***************** * 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 12:01:55 2026 * Host name: algochem-pc1 * Process ID: 36682 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7} *********************************** *************************************** 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 -0.702780 1.349067 -0.348642 C -1.484823 0.062473 -0.267559 C -0.694234 -1.054700 0.429140 C 0.755359 -1.097025 -0.070272 C 1.476625 0.227852 0.218527 C 0.623492 1.425968 -0.113232 H -1.258693 2.265561 -0.611875 H -1.776100 -0.256012 -1.296736 H -2.448648 0.241560 0.257783 H -0.693134 -0.870301 1.526581 H -1.193269 -2.034128 0.276421 H 0.754585 -1.279497 -1.168033 H 1.305897 -1.944777 0.387800 H 1.777243 0.276328 1.292219 H 2.433228 0.279934 -0.346476 H 1.125252 2.407698 -0.165646 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.328062 2.549367 -0.658838 1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613 2 C 6.0000 0 12.011 -1.311912 -1.993094 0.810957 3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795 4 C 6.0000 0 12.011 2.790417 0.430578 0.412956 5 C 6.0000 0 12.011 1.178229 2.694689 -0.213977 6 H 1.0000 0 1.008 -2.378585 4.281290 -1.156276 7 H 1.0000 0 1.008 -3.356343 -0.483793 -2.450476 8 H 1.0000 0 1.008 -4.627274 0.456482 0.487139 9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884820 10 H 1.0000 0 1.008 -2.254952 -3.843945 0.522360 11 H 1.0000 0 1.008 1.425959 -2.417899 -2.207262 12 H 1.0000 0 1.008 2.467788 -3.675096 0.732836 13 H 1.0000 0 1.008 3.358503 0.522184 2.441940 14 H 1.0000 0 1.008 4.598135 0.528999 -0.654745 15 H 1.0000 0 1.008 2.126418 4.549890 -0.313026 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507809612509 0.00000000 0.00000000 C 2 1 0 1.535739553261 112.21696364 0.00000000 C 3 2 1 1.533793863926 111.03226572 315.83656787 C 4 3 2 1.535880389316 111.02660413 60.48392808 C 1 2 3 1.349195704813 123.30541268 13.80365465 H 1 2 3 1.103762713582 117.39447764 194.00247922 H 2 1 3 1.116010879554 109.22555985 237.50303374 H 2 1 3 1.112211760933 109.72274370 123.15227832 H 3 2 1 1.112825660057 109.10820734 75.93053073 H 3 2 1 1.109791976620 110.37025103 192.50943701 H 4 3 2 1.112823365580 108.96957260 300.29375387 H 4 3 2 1.109777229957 110.82586395 183.54466863 H 5 4 3 1.116035669396 110.17352983 77.90296746 H 5 4 3 1.112218604566 110.41260697 193.15572270 H 6 1 2 1.103768144991 119.29291936 181.57290417 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849347229736 0.00000000 0.00000000 C 2 1 0 2.902127168694 112.21696364 0.00000000 C 3 2 1 2.898450348710 111.03226572 315.83656787 C 4 3 2 2.902393310268 111.02660413 60.48392808 C 1 2 3 2.549610383159 123.30541268 13.80365465 H 1 2 3 2.085809245504 117.39447764 194.00247922 H 2 1 3 2.108954924834 109.22555985 237.50303374 H 2 1 3 2.101775631090 109.72274370 123.15227832 H 3 2 1 2.102935732308 109.10820734 75.93053073 H 3 2 1 2.097202901435 110.37025103 192.50943701 H 4 3 2 2.102931396375 108.96957260 300.29375387 H 4 3 2 2.097175034281 110.82586395 183.54466863 H 5 4 3 2.109001770846 110.17352983 77.90296746 H 5 4 3 2.101788563681 110.41260697 193.15572270 H 6 1 2 2.085819509379 119.29291936 181.57290417 --------------------- 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 Atom 14H basis set group => 2 Atom 15H 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 Atom 14H basis set group => 2 Atom 15H 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 Atom 14H basis set group => 2 Atom 15H 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 Atom 14H basis set group => 2 Atom 15H 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 Atom 14H basis set group => 2 Atom 15H 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 ... 16 Number of basis functions ... 940 Number of shells ... 300 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 ... 4750 # of shells in Aux-J ... 1110 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4750 # of shells in Aux-JK ... 1110 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4750 # of shells in Aux-C ... 1110 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 300 => 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 ... 45150 Shell pairs after pre-screening ... 35243 Total number of primitive shell pairs ... 84477 Primitive shell pairs kept ... 52994 la=0 lb=0: 5200 shell pairs la=1 lb=0: 8325 shell pairs la=1 lb=1: 3392 shell pairs la=2 lb=0: 5195 shell pairs la=2 lb=1: 4209 shell pairs la=2 lb=2: 1337 shell pairs la=3 lb=0: 2464 shell pairs la=3 lb=1: 1977 shell pairs la=3 lb=2: 1248 shell pairs la=3 lb=3: 322 shell pairs la=4 lb=0: 598 shell pairs la=4 lb=1: 483 shell pairs la=4 lb=2: 317 shell pairs la=4 lb=3: 155 shell pairs la=4 lb=4: 21 shell pairs Checking whether 4 symmetric matrices of dimension 940 fit in memory :Max Core in MB = 4096.00 MB in use = 50.32 MB left = 4045.68 MB needed = 13.50 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910298638 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.138e-05 Time for diagonalization ... 