25803 Total number of primitive shell pairs ... 68839 Primitive shell pairs kept ... 39072 la=0 lb=0: 3820 shell pairs la=1 lb=0: 6092 shell pairs la=1 lb=1: 2512 shell pairs la=2 lb=0: 3768 shell pairs la=2 lb=1: 3050 shell pairs la=2 lb=2: 959 shell pairs la=3 lb=0: 1816 shell pairs la=3 lb=1: 1462 shell pairs la=3 lb=2: 886 shell pairs la=3 lb=3: 230 shell pairs la=4 lb=0: 466 shell pairs la=4 lb=1: 370 shell pairs la=4 lb=2: 242 shell pairs la=4 lb=3: 112 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 = 39.06 MB left = 4056.94 MB needed = 11.14 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398605397136 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.408e-05 Time for diagonalization ... 0.109 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.061 sec Total time needed ... 0.176 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 ... 65596 Total number of batches ... 1030 Average number of points per batch ... 63 Average number of grid points per atom ... 4685 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 75.6 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 .... 192.3986053971 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 ( 0.2 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 43.993206388 EX = -32.929755536 EC = -1.398372464 EX+EC = -34.328127999 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 64.4 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 -233.0277296639842177 0.00e+00 7.57e-04 2.66e-02 1.38e-01 0.700 2.8 2 -233.1010960183986356 -7.34e-02 5.51e-04 1.62e-02 6.86e-02 0.700 3.0 ***Turning on AO-DIIS*** 3 -233.1293952332194692 -2.83e-02 2.31e-04 5.37e-03 2.34e-02 0.700 2.8 4 -233.1451657741530141 -1.58e-02 3.85e-04 8.14e-03 9.38e-03 0.000 3.3 5 -233.1798320481244389 -3.47e-02 9.05e-05 1.71e-03 6.43e-03 0.000 3.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -233.1801886315333547 -3.57e-04 3.30e-05 5.67e-04 1.57e-03 2.9 *** Restarting incremental Fock matrix formation *** 7 -233.1802178001848063 -2.92e-05 2.91e-05 5.11e-04 4.42e-04 2.7 8 -233.1802043211497164 1.35e-05 1.41e-05 4.04e-04 1.37e-03 2.6 9 -233.1802224178974541 -1.81e-05 7.50e-06 1.24e-04 1.25e-04 2.6 10 -233.1802218283367267 5.90e-07 3.33e-06 9.75e-05 1.04e-04 3.3 11 -233.1802227521319253 -9.24e-07 1.02e-06 1.89e-05 1.72e-05 2.7 12 -233.1802227728224182 -2.07e-08 4.74e-07 1.32e-05 2.16e-05 2.0 13 -233.1802226775610904 9.53e-08 9.03e-07 3.11e-05 2.92e-06 2.2 14 -233.1802226643393681 1.32e-08 4.07e-07 1.24e-05 8.54e-06 2.1 15 -233.1802227122702504 -4.79e-08 7.48e-07 1.49e-05 4.82e-06 2.0 16 -233.1802226610643913 5.12e-08 5.93e-07 1.69e-05 1.84e-06 1.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -233.18022273168091 Eh -6345.15644 eV Components: Nuclear Repulsion : 192.39860539713581 Eh 5235.43222 eV Electronic Energy : -425.57882812881672 Eh -11580.58866 eV One Electron Energy: -693.27059976271892 Eh -18864.85209 eV Two Electron Energy: 267.69177163390219 Eh 7284.26343 eV Virial components: Potential Energy : -465.00098626272620 Eh -12653.32012 eV Kinetic Energy : 231.82076353104532 Eh 6308.16368 eV Virial Ratio : 2.00586426849747 DFT components: N(Alpha) : 22.000018908211 electrons N(Beta) : 22.000018908211 electrons N(Total) : 44.000037816423 electrons E(X) : -33.675744864490 Eh E(C) : -1.403883019290 Eh E(XC) : -35.079627883780 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.1206e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6910e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9259e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5680e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8443e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.9107e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900892 -269.4170 1 2.0000 -9.900865 -269.4162 2 2.0000 -9.900496 -269.4062 3 2.0000 -9.900005 -269.3928 4 2.0000 -9.891219 -269.1538 5 2.0000 -9.891215 -269.1537 6 2.0000 -0.746939 -20.3252 7 2.0000 -0.708376 -19.2759 8 2.0000 -0.652104 -17.7446 9 2.0000 -0.563422 -15.3315 10 2.0000 -0.502781 -13.6814 11 2.0000 -0.498211 -13.5570 12 2.0000 -0.436817 -11.8864 13 2.0000 -0.413169 -11.2429 14 2.0000 -0.383539 -10.4366 15 2.0000 -0.360781 -9.8174 16 2.0000 -0.337734 -9.1902 17 2.0000 -0.319860 -8.7038 18 2.0000 -0.312130 -8.4935 19 2.0000 -0.306985 -8.3535 20 2.0000 -0.266116 -7.2414 21 2.0000 -0.197674 -5.3790 22 0.0000 -0.090238 -2.4555 23 0.0000 -0.013229 -0.3600 24 0.0000 -0.003120 -0.0849 25 0.0000 0.001944 0.0529 26 0.0000 0.006390 0.1739 27 0.0000 0.012008 0.3268 28 0.0000 0.027563 0.7500 29 0.0000 0.030419 0.8277 30 0.0000 0.053898 1.4666 31 0.0000 0.054180 1.4743 32 0.0000 0.061303 1.6681 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.216302 1 C : -0.060421 2 C : -0.073227 3 C : -0.073364 4 C : -0.060254 5 C : -0.216332 6 H : 0.092088 7 H : 0.107782 8 H : 0.081950 9 H : 0.068136 10 H : 0.068139 11 H : 0.081949 12 H : 0.107799 13 H : 0.092054 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.227437 s : 3.227437 pz : 0.973432 p : 2.922390 px : 0.963338 py : 0.985620 dz2 : 0.003763 d : 0.060726 dxz : 0.015709 dyz : 0.006916 dx2y2 : 0.015217 dxy : 0.019121 f0 : 0.000778 f : 0.005324 f+1 : 0.000511 f-1 : 0.000259 f+2 : 0.001039 f-2 : 0.000760 f+3 : 0.000934 f-3 : 0.001043 g0 : 0.000023 g : 0.000425 g+1 : 0.000046 g-1 : 0.000010 g+2 : 0.000035 g-2 : 0.000016 g+3 : 0.000046 g-3 : 0.000078 g+4 : 0.000082 g-4 : 0.000088 1 C s : 3.165784 s : 3.165784 pz : 0.939162 p : 2.776733 px : 0.892449 py : 0.945123 dz2 : 0.009064 d : 0.109403 dxz : 0.030132 dyz : 0.010172 dx2y2 : 0.031334 dxy : 0.028700 f0 : 0.000821 f : 0.008005 f+1 : 0.001053 f-1 : 0.000491 f+2 : 0.001361 f-2 : 0.001085 f+3 : 0.001962 f-3 : 0.001232 g0 : 0.000037 g : 0.000495 g+1 : 0.000047 g-1 : 0.000010 g+2 : 0.000042 g-2 : 0.000030 g+3 : 0.000053 g-3 : 0.000085 g+4 : 0.000095 g-4 : 0.000096 2 C s : 3.172427 s : 3.172427 pz : 0.937639 p : 2.784676 px : 0.907394 py : 0.939644 dz2 : 0.009001 d : 0.107742 dxz : 0.029872 dyz : 0.010063 dx2y2 : 0.030553 dxy : 0.028253 f0 : 0.000823 f : 0.007898 f+1 : 0.001000 f-1 : 0.000490 f+2 : 0.001384 f-2 : 0.001080 f+3 : 0.001874 f-3 : 0.001247 g0 : 0.000036 g : 0.000484 g+1 : 0.000046 g-1 : 0.000009 g+2 : 0.000042 g-2 : 0.000029 g+3 : 0.000051 g-3 : 0.000085 g+4 : 0.000092 g-4 : 0.000094 3 C s : 3.172566 s : 3.172566 pz : 0.937639 p : 2.784674 px : 0.907371 py : 0.939664 dz2 : 0.008998 d : 0.107742 dxz : 0.029876 dyz : 0.010064 dx2y2 : 0.030548 dxy : 0.028256 f0 : 0.000823 f : 0.007898 f+1 : 0.001000 f-1 : 0.000489 f+2 : 0.001383 f-2 : 0.001080 f+3 : 0.001875 f-3 : 0.001247 g0 : 0.000036 g : 0.000484 g+1 : 0.000046 g-1 : 0.000009 g+2 : 0.000042 g-2 : 0.000029 g+3 : 0.000051 g-3 : 0.000085 g+4 : 0.000092 g-4 : 0.000094 4 C s : 3.165615 s : 3.165615 pz : 0.939156 p : 2.776734 px : 0.892465 py : 0.945114 dz2 : 0.009064 d : 0.109403 dxz : 0.030124 dyz : 0.010178 dx2y2 : 0.031351 dxy : 0.028686 f0 : 0.000821 f : 0.008005 f+1 : 0.001053 f-1 : 0.000491 f+2 : 0.001360 f-2 : 0.001086 f+3 : 0.001963 f-3 : 0.001231 g0 : 0.000037 g : 0.000495 g+1 : 0.000047 g-1 : 0.000010 g+2 : 0.000043 g-2 : 0.000030 g+3 : 0.000053 g-3 : 0.000085 g+4 : 0.000095 g-4 : 0.000096 5 C s : 3.227470 s : 3.227470 pz : 0.973400 p : 2.922371 px : 0.963390 py : 0.985580 dz2 : 0.003768 d : 0.060742 dxz : 0.015702 dyz : 0.006924 dx2y2 : 0.015238 dxy : 0.019110 f0 : 0.000778 f : 0.005324 f+1 : 0.000512 f-1 : 0.000259 f+2 : 0.001038 f-2 : 0.000760 f+3 : 0.000935 f-3 : 0.001042 g0 : 0.000023 g : 0.000425 g+1 : 0.000046 g-1 : 0.000010 g+2 : 0.000035 g-2 : 0.000016 g+3 : 0.000046 g-3 : 0.000078 g+4 : 0.000082 g-4 : 0.000088 6 H s : 0.858959 s : 0.858959 pz : 0.017621 p : 0.045128 px : 0.010865 py : 0.016641 dz2 : 0.000933 d : 0.003796 dxz : 0.000529 dyz : 0.000691 dx2y2 : 0.000689 dxy : 0.000953 f0 : 0.000001 f : 0.000029 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000004 7 H s : 0.844203 s : 0.844203 pz : 0.016937 p : 0.044216 px : 0.013017 py : 0.014263 dz2 : 0.000525 d : 0.003771 dxz : 0.000875 dyz : 0.000479 dx2y2 : 0.001161 dxy : 0.000730 f0 : 0.000001 f : 0.000029 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000008 f-3 : 0.000002 8 H s : 0.870170 s : 0.870170 pz : 0.016476 p : 0.043994 px : 0.011855 py : 0.015662 dz2 : 0.000964 d : 0.003857 dxz : 0.000570 dyz : 0.000613 dx2y2 : 0.000685 dxy : 0.001025 f0 : 0.000001 f : 0.000028 f+1 : 0.000001 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000003 9 H s : 0.882969 s : 0.882969 pz : 0.016954 p : 0.044886 px : 0.011556 py : 0.016375 dz2 : 0.000996 d : 0.003979 dxz : 0.000584 dyz : 0.000641 dx2y2 : 0.000704 dxy : 0.001055 f0 : 0.000001 f : 0.000030 f+1 : 0.000001 f-1 : 0.000012 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000003 10 H s : 0.882959 s : 0.882959 pz : 0.016955 p : 0.044892 px : 0.011562 py : 0.016375 dz2 : 0.000996 d : 0.003980 dxz : 0.000584 dyz : 0.000640 dx2y2 : 0.000705 dxy : 0.001055 f0 : 0.000001 f : 0.000030 f+1 : 0.000001 f-1 : 0.000012 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000003 11 H s : 0.870169 s : 0.870169 pz : 0.016478 p : 0.043996 px : 0.011852 py : 0.015666 dz2 : 0.000964 d : 0.003857 dxz : 0.000570 dyz : 0.000613 dx2y2 : 0.000684 dxy : 0.001026 f0 : 0.000001 f : 0.000028 f+1 : 0.000001 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000003 12 H s : 0.844192 s : 0.844192 pz : 0.016933 p : 0.044210 px : 0.013016 py : 0.014260 dz2 : 0.000524 d : 0.003771 dxz : 0.000876 dyz : 0.000479 dx2y2 : 0.001161 dxy : 0.000731 f0 : 0.000001 f : 0.000029 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000008 f-3 : 0.000002 13 H s : 0.858992 s : 0.858992 pz : 0.017621 p : 0.045129 px : 0.010866 py : 0.016642 dz2 : 0.000933 d : 0.003796 dxz : 0.000529 dyz : 0.000691 dx2y2 : 0.000689 dxy : 0.000954 f0 : 0.000001 f : 0.000029 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.263033 1 C : 0.044426 2 C : 0.077129 3 C : 0.077150 4 C : 0.044453 5 C : 0.263005 6 H : -0.109495 7 H : -0.112168 8 H : -0.083071 9 H : -0.079864 10 H : -0.079886 11 H : -0.083082 12 H : -0.112152 13 H : -0.109478 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.627267 s : 2.627267 pz : 0.838287 p : 2.743999 px : 1.002703 py : 0.903009 dz2 : 0.023104 d : 0.333515 dxz : 0.075173 dyz : 0.034231 dx2y2 : 0.093595 dxy : 0.107413 f0 : 0.003490 f : 0.030478 f+1 : 0.003785 f-1 : 0.000619 f+2 : 0.004113 f-2 : 0.003897 f+3 : 0.007804 f-3 : 0.006771 g0 : 0.000172 g : 0.001708 g+1 : 0.000278 g-1 : 0.000057 g+2 : 0.000115 g-2 : 0.000167 g+3 : 0.000160 g-3 : 0.000201 g+4 : 0.000349 g-4 : 0.000208 1 C s : 2.615009 s : 2.615009 pz : 0.835087 p : 2.747079 px : 1.015121 py : 0.896872 dz2 : 0.044046 d : 0.542155 dxz : 0.130994 dyz : 0.060117 dx2y2 : 0.157369 dxy : 0.149628 f0 : 0.004088 f : 0.048802 f+1 : 0.007771 f-1 : 0.001191 f+2 : 0.005930 f-2 : 0.006918 f+3 : 0.014364 f-3 : 0.008539 g0 : 0.000286 g : 0.002530 g+1 : 0.000360 g-1 : 0.000079 g+2 : 0.000135 g-2 : 0.000265 g+3 : 0.000292 g-3 : 0.000273 g+4 : 0.000479 g-4 : 0.000363 2 C s : 2.608345 s : 2.608345 pz : 0.831873 p : 2.733704 px : 1.008019 py : 0.893811 dz2 : 0.043739 d : 0.529370 dxz : 0.125547 dyz : 0.061938 dx2y2 : 0.154697 dxy : 0.143449 f0 : 0.004084 f : 0.048955 f+1 : 0.007678 f-1 : 0.001261 f+2 : 0.006083 f-2 : 0.006892 f+3 : 0.014500 f-3 : 0.008456 g0 : 0.000284 g : 0.002498 g+1 : 0.000352 g-1 : 0.000080 g+2 : 0.000142 g-2 : 0.000243 g+3 : 0.000285 g-3 : 0.000274 g+4 : 0.000482 g-4 : 0.000355 3 C s : 2.608344 s : 2.608344 pz : 0.831852 p : 2.733660 px : 1.008022 py : 0.893786 dz2 : 0.043735 d : 0.529398 dxz : 0.125570 dyz : 0.061918 dx2y2 : 0.154701 dxy : 0.143473 f0 : 0.004084 f : 0.048949 f+1 : 0.007677 f-1 : 0.001259 f+2 : 0.006081 f-2 : 0.006890 f+3 : 0.014502 f-3 : 0.008454 g0 : 0.000284 g : 0.002498 g+1 : 0.000353 g-1 : 0.000080 g+2 : 0.000142 g-2 : 0.000243 g+3 : 0.000285 g-3 : 0.000274 g+4 : 0.000482 g-4 : 0.000356 4 C s : 2.615014 s : 2.615014 pz : 0.835091 p : 2.747076 px : 1.015105 py : 0.896880 dz2 : 0.044035 d : 0.542123 dxz : 0.130965 dyz : 0.060145 dx2y2 : 0.157390 dxy : 0.149588 f0 : 0.004087 f : 0.048804 f+1 : 0.007774 f-1 : 0.001189 f+2 : 0.005926 f-2 : 0.006924 f+3 : 0.014373 f-3 : 0.008531 g0 : 0.000286 g : 0.002530 g+1 : 0.000360 g-1 : 0.000079 g+2 : 0.000135 g-2 : 0.000265 g+3 : 0.000291 g-3 : 0.000273 g+4 : 0.000480 g-4 : 0.000362 5 C s : 2.627252 s : 2.627252 pz : 0.838268 p : 2.743985 px : 1.002723 py : 0.902993 dz2 : 0.023124 d : 0.333567 dxz : 0.075139 dyz : 0.034268 dx2y2 : 0.093689 dxy : 0.107348 f0 : 0.003487 f : 0.030482 f+1 : 0.003790 f-1 : 0.000619 f+2 : 0.004111 f-2 : 0.003899 f+3 : 0.007811 f-3 : 0.006765 g0 : 0.000172 g : 0.001708 g+1 : 0.000278 g-1 : 0.000057 g+2 : 0.000115 g-2 : 0.000167 g+3 : 0.000160 g-3 : 0.000201 g+4 : 0.000349 g-4 : 0.000209 6 H s : 0.811576 s : 0.811576 pz : 0.082465 p : 0.238259 px : 0.056309 py : 0.099484 dz2 : 0.012114 d : 0.058069 dxz : 0.007576 dyz : 0.012882 dx2y2 : 0.010864 dxy : 0.014633 f0 : 0.000101 f : 0.001591 f+1 : 0.000054 f-1 : 0.000421 f+2 : 0.000247 f-2 : 0.000316 f+3 : 0.000241 f-3 : 0.000210 7 H s : 0.814167 s : 0.814167 pz : 0.073937 p : 0.238498 px : 0.086546 py : 0.078015 dz2 : 0.008065 d : 0.057902 dxz : 0.012446 dyz : 0.007001 dx2y2 : 0.017682 dxy : 0.012708 f0 : 0.000098 f : 0.001600 f+1 : 0.000278 f-1 : 0.000109 f+2 : 0.000207 f-2 : 0.000247 f+3 : 0.000410 f-3 : 0.000251 8 H s : 0.794457 s : 0.794457 pz : 0.077803 p : 0.227882 px : 0.052711 py : 0.097368 dz2 : 0.011850 d : 0.059124 dxz : 0.007611 dyz : 0.013702 dx2y2 : 0.011107 dxy : 0.014853 f0 : 0.000107 f : 0.001609 f+1 : 0.000042 f-1 : 0.000419 f+2 : 0.000261 f-2 : 0.000325 f+3 : 0.000252 f-3 : 0.000202 9 H s : 0.790740 s : 0.790740 pz : 0.078715 p : 0.228012 px : 0.051117 py : 0.098180 dz2 : 0.012088 d : 0.059492 dxz : 0.007607 dyz : 0.013770 dx2y2 : 0.011045 dxy : 0.014983 f0 : 0.000110 f : 0.001620 f+1 : 0.000040 f-1 : 0.000430 f+2 : 0.000257 f-2 : 0.000327 f+3 : 0.000256 f-3 : 0.000200 10 H s : 0.790730 s : 0.790730 pz : 0.078719 p : 0.228038 px : 0.051129 py : 0.098190 dz2 : 0.012087 d : 0.059499 dxz : 0.007608 dyz : 0.013771 dx2y2 : 0.011048 dxy : 0.014984 f0 : 0.000110 f : 0.001620 f+1 : 0.000040 f-1 : 0.000430 f+2 : 0.000258 f-2 : 0.000327 f+3 : 0.000256 f-3 : 0.000200 11 H s : 0.794475 s : 0.794475 pz : 0.077805 p : 0.227878 px : 0.052698 py : 0.097374 dz2 : 0.011851 d : 0.059121 dxz : 0.007611 dyz : 0.013703 dx2y2 : 0.011102 dxy : 0.014855 f0 : 0.000107 f : 0.001609 f+1 : 0.000042 f-1 : 0.000419 f+2 : 0.000261 f-2 : 0.000325 f+3 : 0.000252 f-3 : 0.000202 12 H s : 0.814163 s : 0.814163 pz : 0.073917 p : 0.238490 px : 0.086587 py : 0.077985 dz2 : 0.008056 d : 0.057899 dxz : 0.012458 dyz : 0.006989 dx2y2 : 0.017680 dxy : 0.012717 f0 : 0.000098 f : 0.001600 f+1 : 0.000278 f-1 : 0.000109 f+2 : 0.000207 f-2 : 0.000246 f+3 : 0.000411 f-3 : 0.000251 13 H s : 0.811555 s : 0.811555 pz : 0.082467 p : 0.238262 px : 0.056302 py : 0.099493 dz2 : 0.012115 d : 0.058070 dxz : 0.007576 dyz : 0.012884 dx2y2 : 0.010859 dxy : 0.014636 f0 : 0.000101 f : 0.001591 f+1 : 0.000054 f-1 : 0.000421 f+2 : 0.000247 f-2 : 0.000316 f+3 : 0.000241 f-3 : 0.000210 ***************************** * 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 6.2163 6.0000 -0.2163 3.9073 3.9073 0.0000 1 C 6.0604 6.0000 -0.0604 3.9487 3.9487 -0.0000 2 C 6.0732 6.0000 -0.0732 3.9677 3.9677 -0.0000 3 C 6.0734 6.0000 -0.0734 3.9677 3.9677 0.0000 4 C 6.0603 6.0000 -0.0603 3.9486 3.9486 -0.0000 5 C 6.2163 6.0000 -0.2163 3.9074 3.9074 -0.0000 6 H 0.9079 1.0000 0.0921 1.0393 1.0393 0.0000 7 H 0.8922 1.0000 0.1078 1.0238 1.0238 0.0000 8 H 0.9180 1.0000 0.0820 1.0361 1.0361 -0.0000 9 H 0.9319 1.0000 0.0681 1.0479 1.0479 -0.0000 10 H 0.9319 1.0000 0.0681 1.0479 1.0479 0.0000 11 H 0.9181 1.0000 0.0819 1.0360 1.0360 -0.0000 12 H 0.8922 1.0000 0.1078 1.0237 1.0237 -0.0000 13 H 0.9079 1.0000 0.0921 1.0393 1.0393 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7200 B( 0-C , 6-H ) : 0.9964 B( 0-C , 7-H ) : 0.9826 B( 1-C , 2-C ) : 1.1587 B( 1-C , 8-H ) : 0.9895 B( 2-C , 3-C ) : 1.6230 B( 2-C , 9-H ) : 0.9913 B( 3-C , 4-C ) : 1.1586 B( 3-C , 10-H ) : 0.9914 B( 4-C , 5-C ) : 1.7201 B( 4-C , 11-H ) : 0.9895 B( 5-C , 12-H ) : 0.9826 B( 5-C , 13-H ) : 0.9965 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 45 sec Total time .... 