0.110 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.163 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 ... 71441 Total number of batches ... 1124 Average number of points per batch ... 63 Average number of grid points per atom ... 4465 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 .... 4750 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 46 Basis Dimension Dim .... 940 Nuclear Repulsion ENuc .... 235.3989102986 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 = 45.994329030 EX = -33.596370154 EC = -1.495315369 EX+EC = -35.091685522 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 83.2 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 -234.2374108674897855 0.00e+00 8.72e-04 2.67e-02 1.49e-01 0.700 3.4 2 -234.3285955695763789 -9.12e-02 6.33e-04 1.48e-02 6.75e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -234.3582437864793917 -2.96e-02 2.64e-04 6.37e-03 1.85e-02 0.700 2.4 4 -234.3762462856099376 -1.80e-02 4.19e-04 1.12e-02 1.13e-02 0.000 2.4 5 -234.4182005732372147 -4.20e-02 1.14e-04 2.79e-03 7.07e-03 0.000 3.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -234.4187218123871901 -5.21e-04 4.36e-05 7.76e-04 1.56e-03 3.1 *** Restarting incremental Fock matrix formation *** 7 -234.4187618403579165 -4.00e-05 4.34e-05 7.55e-04 2.69e-04 2.9 8 -234.4187643226607918 -2.48e-06 1.08e-05 2.60e-04 1.68e-04 2.3 9 -234.4187657073655089 -1.38e-06 9.79e-06 1.61e-04 8.30e-05 2.6 10 -234.4187661022553755 -3.95e-07 2.10e-06 5.33e-05 4.83e-05 2.5 11 -234.4187666097627414 -5.08e-07 1.47e-06 2.30e-05 7.97e-06 2.6 12 -234.4187665420103883 6.78e-08 6.18e-07 1.28e-05 6.03e-06 2.4 13 -234.4187664219752207 1.20e-07 7.24e-07 1.29e-05 5.72e-06 2.3 14 -234.4187665064980308 -8.45e-08 8.70e-07 4.07e-05 6.62e-06 2.3 15 -234.4187663376071384 1.69e-07 7.21e-07 2.05e-05 3.76e-06 2.3 16 -234.4187662612208953 7.64e-08 1.16e-06 4.06e-05 4.35e-07 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.41876656138439 Eh -6378.85893 eV Components: Nuclear Repulsion : 235.39891029863767 Eh 6405.53000 eV Electronic Energy : -469.81767686002206 Eh -12784.38893 eV One Electron Energy: -780.85473593870483 Eh -21248.13760 eV Two Electron Energy: 311.03705907868277 Eh 8463.74867 eV Virial components: Potential Energy : -467.44013758971721 Eh -12719.69280 eV Kinetic Energy : 233.02137102833282 Eh 6340.83387 eV Virial Ratio : 2.00599685568274 DFT components: N(Alpha) : 23.000000672225 electrons N(Beta) : 23.000000672225 electrons N(Total) : 46.000001344450 electrons E(X) : -34.435324507915 Eh E(C) : -1.494035925606 Eh E(XC) : -35.929360433521 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.6386e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0629e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1600e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5644e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.3526e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0847e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.886302 -269.0199 1 2.0000 -9.886279 -269.0193 2 2.0000 -9.882956 -268.9289 3 2.0000 -9.882837 -268.9257 4 2.0000 -9.880599 -268.8648 5 2.0000 -9.880000 -268.8485 6 2.0000 -0.753358 -20.4999 7 2.0000 -0.668167 -18.1817 8 2.0000 -0.664939 -18.0939 9 2.0000 -0.552600 -15.0370 10 2.0000 -0.534638 -14.5482 11 2.0000 -0.452533 -12.3140 12 2.0000 -0.439607 -11.9623 13 2.0000 -0.394228 -10.7275 14 2.0000 -0.376930 -10.2568 15 2.0000 -0.359243 -9.7755 16 2.0000 -0.343641 -9.3510 17 2.0000 -0.335232 -9.1221 18 2.0000 -0.332664 -9.0522 19 2.0000 -0.283795 -7.7224 20 2.0000 -0.275933 -7.5085 21 2.0000 -0.265200 -7.2165 22 2.0000 -0.210225 -5.7205 23 0.0000 -0.022428 -0.6103 24 0.0000 -0.009555 -0.2600 25 0.0000 0.008373 0.2279 26 0.0000 0.010738 0.2922 27 0.0000 0.013793 0.3753 28 0.0000 0.035198 0.9578 29 0.0000 0.035751 0.9728 30 0.0000 0.043432 1.1818 31 0.0000 0.045291 1.2324 32 0.0000 0.065363 1.7786 33 0.0000 0.071598 1.9483 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.117831 1 C : -0.171530 2 C : -0.225655 3 C : -0.225128 4 C : -0.171260 5 C : -0.117748 6 H : 0.094954 7 H : 0.101258 8 H : 0.095902 9 H : 0.115475 10 H : 0.107508 11 H : 0.114906 12 H : 0.107475 13 H : 0.101178 14 H : 0.095979 15 H : 0.094517 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.166547 s : 3.166547 pz : 0.969881 p : 2.844567 px : 0.934764 py : 0.939923 