45.086 sec Sum of individual times .... 43.457 sec ( 96.4%) SCF preparation .... 0.634 sec ( 1.4%) Fock matrix formation .... 35.427 sec ( 78.6%) Startup .... 0.147 sec ( 0.4% of F) Split-RI-J .... 26.463 sec ( 74.7% of F) XC integration .... 9.141 sec ( 25.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.151 sec ( 12.6% of XC) Density eval. .... 1.983 sec ( 21.7% of XC) XC-Functional eval. .... 0.055 sec ( 0.6% of XC) XC-Potential eval. .... 3.290 sec ( 36.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.837 sec ( 1.9%) Total Energy calculation .... 0.388 sec ( 0.9%) Population analysis .... 0.221 sec ( 0.5%) Orbital Transformation .... 0.565 sec ( 1.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.460 sec ( 5.5%) SOSCF solution .... 2.924 sec ( 6.5%) Finished LeanSCF after 45.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 82.6 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 ... ( 0.0001, -0.0001, -0.3871) 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 ( 1.4 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.2 sec) Property integrals calculated in 2.7 sec Maximum memory used throughout the entire PROPINT-calculation: 84.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -233.180222731681 ------------------------- -------------------- ************************************************************ * 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 ... 0.000089 -0.000121 -0.387088 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 = 3.3148e-17 ( 0.5 sec 18/ 18 done) CP-SCF equations solved in 0.5 sec Response densities calculated in 0.4 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 = 6.5051e-01 ( 6.1 sec 0/ 42 done) ITERATION 1: ||err||_max = 1.0679e-01 ( 7.3 sec 0/ 42 done) ITERATION 2: ||err||_max = 3.6898e-02 ( 6.5 sec 0/ 42 done) ITERATION 3: ||err||_max = 7.2780e-03 ( 5.2 sec 0/ 42 done) ITERATION 4: ||err||_max = 1.1413e-03 ( 6.8 sec 13/ 42 done) ITERATION 5: ||err||_max = 1.7126e-04 ( 4.5 sec 38/ 42 done) ITERATION 6: ||err||_max = 2.9699e-05 ( 0.8 sec 42/ 42 done) CP-SCF equations solved in 37.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 538.8 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 ... 0.000089 -0.000121 -0.387088 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, 20 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 : -233.1802227316809137 Eh Basis : AO X Y Z Electronic contribution: 0.000409831 -0.000949677 0.000666103 Nuclear contribution : -0.000676416 0.000921388 -0.000644353 ----------------------------------------- Total Dipole Moment : -0.000266584 -0.000028289 0.000021751 ----------------------------------------- Magnitude (a.u.) : 0.000268962 Magnitude (Debye) : 0.000683647 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.875768 0.043910 0.041813 Rotational constants in MHz : 26254.863441 1316.374549 1253.524926 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000269 0.000006 0.000002 x,y,z [Debye]: 0.000683 0.000015 0.000005 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 20 ---- Number of nuclear pairs to calculate DSO terms: 20 Number of nuclear pairs to calculate PSO terms: 20 Number of nuclear pairs to calculate FC terms: 20 Number of nuclear pairs to calculate SD terms: 20 Number of nuclear pairs to calculate SD/FC terms: 20 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 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) = 1.8802 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.8651 7.8001 -5.4283 0.1338 0.5963 -5.1768 -0.0753 -5.3088 -3.1063 Paramagnetic contribution to J (Hz): 8.0576 -6.5813 4.5528 -0.0161 0.5132 3.5439 -0.0313 3.6569 3.0353 Fermi-contact contribution to J (Hz): 2.6042 0.0000 0.0000 0.0000 2.6042 0.0000 0.0000 0.0000 2.6042 Spin-dipolar contribution to J (Hz): 0.8248 0.8761 -0.6293 -1.0409 0.3706 -0.3474 0.7092 -0.3816 0.1010 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.0804 0.2040 -0.0454 0.2040 0.1550 2.4103 -0.0454 2.4103 1.9260 Total spin-spin coupling tensor J (Hz): 1.5411 2.2989 -1.5502 -0.7192 4.2393 0.4300 0.5572 0.3769 4.5603 Diagonalized JT*J matrix: J[6,7](DSO) -8.170 -6.624 4.419 iso= -3.458 J[6,7](PSO) 8.311 5.457 -2.162 iso= 3.869 J[6,7](FC) 2.604 2.604 2.604 iso= 2.604 J[6,7](SD) 0.831 -0.140 0.606 iso= 0.432 J[6,7](SD/FC) -2.094 3.524 -1.430 iso= 0.000 --------------- --------------- --------------- --------------- J[6,7](Total) 1.482 4.821 4.038 iso= 3.447 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1162 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.4649 -2.3145 1.6037 -2.9359 -1.5136 -2.5094 2.0371 -2.5195 -3.4562 Paramagnetic contribution to J (Hz): 4.4518 2.0294 -1.4096 2.5682 0.9620 2.6910 -1.7853 2.6999 3.0255 Fermi-contact contribution to J (Hz): 17.8188 0.0000 0.0000 0.0000 17.8188 0.0000 0.0000 0.0000 17.8188 Spin-dipolar contribution to J (Hz): 0.3768 0.0190 -0.0210 0.1032 0.1214 -0.1180 -0.0799 -0.1163 0.0375 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3037 0.1243 -0.0541 0.1243 0.7219 -0.2004 -0.0541 -0.2004 0.5819 Total spin-spin coupling tensor J (Hz): 16.8789 -0.1418 0.1190 -0.1402 18.1105 -0.1368 0.1177 -0.1363 18.0075 Diagonalized JT*J matrix: J[6,8](DSO) -5.232 -5.180 0.977 iso= -3.145 J[6,8](PSO) 5.101 4.880 -1.541 iso= 2.813 J[6,8](FC) 17.819 17.819 17.819 iso= 17.819 J[6,8](SD) 0.395 -0.045 0.186 iso= 0.179 J[6,8](SD/FC) -1.229 0.440 0.790 iso= 0.000 --------------- --------------- --------------- --------------- J[6,8](Total) 16.854 17.913 18.230 iso= 17.666 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5372 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8943 -1.8161 1.2402 2.9506 0.0900 0.7674 -2.0869 0.8489 0.7047 Paramagnetic contribution to J (Hz): -2.1611 2.0087 -1.3933 -2.8532 -0.5235 -0.7200 2.0003 -0.8031 -1.0984 Fermi-contact contribution to J (Hz): -0.7916 0.0000 0.0000 0.0000 -0.7916 0.0000 0.0000 0.0000 -0.7916 Spin-dipolar contribution to J (Hz): 0.0130 0.1072 -0.0749 -0.1105 -0.0017 -0.0040 0.0766 -0.0076 -0.0060 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6990 0.1430 -0.1124 0.1430 -0.4451 0.2523 -0.1124 0.2523 -0.2536 Total spin-spin coupling tensor J (Hz): 0.6536 0.4428 -0.3404 0.1298 -1.6720 0.2957 -0.1225 0.2905 -1.4449 Diagonalized JT*J matrix: J[6,9](DSO) 2.880 1.262 -0.453 iso= 1.230 J[6,9](PSO) -2.150 -1.625 -0.008 iso= -1.261 J[6,9](FC) -0.792 -0.792 -0.792 iso= -0.792 J[6,9](SD) 0.013 -0.010 0.002 iso= 0.002 J[6,9](SD/FC) 0.695 -0.080 -0.615 iso= 0.000 --------------- --------------- --------------- --------------- J[6,9](Total) 0.646 -1.245 -1.865 iso= -0.821 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6983 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6461 -1.2743 0.8687 -1.4366 -1.2337 -0.4188 0.9814 -0.4213 -1.5918 Paramagnetic contribution to J (Hz): 0.7370 1.2177 -0.8319 1.3767 1.2471 0.3622 -0.9424 0.3647 1.5615 Fermi-contact contribution to J (Hz): 0.7704 0.0000 0.0000 0.0000 0.7704 0.0000 0.0000 0.0000 0.7704 Spin-dipolar contribution to J (Hz): 0.2042 -0.0351 0.0208 0.0185 0.1465 -0.1046 -0.0167 -0.1036 0.0698 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5759 -0.1387 0.1085 -0.1387 0.3541 -0.1726 0.1085 -0.1726 0.2216 Total spin-spin coupling tensor J (Hz): 0.4897 -0.2305 0.1662 -0.1800 1.2845 -0.3338 0.1309 -0.3328 1.0316 Diagonalized JT*J matrix: J[6,10](DSO) -1.342 -1.869 -0.261 iso= -1.157 J[6,10](PSO) 1.402 1.800 0.344 iso= 1.182 J[6,10](FC) 0.770 0.770 0.770 iso= 0.770 J[6,10](SD) 0.202 -0.003 0.222 iso= 0.140 J[6,10](SD/FC) -0.602 0.103 0.498 iso= -0.000 --------------- --------------- --------------- --------------- J[6,10](Total) 0.431 0.802 1.573 iso= 0.935 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4690 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4766 0.8364 -0.6554 -4.9593 -2.3122 0.5454 3.3904 0.4452 -2.0231 Paramagnetic contribution to J (Hz): -1.8073 -1.6477 1.2018 4.5994 1.5833 -0.3653 -3.1590 -0.2572 1.4082 Fermi-contact contribution to J (Hz): 10.6192 0.0000 0.0000 0.0000 10.6192 0.0000 0.0000 0.0000 10.6192 Spin-dipolar contribution to J (Hz): 0.1479 0.2813 -0.2005 -0.3815 -0.0139 -0.0831 0.2609 -0.0948 -0.0808 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2591 0.2203 -0.1454 0.2203 0.1150 0.0258 -0.1454 0.0258 0.1442 Total spin-spin coupling tensor J (Hz): 11.1773 -0.3097 0.2004 -0.5211 9.9914 0.1227 0.3469 0.1190 10.0677 Diagonalized JT*J matrix: J[7,8](DSO) -3.653 -1.654 3.448 iso= -0.620 J[7,8](PSO) 2.520 1.174 -2.510 iso= 0.395 J[7,8](FC) 10.619 10.619 10.619 iso= 10.619 J[7,8](SD) 0.023 -0.142 0.173 iso= 0.018 J[7,8](SD/FC) 0.223 0.159 -0.382 iso= 0.000 --------------- --------------- --------------- --------------- J[7,8](Total) 9.732 10.156 11.349 iso= 10.412 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8197 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0353 1.0350 -0.7515 2.6285 -1.7216 -0.7359 -1.8633 -0.7082 -2.1843 Paramagnetic contribution to J (Hz): 1.1231 -0.9343 0.6773 -2.5186 1.5782 0.7397 1.7827 0.7122 2.0476 Fermi-contact contribution to J (Hz): -0.8659 0.0000 0.0000 0.0000 -0.8659 0.0000 0.0000 0.0000 -0.8659 Spin-dipolar contribution to J (Hz): 0.0074 -0.0908 0.0632 0.0784 0.0107 -0.0113 -0.0550 -0.0083 0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1286 -0.2730 0.1984 -0.2730 -0.0041 0.2007 0.1984 0.2007 0.1325 Total spin-spin coupling tensor J (Hz): -0.8993 -0.2630 0.1874 -0.0847 -1.0027 0.1932 0.0628 0.1964 -0.8667 Diagonalized JT*J matrix: J[7,9](DSO) -2.711 -2.901 0.670 iso= -1.647 J[7,9](PSO) 2.576 2.833 -0.660 iso= 1.583 J[7,9](FC) -0.866 -0.866 -0.866 iso= -0.866 J[7,9](SD) -0.003 0.016 0.009 iso= 0.007 J[7,9](SD/FC) 0.276 0.142 -0.419 iso= -0.000 --------------- --------------- --------------- --------------- J[7,9](Total) -0.728 -0.776 -1.265 iso= -0.923 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7869 