dz2 : 0.006463 d : 0.098390 dxz : 0.020848 dyz : 0.010651 dx2y2 : 0.024894 dxy : 0.035533 f0 : 0.001095 f : 0.007851 f+1 : 0.000881 f-1 : 0.000573 f+2 : 0.000835 f-2 : 0.000774 f+3 : 0.001143 f-3 : 0.002551 g0 : 0.000017 g : 0.000475 g+1 : 0.000036 g-1 : 0.000022 g+2 : 0.000040 g-2 : 0.000019 g+3 : 0.000085 g-3 : 0.000010 g+4 : 0.000118 g-4 : 0.000127 1 C s : 3.231366 s : 3.231366 pz : 0.978038 p : 2.818799 px : 0.952268 py : 0.888493 dz2 : 0.025464 d : 0.114121 dxz : 0.018440 dyz : 0.019544 dx2y2 : 0.033020 dxy : 0.017653 f0 : 0.000860 f : 0.006797 f+1 : 0.000576 f-1 : 0.001007 f+2 : 0.000721 f-2 : 0.001013 f+3 : 0.000924 f-3 : 0.001696 g0 : 0.000045 g : 0.000447 g+1 : 0.000060 g-1 : 0.000056 g+2 : 0.000017 g-2 : 0.000057 g+3 : 0.000063 g-3 : 0.000030 g+4 : 0.000059 g-4 : 0.000060 2 C s : 3.239885 s : 3.239885 pz : 1.007911 p : 2.862126 px : 0.896326 py : 0.957888 dz2 : 0.036593 d : 0.116073 dxz : 0.016243 dyz : 0.010379 dx2y2 : 0.022352 dxy : 0.030505 f0 : 0.000815 f : 0.007129 f+1 : 0.001139 f-1 : 0.000846 f+2 : 0.000990 f-2 : 0.000715 f+3 : 0.001111 f-3 : 0.001513 g0 : 0.000092 g : 0.000443 g+1 : 0.000041 g-1 : 0.000052 g+2 : 0.000027 g-2 : 0.000027 g+3 : 0.000046 g-3 : 0.000023 g+4 : 0.000058 g-4 : 0.000077 3 C s : 3.239450 s : 3.239450 pz : 1.027274 p : 2.861941 px : 0.899938 py : 0.934729 dz2 : 0.031592 d : 0.116164 dxz : 0.015994 dyz : 0.015767 dx2y2 : 0.020618 dxy : 0.032193 f0 : 0.001136 f : 0.007131 f+1 : 0.000888 f-1 : 0.000466 f+2 : 0.000772 f-2 : 0.001019 f+3 : 0.001037 f-3 : 0.001813 g0 : 0.000089 g : 0.000443 g+1 : 0.000046 g-1 : 0.000060 g+2 : 0.000024 g-2 : 0.000016 g+3 : 0.000056 g-3 : 0.000012 g+4 : 0.000070 g-4 : 0.000071 4 C s : 3.230604 s : 3.230604 pz : 0.990876 p : 2.819062 px : 0.951904 py : 0.876282 dz2 : 0.025416 d : 0.114350 dxz : 0.019228 dyz : 0.017507 dx2y2 : 0.034077 dxy : 0.018122 f0 : 0.001046 f : 0.006797 f+1 : 0.000542 f-1 : 0.000707 f+2 : 0.000727 f-2 : 0.000969 f+3 : 0.000997 f-3 : 0.001809 g0 : 0.000072 g : 0.000447 g+1 : 0.000078 g-1 : 0.000036 g+2 : 0.000016 g-2 : 0.000037 g+3 : 0.000056 g-3 : 0.000010 g+4 : 0.000073 g-4 : 0.000068 5 C s : 3.166606 s : 3.166606 pz : 0.966654 p : 2.844340 px : 0.928642 py : 0.949044 dz2 : 0.009355 d : 0.098476 dxz : 0.021024 dyz : 0.007806 dx2y2 : 0.025745 dxy : 0.034546 f0 : 0.000912 f : 0.007850 f+1 : 0.000967 f-1 : 0.000833 f+2 : 0.000737 f-2 : 0.000716 f+3 : 0.001218 f-3 : 0.002467 g0 : 0.000027 g : 0.000475 g+1 : 0.000032 g-1 : 0.000009 g+2 : 0.000043 g-2 : 0.000029 g+3 : 0.000075 g-3 : 0.000014 g+4 : 0.000112 g-4 : 0.000134 6 H s : 0.859636 s : 0.859636 pz : 0.017352 p : 0.041719 px : 0.011792 py : 0.012575 dz2 : 0.000416 d : 0.003662 dxz : 0.000526 dyz : 0.000776 dx2y2 : 0.001232 dxy : 0.000713 f0 : 0.000003 f : 0.000029 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000002 f-3 : 0.000009 7 H s : 0.851867 s : 0.851867 pz : 0.012875 p : 0.042634 px : 0.016563 py : 0.013195 dz2 : 0.000935 d : 0.004204 dxz : 0.001408 dyz : 0.001222 dx2y2 : 0.000222 dxy : 0.000416 f0 : 0.000010 f : 0.000037 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000000 8 H s : 0.859966 s : 0.859966 pz : 0.013394 p : 0.039937 px : 0.012765 py : 0.013779 dz2 : 0.001050 d : 0.004158 dxz : 0.000757 dyz : 0.000399 dx2y2 : 0.000535 dxy : 0.001416 f0 : 0.000001 f : 0.000038 f+1 : 0.000013 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000009 9 H s : 0.841445 s : 0.841445 pz : 0.011257 p : 0.039038 px : 0.013360 py : 0.014421 dz2 : 0.000481 d : 0.004008 dxz : 0.001650 dyz : 0.001562 dx2y2 : 0.000151 dxy : 0.000163 f0 : 0.000004 f : 0.000035 f+1 : 0.000014 f-1 : 0.000014 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.851781 s : 0.851781 pz : 0.014003 p : 0.036669 px : 0.011918 py : 0.010748 dz2 : 0.000293 d : 0.004007 dxz : 0.000355 dyz : 0.001323 dx2y2 : 0.001283 dxy : 0.000753 f0 : 0.000005 f : 0.000036 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000014 11 H s : 0.841957 s : 0.841957 pz : 0.010607 p : 0.039090 px : 0.013490 py : 0.014993 dz2 : 0.000494 d : 0.004012 dxz : 0.001660 dyz : 0.001564 dx2y2 : 0.000137 dxy : 0.000157 f0 : 0.000005 f : 0.000035 f+1 : 0.000014 f-1 : 0.000012 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.851736 s : 0.851736 pz : 0.013669 p : 0.036744 px : 0.011759 py : 0.011316 dz2 : 0.000924 d : 0.004009 dxz : 0.000467 dyz : 0.000720 dx2y2 : 0.001323 dxy : 0.000574 f0 : 0.000001 f : 0.000036 f+1 : 0.000004 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000011 13 H s : 0.851940 s : 0.851940 pz : 0.012699 p : 0.042640 px : 0.016626 py : 0.013315 dz2 : 0.000768 d : 0.004204 dxz : 0.001516 dyz : 0.001511 dx2y2 : 0.000115 dxy : 0.000295 f0 : 0.000010 f : 0.000037 f+1 : 0.000011 f-1 : 0.000010 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.859853 s : 0.859853 pz : 0.013727 p : 0.039970 px : 0.012821 py : 0.013422 dz2 : 0.001205 d : 0.004161 dxz : 0.000664 dyz : 0.000356 dx2y2 : 0.000474 dxy : 0.001462 f0 : 0.000002 f : 0.000038 f+1 : 0.000015 f-1 : 0.000000 f+2 : 0.000003 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000010 15 H s : 0.860010 s : 0.860010 pz : 0.018036 p : 0.041774 px : 0.011752 py : 0.011986 dz2 : 0.000198 d : 0.003669 dxz : 0.000451 dyz : 0.001051 dx2y2 : 0.001145 dxy : 0.000825 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000008 f+3 : 0.000002 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.092070 1 C : 0.121624 2 C : 0.142208 3 C : 0.142295 4 C : 0.121663 5 C : 0.092041 6 H : -0.091535 7 H : -0.065048 8 H : -0.066614 9 H : -0.063116 10 H : -0.069598 11 H : -0.063174 12 H : -0.069610 13 H : -0.065052 14 H : -0.066623 15 H : -0.091531 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.606388 s : 2.606388 pz : 0.798639 p : 2.729597 px : 1.004028 py : 0.926930 dz2 : 0.038797 d : 0.521829 dxz : 0.089889 dyz : 0.056596 dx2y2 : 0.142797 dxy : 0.193750 f0 : 0.003408 f : 0.047651 f+1 : 0.003765 f-1 : 0.002459 f+2 : 0.007336 f-2 : 0.004719 f+3 : 0.007947 f-3 : 0.018017 g0 : 0.000170 g : 0.002465 g+1 : 0.000374 g-1 : 0.000207 g+2 : 0.000279 g-2 : 0.000227 g+3 : 0.000218 g-3 : 0.000101 g+4 : 0.000332 g-4 : 0.000556 1 C s : 2.542815 s : 2.542815 pz : 0.920226 p : 2.732201 px : 0.910477 py : 0.901498 dz2 : 0.105603 d : 0.549215 dxz : 0.089933 dyz : 0.099054 dx2y2 : 0.138371 dxy : 0.116254 f0 : 0.006400 f : 0.052698 f+1 : 0.004519 f-1 : 0.007703 f+2 : 0.006543 f-2 : 0.007428 f+3 : 0.007781 f-3 : 0.012323 g0 : 0.000088 g : 0.001446 g+1 : 0.000124 g-1 : 0.000171 g+2 : 0.000061 g-2 : 0.000177 g+3 : 0.000192 g-3 : 0.000136 g+4 : 0.000270 g-4 : 0.000227 2 C s : 2.540882 s : 2.540882 pz : 0.916227 p : 2.714541 px : 0.887154 py : 0.911160 dz2 : 0.152705 d : 0.549048 dxz : 0.089262 dyz : 0.050542 dx2y2 : 0.116470 dxy : 0.140068 f0 : 0.005728 f : 0.051944 f+1 : 0.008150 f-1 : 0.005719 f+2 : 0.008154 f-2 : 0.006393 f+3 : 0.007882 f-3 : 0.009918 g0 : 0.000185 g : 0.001377 g+1 : 0.000049 g-1 : 0.000050 g+2 : 0.000179 g-2 : 0.000166 g+3 : 0.000131 g-3 : 0.000220 g+4 : 0.000121 g-4 : 0.000276 3 C s : 2.540896 s : 2.540896 pz : 0.924776 p : 2.714530 px : 0.889133 py : 0.900621 dz2 : 0.127661 d : 0.548967 dxz : 0.084535 dyz : 0.074306 dx2y2 : 0.115163 dxy : 0.147301 f0 : 0.007033 f : 0.051935 f+1 : 0.006576 f-1 : 0.003894 f+2 : 0.006936 f-2 : 0.007821 f+3 : 0.007737 f-3 : 0.011940 g0 : 0.000147 g : 0.001377 g+1 : 0.000055 g-1 : 0.000095 g+2 : 0.000204 g-2 : 0.000090 g+3 : 0.000181 g-3 : 0.000115 g+4 : 0.000238 g-4 : 0.000252 4 C s : 2.542827 s : 2.542827 pz : 0.926640 p : 2.732216 px : 0.910952 py : 0.894623 dz2 : 0.104722 d : 0.549160 dxz : 0.090144 dyz : 0.088830 dx2y2 : 0.145590 dxy : 0.119873 f0 : 0.006741 f : 0.052689 f+1 : 0.003890 f-1 : 0.006445 f+2 : 0.007056 f-2 : 0.007764 f+3 : 0.008120 f-3 : 0.012673 g0 : 0.000106 g : 0.001446 g+1 : 0.000094 g-1 : 0.000126 g+2 : 0.000091 g-2 : 0.000184 g+3 : 0.000208 g-3 : 0.000097 g+4 : 0.000303 g-4 : 0.000237 5 C s : 2.606384 s : 2.606384 pz : 0.795678 p : 2.729618 px : 1.002751 py : 0.931189 dz2 : 0.052527 d : 0.521842 dxz : 0.093373 dyz : 0.039211 dx2y2 : 0.148010 dxy : 0.188721 f0 : 0.002413 f : 0.047649 f+1 : 0.004113 f-1 : 0.003978 f+2 : 0.006580 f-2 : 0.004784 f+3 : 0.008293 f-3 : 0.017488 g0 : 0.000234 g : 0.002465 g+1 : 0.000330 g-1 : 0.000125 g+2 : 0.000301 g-2 : 0.000321 g+3 : 0.000174 g-3 : 0.000128 g+4 : 0.000250 g-4 : 0.000601 6 H s : 0.799842 s : 0.799842 pz : 0.068968 p : 0.231081 px : 0.066967 py : 0.095146 dz2 : 0.006235 d : 0.058985 dxz : 0.006385 dyz : 0.012610 dx2y2 : 0.019026 dxy : 0.014729 f0 : 0.000138 f : 0.001626 f+1 : 0.000096 f-1 : 0.000204 f+2 : 0.000119 f-2 : 0.000276 f+3 : 0.000266 f-3 : 0.000527 7 H s : 0.767885 s : 0.767885 pz : 0.105780 p : 0.233931 px : 0.064949 py : 0.063201 dz2 : 0.017969 d : 0.061608 dxz : 0.019593 dyz : 0.017109 dx2y2 : 0.002533 dxy : 0.004404 f0 : 0.000454 f : 0.001625 f+1 : 0.000432 f-1 : 0.000346 f+2 : 0.000157 f-2 : 0.000209 f+3 : 0.000019 f-3 : 0.000009 8 H s : 0.771805 s : 0.771805 pz : 0.074537 p : 0.231329 px : 0.097365 py : 0.059427 dz2 : 0.013632 d : 0.061833 dxz : 0.014036 dyz : 0.005005 dx2y2 : 0.011577 dxy : 0.017583 f0 : 0.000099 f : 0.001647 f+1 : 0.000477 f-1 : 0.000033 f+2 : 0.000233 f-2 : 0.000238 f+3 : 0.000219 f-3 : 0.000349 9 H s : 0.769396 s : 0.769396 pz : 0.111063 p : 0.230154 px : 0.057694 py : 0.061398 dz2 : 0.017603 d : 0.061917 dxz : 0.021616 dyz : 0.020699 dx2y2 : 0.000991 dxy : 0.001007 f0 : 0.000473 f : 0.001650 f+1 : 0.000568 f-1 : 