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5358 0.5225 -0.3968 -1.2194 -1.5148 0.1580 0.8188 0.1278 -1.4221 Paramagnetic contribution to J (Hz): -0.3970 -0.5378 0.4041 1.2049 1.4987 -0.1872 -0.8121 -0.1570 1.3840 Fermi-contact contribution to J (Hz): 0.7662 0.0000 0.0000 0.0000 0.7662 0.0000 0.0000 0.0000 0.7662 Spin-dipolar contribution to J (Hz): -0.0766 0.1884 -0.1300 -0.1859 -0.0559 0.0478 0.1315 0.0412 -0.0233 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2477 0.1765 -0.1174 0.1765 0.1308 -0.0269 -0.1174 -0.0269 0.1171 Total spin-spin coupling tensor J (Hz): 0.5807 0.3496 -0.2401 -0.0239 0.8249 -0.0084 0.0208 -0.0149 0.8219 Diagonalized JT*J matrix: J[7,10](DSO) 0.550 -1.319 -1.633 iso= -0.800 J[7,10](PSO) -0.417 1.260 1.642 iso= 0.829 J[7,10](FC) 0.766 0.766 0.766 iso= 0.766 J[7,10](SD) -0.078 0.008 -0.085 iso= -0.052 J[7,10](SD/FC) -0.337 0.096 0.241 iso= 0.000 --------------- --------------- --------------- --------------- J[7,10](Total) 0.485 0.812 0.930 iso= 0.742 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1390 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8540 0.9429 -0.6394 1.0479 -0.2321 -3.1871 -0.7125 -3.1848 -2.5370 Paramagnetic contribution to J (Hz): 5.6092 -0.6953 0.4662 -0.8074 0.2079 3.0103 0.5442 3.0078 2.3918 Fermi-contact contribution to J (Hz): 12.0832 0.0000 0.0000 0.0000 12.0832 0.0000 0.0000 0.0000 12.0832 Spin-dipolar contribution to J (Hz): -0.0176 -0.0449 0.0320 -0.0317 -0.0624 0.0631 0.0228 0.0633 -0.0174 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4251 -0.4698 0.3447 -0.4698 0.1450 0.2147 0.3447 0.2147 0.2801 Total spin-spin coupling tensor J (Hz): 11.3956 -0.2671 0.2034 -0.2610 12.1415 0.1009 0.1992 0.1011 12.2008 Diagonalized JT*J matrix: J[8,9](DSO) -3.873 0.019 -4.770 iso= -2.874 J[8,9](PSO) 3.888 -0.177 4.498 iso= 2.736 J[8,9](FC) 12.083 12.083 12.083 iso= 12.083 J[8,9](SD) -0.064 -0.061 0.027 iso= -0.032 J[8,9](SD/FC) -0.775 0.338 0.438 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 11.259 12.202 12.276 iso= 11.913 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4762 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1661 2.8915 -2.0450 -2.0463 0.3348 0.9431 1.4013 0.8571 1.0124 Paramagnetic contribution to J (Hz): -2.3924 -2.7768 1.9449 2.2277 -0.7874 -0.8941 -1.5479 -0.8070 -1.4227 Fermi-contact contribution to J (Hz): -0.6596 0.0000 0.0000 0.0000 -0.6596 0.0000 0.0000 0.0000 -0.6596 Spin-dipolar contribution to J (Hz): 0.0497 -0.1062 0.0729 0.1057 0.0231 -0.0267 -0.0746 -0.0232 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7138 0.1441 -0.1143 0.1441 -0.4377 0.2115 -0.1143 0.2115 -0.2762 Total spin-spin coupling tensor J (Hz): 0.8776 0.1526 -0.1415 0.4312 -1.5267 0.2338 -0.3355 0.2384 -1.3412 Diagonalized JT*J matrix: J[8,10](DSO) 3.115 1.635 -0.236 iso= 1.504 J[8,10](PSO) -2.360 -2.013 -0.229 iso= -1.534 J[8,10](FC) -0.660 -0.660 -0.660 iso= -0.660 J[8,10](SD) 0.049 -0.013 0.041 iso= 0.026 J[8,10](SD/FC) 0.685 -0.131 -0.554 iso= 0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 0.828 -1.181 -1.637 iso= -0.663 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7244 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6386 1.1600 -0.8121 1.1598 -0.5180 -0.8997 -0.8120 -0.8997 -1.1361 Paramagnetic contribution to J (Hz): 1.6633 -1.0944 0.7648 -1.0942 0.5278 0.8461 0.7647 0.8461 1.1089 Fermi-contact contribution to J (Hz): 0.1572 0.0000 0.0000 0.0000 0.1572 0.0000 0.0000 0.0000 0.1572 Spin-dipolar contribution to J (Hz): 0.0172 0.0019 -0.0012 0.0017 0.0143 0.0033 -0.0011 0.0033 0.0169 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2104 -0.0241 0.0225 -0.0241 0.1018 0.0109 0.0225 0.0109 0.1086 Total spin-spin coupling tensor J (Hz): -0.0113 0.0434 -0.0261 0.0432 0.2831 -0.0394 -0.0259 -0.0394 0.2555 Diagonalized JT*J matrix: J[8,11](DSO) -2.020 -1.778 0.505 iso= -1.098 J[8,11](PSO) 2.021 1.713 -0.434 iso= 1.100 J[8,11](FC) 0.157 0.157 0.157 iso= 0.157 J[8,11](SD) 0.016 0.019 0.013 iso= 0.016 J[8,11](SD/FC) -0.194 0.117 0.077 iso= -0.000 --------------- --------------- --------------- --------------- J[8,11](Total) -0.019 0.228 0.319 iso= 0.176 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1067 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7005 -2.7127 1.8882 -2.7122 -1.1262 -2.6416 1.8879 -2.6416 -3.1682 Paramagnetic contribution to J (Hz): 4.6397 2.4035 -1.6764 2.4032 0.6116 2.8034 -1.6762 2.8034 2.7612 Fermi-contact contribution to J (Hz): 15.5065 0.0000 0.0000 0.0000 15.5065 0.0000 0.0000 0.0000 15.5065 Spin-dipolar contribution to J (Hz): 0.3198 0.0502 -0.0416 0.0501 0.1274 -0.1102 -0.0416 -0.1103 0.0484 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2741 0.2306 -0.1289 0.2306 0.7045 -0.1998 -0.1289 -0.1998 0.5700 Total spin-spin coupling tensor J (Hz): 14.4913 -0.0283 0.0412 -0.0283 15.8238 -0.1482 0.0412 -0.1483 15.7178 Diagonalized JT*J matrix: J[9,10](DSO) -4.910 -4.979 0.893 iso= -2.998 J[9,10](PSO) 4.824 4.688 -1.500 iso= 2.671 J[9,10](FC) 15.506 15.506 15.506 iso= 15.506 J[9,10](SD) 0.324 -0.029 0.201 iso= 0.165 J[9,10](SD/FC) -1.255 0.427 0.829 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 14.490 15.614 15.930 iso= 15.344 