0.000515 f+2 : 0.000048 f-2 : 0.000044 f+3 : 0.000002 f-3 : 0.000001 10 H s : 0.778385 s : 0.778385 pz : 0.063548 p : 0.228263 px : 0.067525 py : 0.097190 dz2 : 0.006101 d : 0.061299 dxz : 0.004258 dyz : 0.016901 dx2y2 : 0.018508 dxy : 0.015532 f0 : 0.000178 f : 0.001651 f+1 : 0.000083 f-1 : 0.000217 f+2 : 0.000135 f-2 : 0.000218 f+3 : 0.000267 f-3 : 0.000553 11 H s : 0.769441 s : 0.769441 pz : 0.112952 p : 0.230169 px : 0.057831 py : 0.059386 dz2 : 0.016881 d : 0.061915 dxz : 0.021828 dyz : 0.021512 dx2y2 : 0.000869 dxy : 0.000825 f0 : 0.000434 f : 0.001649 f+1 : 0.000563 f-1 : 0.000551 f+2 : 0.000050 f-2 : 0.000049 f+3 : 0.000002 f-3 : 0.000001 12 H s : 0.778380 s : 0.778380 pz : 0.071660 p : 0.228276 px : 0.069808 py : 0.086808 dz2 : 0.012533 d : 0.061302 dxz : 0.006806 dyz : 0.011519 dx2y2 : 0.017513 dxy : 0.012932 f0 : 0.000090 f : 0.001652 f+1 : 0.000162 f-1 : 0.000349 f+2 : 0.000176 f-2 : 0.000230 f+3 : 0.000214 f-3 : 0.000431 13 H s : 0.767881 s : 0.767881 pz : 0.110441 p : 0.233941 px : 0.065436 py : 0.058063 dz2 : 0.017297 d : 0.061606 dxz : 0.021247 dyz : 0.019341 dx2y2 : 0.001011 dxy : 0.002710 f0 : 0.000461 f : 0.001625 f+1 : 0.000504 f-1 : 0.000432 f+2 : 0.000068 f-2 : 0.000149 f+3 : 0.000003 f-3 : 0.000007 14 H s : 0.771780 s : 0.771780 pz : 0.077078 p : 0.231360 px : 0.096927 py : 0.057355 dz2 : 0.015378 d : 0.061836 dxz : 0.013631 dyz : 0.004546 dx2y2 : 0.010796 dxy : 0.017485 f0 : 0.000123 f : 0.001647 f+1 : 0.000516 f-1 : 0.000002 f+2 : 0.000227 f-2 : 0.000240 f+3 : 0.000184 f-3 : 0.000354 15 H s : 0.799833 s : 0.799833 pz : 0.065795 p : 0.231085 px : 0.064145 py : 0.101145 dz2 : 0.004414 d : 0.058987 dxz : 0.004671 dyz : 0.014695 dx2y2 : 0.018820 dxy : 0.016388 f0 : 0.000207 f : 0.001626 f+1 : 0.000061 f-1 : 0.000130 f+2 : 0.000104 f-2 : 0.000258 f+3 : 0.000285 f-3 : 0.000583 ***************************** * 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 6.1178 6.0000 -0.1178 3.9300 3.9300 -0.0000 1 C 6.1715 6.0000 -0.1715 3.9116 3.9116 0.0000 2 C 6.2257 6.0000 -0.2257 3.8621 3.8621 -0.0000 3 C 6.2251 6.0000 -0.2251 3.8626 3.8626 -0.0000 4 C 6.1713 6.0000 -0.1713 3.9129 3.9129 -0.0000 5 C 6.1177 6.0000 -0.1177 3.9306 3.9306 -0.0000 6 H 0.9050 1.0000 0.0950 1.0196 1.0196 -0.0000 7 H 0.8987 1.0000 0.1013 1.0092 1.0092 0.0000 8 H 0.9041 1.0000 0.0959 1.0042 1.0042 0.0000 9 H 0.8845 1.0000 0.1155 1.0180 1.0180 -0.0000 10 H 0.8925 1.0000 0.1075 0.9944 0.9944 -0.0000 11 H 0.8851 1.0000 0.1149 1.0181 1.0181 0.0000 12 H 0.8925 1.0000 0.1075 0.9947 0.9947 -0.0000 13 H 0.8988 1.0000 0.1012 1.0094 1.0094 -0.0000 14 H 0.9040 1.0000 0.0960 1.0043 1.0043 0.0000 15 H 0.9055 1.0000 0.0945 1.0198 1.0198 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9956 B( 0-C , 5-C ) : 1.8612 B( 0-C , 6-H ) : 0.9814 B( 1-C , 2-C ) : 0.9403 B( 1-C , 7-H ) : 0.9667 B( 1-C , 8-H ) : 0.9682 B( 2-C , 3-C ) : 0.9391 B( 2-C , 9-H ) : 0.9761 B( 2-C , 10-H ) : 0.9787 B( 3-C , 4-C ) : 0.9408 B( 3-C , 11-H ) : 0.9761 B( 3-C , 12-H ) : 0.9789 B( 4-C , 5-C ) : 0.9960 B( 4-C , 13-H ) : 0.9666 B( 4-C , 14-H ) : 0.9684 B( 5-C , 15-H ) : 0.9815 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 44 sec Total time .... 44.833 sec Sum of individual times .... 42.805 sec ( 95.5%) SCF preparation .... 0.589 sec ( 1.3%) Fock matrix formation .... 36.974 sec ( 82.5%) Startup .... 0.101 sec ( 0.3% of F) Split-RI-J .... 30.100 sec ( 81.4% of F) XC integration .... 8.301 sec ( 22.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.131 sec ( 13.6% of XC) Density eval. .... 2.305 sec ( 27.8% of XC) XC-Functional eval. .... 0.047 sec ( 0.6% of XC) XC-Potential eval. .... 3.425 sec ( 41.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.420 sec ( 0.9%) Total Energy calculation .... 0.168 sec ( 0.4%) Population analysis .... 0.183 sec ( 0.4%) Orbital Transformation .... 0.471 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.910 sec ( 4.3%) SOSCF solution .... 2.089 sec ( 4.7%) Finished LeanSCF after 44.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 106.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 16 Number of basis functions ... 940 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 10 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 10 nuclei) Geometric perturbations ... NO ( 16 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0067, 0.2313, -0.0385) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.3 sec) Property integrals calculated in 3.0 sec Maximum memory used throughout the entire PROPINT-calculation: 106.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.418766561384 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 16 Number of basis functions ... 