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4768 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1649 -2.0463 1.4013 2.8903 0.3338 0.8569 -2.0441 0.9428 1.0113 Paramagnetic contribution to J (Hz): -2.3917 2.2274 -1.5477 -2.7759 -0.7862 -0.8067 1.9442 -0.8938 -1.4214 Fermi-contact contribution to J (Hz): -0.6591 0.0000 0.0000 0.0000 -0.6591 0.0000 0.0000 0.0000 -0.6591 Spin-dipolar contribution to J (Hz): 0.0496 0.1054 -0.0744 -0.1060 0.0232 -0.0232 0.0727 -0.0267 0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7132 0.1437 -0.1140 0.1437 -0.4373 0.2112 -0.1140 0.2112 -0.2760 Total spin-spin coupling tensor J (Hz): 0.8770 0.4302 -0.3348 0.1521 -1.5256 0.2382 -0.1412 0.2336 -1.3404 Diagonalized JT*J matrix: J[9,11](DSO) 3.095 1.634 -0.219 iso= 1.503 J[9,11](PSO) -2.347 -2.011 -0.241 iso= -1.533 J[9,11](FC) -0.659 -0.659 -0.659 iso= -0.659 J[9,11](SD) 0.050 -0.013 0.041 iso= 0.026 J[9,11](SD/FC) 0.689 -0.131 -0.558 iso= -0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 0.827 -1.180 -1.636 iso= -0.663 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7875 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5352 -1.2197 0.8191 0.5213 -1.5150 0.1276 -0.3960 0.1577 -1.4225 Paramagnetic contribution to J (Hz): -0.3965 1.2052 -0.8123 -0.5367 1.4989 -0.1568 0.4033 -0.1869 1.3844 Fermi-contact contribution to J (Hz): 0.7656 0.0000 0.0000 0.0000 0.7656 0.0000 0.0000 0.0000 0.7656 Spin-dipolar contribution to J (Hz): -0.0768 -0.1857 0.1314 0.1882 -0.0560 0.0413 -0.1299 0.0478 -0.0233 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2474 0.1764 -0.1173 0.1764 0.1304 -0.0269 -0.1173 -0.0269 0.1169 Total spin-spin coupling tensor J (Hz): 0.5801 -0.0239 0.0208 0.3492 0.8239 -0.0148 -0.2398 -0.0083 0.8211 Diagonalized JT*J matrix: J[9,12](DSO) 0.132 -1.319 -1.215 iso= -0.801 J[9,12](PSO) -0.027 1.261 1.253 iso= 0.829 J[9,12](FC) 0.766 0.766 0.766 iso= 0.766 J[9,12](SD) -0.081 0.008 -0.083 iso= -0.052 J[9,12](SD/FC) -0.304 0.096 0.208 iso= -0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 0.485 0.811 0.929 iso= 0.742 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6983 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6471 -1.4366 0.9814 -1.2745 -1.2330 -0.4218 0.8688 -0.4192 -1.5914 Paramagnetic contribution to J (Hz): 0.7380 1.3768 -0.9424 1.2179 1.2464 0.3652 -0.8320 0.3627 1.5612 Fermi-contact contribution to J (Hz): 0.7700 0.0000 0.0000 0.0000 0.7700 0.0000 0.0000 0.0000 0.7700 Spin-dipolar contribution to J (Hz): 0.2041 0.0185 -0.0166 -0.0351 0.1465 -0.1036 0.0208 -0.1046 0.0698 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5758 -0.1383 0.1083 -0.1383 0.3541 -0.1726 0.1083 -0.1726 0.2216 Total spin-spin coupling tensor J (Hz): 0.4891 -0.1797 0.1307 -0.2301 1.2840 -0.3328 0.1659 -0.3337 1.0311 Diagonalized JT*J matrix: J[9,13](DSO) -1.436 -1.869 -0.166 iso= -1.157 J[9,13](PSO) 1.492 1.800 0.254 iso= 1.182 J[9,13](FC) 0.770 0.770 0.770 iso= 0.770 J[9,13](SD) 0.201 -0.003 0.222 iso= 0.140 J[9,13](SD/FC) -0.597 0.103 0.494 iso= -0.000 --------------- --------------- --------------- --------------- J[9,13](Total) 0.430 0.801 1.573 iso= 0.935 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1388 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8539 1.0496 -0.7137 0.9438 -0.2321 -3.1848 -0.6401 -3.1872 -2.5370 Paramagnetic contribution to J (Hz): 5.6091 -0.8088 0.5452 -0.6962 0.2078 3.0079 0.4668 3.0103 2.3918 Fermi-contact contribution to J (Hz): 12.0701 0.0000 0.0000 0.0000 12.0701 0.0000 0.0000 0.0000 12.0701 Spin-dipolar contribution to J (Hz): -0.0177 -0.0315 0.0227 -0.0452 -0.0625 0.0634 0.0322 0.0632 -0.0175 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4251 -0.4700 0.3449 -0.4700 0.1449 0.2149 0.3449 0.2149 0.2800 Total spin-spin coupling tensor J (Hz): 11.3824 -0.2608 0.1990 -0.2675 12.1283 0.1014 0.2037 0.1012 12.1874 Diagonalized JT*J matrix: J[10,11](DSO) -3.868 0.014 -4.769 iso= -2.874 J[10,11](PSO) 3.883 -0.172 4.498 iso= 2.736 J[10,11](FC) 12.070 12.070 12.070 iso= 12.070 J[10,11](SD) -0.064 -0.061 0.027 iso= -0.033 J[10,11](SD/FC) -0.776 0.338 0.438 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 11.246 12.189 12.263 iso= 11.899 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8189 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0329 2.6294 -1.8639 1.0346 -1.7229 -0.7072 -0.7513 -0.7349 -2.1849 Paramagnetic contribution to J (Hz): 1.1209 -2.5193 1.7832 -0.9339 1.5794 0.7112 0.6771 0.7388 2.0482 Fermi-contact contribution to J (Hz): -0.8640 0.0000 0.0000 0.0000 -0.8640 0.0000 0.0000 0.0000 -0.8640 Spin-dipolar contribution to J (Hz): 0.0075 0.0782 -0.0548 -0.0906 0.0108 -0.0083 0.0630 -0.0114 0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1290 -0.2727 0.1982 -0.2727 -0.0037 0.2009 0.1982 0.2009 0.1328 Total spin-spin coupling tensor J (Hz): -0.8974 -0.0845 0.0627 -0.2625 -1.0004 0.1966 0.1870 0.1934 -0.8645 Diagonalized JT*J matrix: J[10,12](DSO) -2.711 -3.149 0.919 iso= -1.647 J[10,12](PSO) 2.575 3.046 -0.873 iso= 1.583 J[10,12](FC) -0.864 -0.864 -0.864 iso= -0.864 J[10,12](SD) -0.003 0.017 0.008 iso= 0.007 J[10,12](SD/FC) 0.277 0.175 -0.451 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) -0.726 -0.774 -1.262 iso= -0.921 