940 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 ... -0.006672 0.231258 -0.038484 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 48 perturbations) Nucleus-orbit perturbations ... YES ( 24 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 56 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 24 Total number of triplet perturbations ... 56 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 ... 940 Dimension of the CPSCF-problem ... 21091 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 24 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.0943e-17 ( 0.6 sec 24/ 24 done) CP-SCF equations solved in 0.6 sec Response densities calculated in 0.4 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 940 Dimension of the CPSCF-problem ... 21091 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 56 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.9812e-01 ( 7.8 sec 0/ 56 done) ITERATION 1: ||err||_max = 8.1344e-02 ( 7.8 sec 0/ 56 done) ITERATION 2: ||err||_max = 2.1847e-02 ( 7.8 sec 0/ 56 done) ITERATION 3: ||err||_max = 2.0212e-03 ( 7.9 sec 10/ 56 done) ITERATION 4: ||err||_max = 2.6514e-04 ( 6.5 sec 49/ 56 done) ITERATION 5: ||err||_max = 2.4391e-05 ( 1.0 sec 56/ 56 done) CP-SCF equations solved in 38.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 846.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 16 Number of basis functions ... 940 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 ... -0.006672 0.231258 -0.038484 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 10 nuclei, 43 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 : -234.4187665613843876 Eh Basis : AO X Y Z Electronic contribution: -0.053377260 1.851186395 -0.308187699 Nuclear contribution : 0.057857428 -2.005255843 0.333694761 ----------------------------------------- Total Dipole Moment : 0.004480168 -0.154069448 0.025507062 ----------------------------------------- Magnitude (a.u.) : 0.156230845 Magnitude (Debye) : 0.397107248 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.156633 0.150076 0.084424 Rotational constants in MHz : 4695.726007 4499.179405 2530.956985 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000290 -0.156230 -0.000161 x,y,z [Debye]: 0.000737 -0.397106 -0.000408 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 43 ---- Number of nuclear pairs to calculate DSO terms: 43 Number of nuclear pairs to calculate PSO terms: 43 Number of nuclear pairs to calculate FC terms: 43 Number of nuclear pairs to calculate SD terms: 43 Number of nuclear pairs to calculate SD/FC terms: 43 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.3 sec) Processing PSO nuclear pairs ... done ( 0.7 sec) Processing SD/FC nuclear pairs ... done ( 1.4 sec) ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6637 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8805 2.7069 -0.3613 -1.0502 2.6172 -0.3355 -0.3543 4.6718 -2.3095 Paramagnetic contribution to J (Hz): 2.5922 -2.4684 0.3860 1.2429 -1.9455 0.5955 0.4349 -4.4418 1.9699 Fermi-contact contribution to J (Hz): 2.1451 0.0000 0.0000 0.0000 2.1451 0.0000 0.0000 0.0000 2.1451 Spin-dipolar contribution to J (Hz): 0.0085 0.1114 0.1133 -0.0376 0.0719 -0.0932 0.0196 0.0594 0.0301 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3366 -0.6962 -0.1883 -0.6962 0.1951 0.0716 -0.1883 0.0716 0.1415 Total spin-spin coupling tensor J (Hz): 1.5286 -0.3463 -0.0503 -0.5411 3.0838 0.2385 -0.0881 0.3610 1.9770 Diagonalized JT*J matrix: J[6,7](DSO) -2.016 -3.056 2.499 iso= -0.858 J[6,7](PSO) 1.913 2.662 -1.959 iso= 0.872 J[6,7](FC) 2.145 2.145 2.145 iso= 2.145 J[6,7](SD) 0.031 0.048 0.032 iso= 0.037 J[6,7](SD/FC) -0.661 0.105 0.556 iso= -0.000 --------------- --------------- --------------- --------------- J[6,7](Total) 1.412 1.905 3.273 iso= 2.196 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5038 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6619 5.9282 -1.7163 -0.5682 1.2334 -0.8433 -0.1036 -2.8480 -0.3380 Paramagnetic contribution to J (Hz): 1.5525 -5.4030 1.5396 1.0347 -0.7514 0.4743 -0.0981 2.4956 0.0457 Fermi-contact contribution to J (Hz): 5.6502 0.0000 0.0000 0.0000 5.6502 0.0000 0.0000 0.0000 5.6502 Spin-dipolar contribution to J (Hz): 0.2121 0.0558 -0.1316 -0.0467 0.1991 0.0190 0.0244 -0.0706 0.0186 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5111 -0.1583 0.0501 -0.1583 0.1754 -0.3734 0.0501 -0.3734 0.3356 Total spin-spin coupling tensor J (Hz): 5.2417 0.4227 -0.2581 0.2614 6.5067 -0.7234 -0.1272 -0.7964 5.7121 Diagonalized JT*J matrix: J[6,8](DSO) -2.731 -1.414 3.378 iso= -0.256 J[6,8](PSO) 2.427 1.024 -2.604 iso= 0.282 J[6,8](FC) 5.650 5.650 5.650 iso= 5.650 J[6,8](SD) 0.209 0.032 0.188 iso= 0.143 J[6,8](SD/FC) -0.400 -0.039 0.439 iso= -0.000 --------------- --------------- --------------- --------------- J[6,8](Total) 5.155 5.253 7.052 iso= 5.820 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8375 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5911 -0.1093 -0.0020 -1.0269 -0.3127 -0.7041 1.1055 -3.3753 -0.9992 Paramagnetic contribution to J (Hz): 2.4536 0.0855 0.0013 0.9267 0.4106 0.5401 -1.0689 3.2220 0.9507 Fermi-contact contribution to J (Hz): -0.5048 0.0000 0.0000 0.0000 -0.5048 0.0000 0.0000 0.0000 -0.5048 Spin-dipolar contribution to J (Hz): -0.0421 -0.0023 -0.0119 -0.0285 -0.0471 0.0381 -0.0155 0.0088 -0.0097 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2276 0.0500 -0.0382 0.0500 -0.0920 0.1080 -0.0382 0.1080 -0.1354 Total spin-spin coupling tensor J (Hz): -0.4568 0.0240 -0.0508 -0.0787 -0.5460 -0.0178 -0.0170 -0.0365 -0.6984 Diagonalized JT*J matrix: J[6,9](DSO) -2.273 -0.007 -1.623 iso= -1.301 J[6,9](PSO) 2.179 0.114 1.522 iso= 1.272 J[6,9](FC) -0.505 -0.505 -0.505 iso= -0.505 J[6,9](SD) -0.030 -0.061 -0.008 iso= -0.033 J[6,9](SD/FC) 0.183 -0.087 -0.095 iso= 0.000 --------------- --------------- --------------- --------------- J[6,9](Total) -0.447 -0.546 -0.709 iso= -0.567 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3910 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2074 0.8303 -0.2447 -0.9997 0.7732 -0.8988 0.1254 -0.3783 -2.6995 Paramagnetic contribution to J (Hz): 3.0913 -0.8282 0.2355 0.9753 -0.5560 0.8312 -0.1273 0.3153 2.6307 Fermi-contact contribution to J (Hz): 1.2342 0.0000 0.0000 0.0000 1.2342 0.0000 0.0000 0.0000 1.2342 Spin-dipolar contribution to J (Hz): -0.0006 0.0221 -0.0016 -0.0277 -0.0149 0.0013 -0.0081 0.0150 0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0874 0.0262 -0.0803 0.0262 -0.3175 0.1369 -0.0803 0.1369 0.2301 Total spin-spin coupling tensor J (Hz): 1.2049 0.0504 -0.0912 -0.0258 1.1189 0.0705 -0.0903 0.0890 1.4070 Diagonalized JT*J matrix: J[6,10](DSO) 0.339 -2.671 -2.802 iso= -1.711 J[6,10](PSO) -0.149 2.594 2.720 iso= 1.722 J[6,10](FC) 1.234 1.234 1.234 iso= 1.234 J[6,10](SD) -0.014 -0.005 0.016 iso= -0.001 J[6,10](SD/FC) -0.324 0.035 0.289 iso= -0.000 --------------- --------------- --------------- --------------- J[6,10](Total) 1.086 1.188 1.457 iso= 1.244 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1146 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5426 -1.4254 0.2350 -1.5539 0.2925 -0.4539 -1.1110 1.8806 -2.2544 Paramagnetic contribution to J (Hz): 1.4773 1.3096 -0.2350 1.4187 -0.2316 0.4448 1.0930 -1.8430 2.1488 Fermi-contact contribution to J (Hz): 0.1382 0.0000 0.0000 0.0000 0.1382 0.0000 0.0000 0.0000 0.1382 Spin-dipolar contribution to J (Hz): -0.0196 -0.0375 -0.0116 0.0410 -0.0373 -0.0106 -0.0039 0.0060 0.0017 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0057 0.1019 0.0249 0.1019 -0.0451 -0.0144 0.0249 -0.0144 0.0507 Total spin-spin coupling tensor J (Hz): 0.0477 -0.0515 0.0133 0.0077 0.1166 -0.0341 0.0031 0.0292 0.0850 Diagonalized JT*J matrix: J[6,11](DSO) -1.740 -1.845 0.081 iso= -1.168 J[6,11](PSO) 1.655 1.752 -0.013 iso= 1.131 J[6,11](FC) 0.138 0.138 0.138 iso= 0.138 J[6,11](SD) -0.018 -0.002 -0.035 iso= -0.018 J[6,11](SD/FC) 0.009 0.043 -0.052 iso= -0.000 --------------- --------------- --------------- --------------- J[6,11](Total) 0.043 0.086 0.120 iso= 0.083 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0987 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9459 -2.0751 0.8134 -0.7623 -2.0775 -0.2937 2.1044 -1.9630 -1.6963 Paramagnetic contribution to J (Hz): 1.0083 1.9374 -0.7058 0.7083 2.0221 0.2624 -2.0229 1.8972 1.6346 Fermi-contact contribution to J (Hz): -3.2421 0.0000 0.0000 0.0000 -3.2421 0.0000 0.0000 0.0000 -3.2421 Spin-dipolar contribution to J (Hz): 0.0426 -0.0083 -0.0095 0.0269 0.0374 -0.0338 0.0154 -0.0230 0.0019 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4663 0.8155 -0.0594 0.8155 -0.2438 0.2291 -0.0594 0.2291 -0.2226 Total spin-spin coupling tensor J (Hz): -2.6707 0.6695 0.0387 0.7884 -3.5039 0.1640 0.0375 0.1403 -3.5245 Diagonalized JT*J matrix: J[6,13](DSO) -2.381 -2.533 0.195 iso= -1.573 J[6,13](PSO) 2.337 2.430 -0.102 iso= 1.555 J[6,13](FC) -3.242 -3.242 -3.242 iso= -3.242 J[6,13](SD) 0.047 -0.007 0.042 iso= 0.027 J[6,13](SD/FC) 1.001 -0.152 -0.849 iso= -0.000 --------------- --------------- --------------- --------------- J[6,13](Total) -2.239 -3.504 -3.956 iso= -3.233 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2004 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0945 -2.7112 0.7964 -0.7478 -2.1300 -0.1975 -0.5867 0.4052 -2.7431 Paramagnetic contribution to J (Hz): 0.0289 2.5656 -0.7820 0.6382 2.0808 0.2208 0.6210 -0.4198 2.6413 Fermi-contact