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5363 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8970 2.9502 -2.0867 -1.8181 0.0915 0.8497 1.2416 0.7682 0.7067 Paramagnetic contribution to J (Hz): -2.1630 -2.8530 2.0001 2.0104 -0.5255 -0.8037 -1.3946 -0.7206 -1.1008 Fermi-contact contribution to J (Hz): -0.7919 0.0000 0.0000 0.0000 -0.7919 0.0000 0.0000 0.0000 -0.7919 Spin-dipolar contribution to J (Hz): 0.0130 -0.1105 0.0766 0.1072 -0.0018 -0.0076 -0.0749 -0.0040 -0.0061 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7005 0.1428 -0.1123 0.1428 -0.4459 0.2526 -0.1123 0.2526 -0.2543 Total spin-spin coupling tensor J (Hz): 0.6556 0.1294 -0.1222 0.4423 -1.6736 0.2909 -0.3401 0.2962 -1.4463 Diagonalized JT*J matrix: J[10,13](DSO) 3.007 1.264 -0.576 iso= 1.232 J[10,13](PSO) -2.270 -1.628 0.108 iso= -1.263 J[10,13](FC) -0.792 -0.792 -0.792 iso= -0.792 J[10,13](SD) 0.011 -0.010 0.004 iso= 0.002 J[10,13](SD/FC) 0.691 -0.080 -0.610 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.648 -1.246 -1.867 iso= -0.821 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4693 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4724 -4.9612 3.3917 0.8333 -2.3114 0.4435 -0.6532 0.5436 -2.0237 Paramagnetic contribution to J (Hz): -1.8041 4.6006 -3.1599 -1.6453 1.5835 -0.2561 1.2001 -0.3641 1.4093 Fermi-contact contribution to J (Hz): 10.6204 0.0000 0.0000 0.0000 10.6204 0.0000 0.0000 0.0000 10.6204 Spin-dipolar contribution to J (Hz): 0.1471 -0.3815 0.2609 0.2812 -0.0143 -0.0943 -0.2005 -0.0828 -0.0809 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2590 0.2202 -0.1452 0.2202 0.1149 0.0262 -0.1452 0.0262 0.1442 Total spin-spin coupling tensor J (Hz): 11.1768 -0.5218 0.3475 -0.3106 9.9931 0.1193 0.2012 0.1230 10.0693 Diagonalized JT*J matrix: J[11,12](DSO) -3.663 -1.655 3.456 iso= -0.621 J[11,12](PSO) 2.528 1.176 -2.516 iso= 0.396 J[11,12](FC) 10.620 10.620 10.620 iso= 10.620 J[11,12](SD) 0.021 -0.142 0.173 iso= 0.017 J[11,12](SD/FC) 0.226 0.159 -0.385 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 9.733 10.158 11.349 iso= 10.413 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1162 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.4681 -2.9341 2.0358 -2.3127 -1.5117 -2.5210 1.6025 -2.5109 -3.4553 Paramagnetic contribution to J (Hz): 4.4546 2.5662 -1.7839 2.0275 0.9606 2.7011 -1.4083 2.6922 3.0249 Fermi-contact contribution to J (Hz): 17.8254 0.0000 0.0000 0.0000 17.8254 0.0000 0.0000 0.0000 17.8254 Spin-dipolar contribution to J (Hz): 0.3768 0.1031 -0.0799 0.0189 0.1212 -0.1162 -0.0210 -0.1179 0.0374 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3033 0.1251 -0.0546 0.1251 0.7217 -0.2004 -0.0546 -0.2004 0.5817 Total spin-spin coupling tensor J (Hz): 16.8855 -0.1398 0.1174 -0.1413 18.1172 -0.1365 0.1186 -0.1370 18.0141 Diagonalized JT*J matrix: J[11,13](DSO) -5.232 -5.180 0.977 iso= -3.145 J[11,13](PSO) 5.102 4.880 -1.541 iso= 2.813 J[11,13](FC) 17.825 17.825 17.825 iso= 17.825 J[11,13](SD) 0.395 -0.045 0.186 iso= 0.178 J[11,13](SD/FC) -1.229 0.440 0.789 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 16.860 17.920 18.237 iso= 17.672 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.8573 0.1398 -0.0796 7.8086 0.5938 -5.3056 -5.4342 -5.1735 -3.1063 Paramagnetic contribution to J (Hz): 8.0510 -0.0200 -0.0285 -6.5887 0.5154 3.6536 4.5580 3.5405 3.0349 Fermi-contact contribution to J (Hz): 2.5778 0.0000 0.0000 0.0000 2.5778 0.0000 0.0000 0.0000 2.5778 Spin-dipolar contribution to J (Hz): 0.8256 -1.0402 0.7087 0.8755 0.3717 -0.3821 -0.6288 -0.3481 0.1017 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.0818 0.2044 -0.0457 0.2044 0.1554 2.4092 -0.0457 2.4092 1.9260 Total spin-spin coupling tensor J (Hz): 1.5153 -0.7160 0.5549 2.2998 4.2140 0.3751 -1.5507 0.4280 4.5342 Diagonalized JT*J matrix: J[12,13](DSO) -8.289 -6.789 4.708 iso= -3.457 J[12,13](PSO) 8.403 5.569 -2.371 iso= 3.867 J[12,13](FC) 2.578 2.578 2.578 iso= 2.578 J[12,13](SD) 0.843 -0.151 0.607 iso= 0.433 J[12,13](SD/FC) -2.076 3.598 -1.522 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 1.458 4.805 4.000 iso= 3.421 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 6 H 7 H 8 H 9 H 10 H 11 H 6 H 0.000 3.447 17.666 -0.821 0.935 0.000 7 H 3.447 0.000 10.412 -0.923 0.742 0.000 8 H 17.666 10.412 0.000 11.913 -0.663 0.176 9 H -0.821 -0.923 11.913 0.000 15.344 -0.663 10 H 0.935 0.742 -0.663 15.344 0.000 11.899 11 H 0.000 0.000 0.176 -0.663 11.899 0.000 12 H 0.000 0.000 0.000 0.742 -0.921 10.413 13 H 0.000 0.000 0.000 0.935 -0.821 17.672 12 H 13 H 6 H 0.000 0.000 7 H 0.000 0.000 8 H 0.000 0.000 9 H 0.742 0.935 10 H -0.921 -0.821 11 H 10.413 17.672 12 H 0.000 3.421 13 H 3.421 0.000 NMR spin-spin coupling calculation done in 1.9 sec Maximum memory used throughout the entire PROP-calculation: 84.4 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 ... 97.281 sec (= 1.621 min) Startup calculation ... 4.238 sec (= 0.071 min) 4.4 % SCF iterations ... 46.886 sec (= 0.781 min) 48.2 % Property integrals ... 3.437 sec (= 0.057 min) 3.5 % SCF Response ... 39.909 sec (= 0.665 min) 41.0 % Property calculations ... 2.810 sec (= 0.047 min) 2.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 38 seconds 46 msec