contribution to J (Hz): -1.7064 0.0000 0.0000 0.0000 -1.7064 0.0000 0.0000 0.0000 -1.7064 Spin-dipolar contribution to J (Hz): 0.0037 0.0032 0.0087 -0.0203 0.0484 0.0118 0.0046 0.0110 -0.0137 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1776 0.5115 -0.0536 0.5115 -0.1737 0.1228 -0.0536 0.1228 -0.0038 Total spin-spin coupling tensor J (Hz): -1.4017 0.3692 -0.0306 0.3817 -1.8810 0.1579 -0.0148 0.1192 -1.8257 Diagonalized JT*J matrix: J[6,14](DSO) -1.911 -2.220 -0.648 iso= -1.593 J[6,14](PSO) 1.886 2.149 0.716 iso= 1.584 J[6,14](FC) -1.706 -1.706 -1.706 iso= -1.706 J[6,14](SD) 0.009 -0.002 0.031 iso= 0.013 J[6,14](SD/FC) 0.530 0.006 -0.536 iso= 0.000 --------------- --------------- --------------- --------------- J[6,14](Total) -1.192 -1.774 -2.142 iso= -1.703 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4295 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7472 -3.2664 1.5418 4.0087 -3.6047 1.1606 0.3729 -0.2709 -1.1783 Paramagnetic contribution to J (Hz): -2.8715 3.6074 -1.3252 -4.1469 2.4354 -1.0871 -0.0799 0.4555 0.7172 Fermi-contact contribution to J (Hz): 10.6105 0.0000 0.0000 0.0000 10.6105 0.0000 0.0000 0.0000 10.6105 Spin-dipolar contribution to J (Hz): 0.1766 -0.4020 0.1249 0.4312 -0.0045 0.0433 -0.0098 -0.0931 -0.1598 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3499 -0.0244 -0.0528 -0.0244 0.2204 -0.0171 -0.0528 -0.0171 0.1296 Total spin-spin coupling tensor J (Hz): 11.3128 -0.0855 0.2887 0.2687 9.6570 0.0997 0.2305 0.0745 10.1192 Diagonalized JT*J matrix: J[6,15](DSO) -3.689 -1.298 3.951 iso= -0.345 J[6,15](PSO) 2.495 0.808 -3.022 iso= 0.094 J[6,15](FC) 10.610 10.610 10.610 iso= 10.610 J[6,15](SD) -0.001 -0.173 0.186 iso= 0.004 J[6,15](SD/FC) 0.224 0.128 -0.352 iso= 0.000 --------------- --------------- --------------- --------------- J[6,15](Total) 9.640 10.076 11.373 iso= 10.363 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7653 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.9383 -3.3508 -10.7426 -0.0702 -4.3591 3.3556 -0.2951 3.2087 4.8619 Paramagnetic contribution to J (Hz): 5.8560 2.8769 9.2851 -0.1948 3.3148 -2.2838 -0.5104 -2.1506 -2.8710 Fermi-contact contribution to J (Hz): -19.2267 0.0000 0.0000 0.0000 -19.2267 0.0000 0.0000 0.0000 -19.2267 Spin-dipolar contribution to J (Hz): 0.8639 -0.1219 -0.3478 0.1252 -0.1940 0.2853 0.4879 0.2897 0.6409 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.5426 -0.1381 -0.4533 -0.1381 3.5619 -1.6672 -0.4533 -1.6672 -1.0210 Total spin-spin coupling tensor J (Hz): -20.9877 -0.7339 -2.2586 -0.2780 -16.9031 -0.3101 -0.7709 -0.3193 -17.6159 Diagonalized JT*J matrix: J[7,8](DSO) -5.205 8.050 -8.280 iso= -1.812 J[7,8](PSO) 3.888 -5.298 7.710 iso= 2.100 J[7,8](FC) -19.227 -19.227 -19.227 iso= -19.227 J[7,8](SD) -0.269 0.688 0.891 iso= 0.437 J[7,8](SD/FC) 4.031 -1.300 -2.733 iso= -0.001 --------------- --------------- --------------- --------------- J[7,8](Total) -16.782 -17.087 -21.639 iso= -18.502 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0857 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.3901 0.2053 1.2351 -0.4963 -5.1222 -1.1300 3.0606 -0.3365 1.8628 Paramagnetic contribution to J (Hz): 4.2034 -0.3031 -0.8818 0.3874 4.8484 0.9053 -2.7389 0.0767 -1.4332 Fermi-contact contribution to J (Hz): 12.3022 0.0000 0.0000 0.0000 12.3022 0.0000 0.0000 0.0000 12.3022 Spin-dipolar contribution to J (Hz): 0.0252 0.0362 -0.0222 0.0135 0.0211 0.0389 -0.0416 0.0143 -0.0256 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0657 0.3681 -0.2307 0.3681 -0.2469 0.5597 -0.2307 0.5597 0.3137 Total spin-spin coupling tensor J (Hz): 12.0750 0.3065 0.1003 0.2727 11.8026 0.3738 0.0494 0.3142 13.0199 Diagonalized JT*J matrix: J[7,9](DSO) -4.021 -5.017 1.388 iso= -2.550 J[7,9](PSO) 4.006 4.681 -1.069 iso= 2.540 J[7,9](FC) 12.302 12.302 12.302 iso= 12.302 J[7,9](SD) -0.013 0.048 -0.014 iso= 0.007 J[7,9](SD/FC) -0.701 0.179 0.524 iso= 0.000 --------------- --------------- --------------- --------------- J[7,9](Total) 11.573 12.193 13.132 iso= 12.299 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4446 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6618 0.6550 -0.5042 -2.9137 0.7291 -6.3417 0.6583 -0.2561 0.9814 Paramagnetic contribution to J (Hz): 1.3155 -0.8323 0.7256 2.6330 -0.4177 5.6940 -0.4118 -0.3136 -0.8997 Fermi-contact contribution to J (Hz): 6.0716 0.0000 0.0000 0.0000 6.0716 0.0000 0.0000 0.0000 6.0716 Spin-dipolar contribution to J (Hz): 0.0645 -0.0557 0.0363 0.0513 0.1985 -0.0463 0.1449 0.0183 0.1417 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2331 0.0127 -0.0746 0.0127 0.0456 -0.3634 -0.0746 -0.3634 0.1885 Total spin-spin coupling tensor J (Hz): 5.5567 -0.2203 0.1830 -0.2167 6.6271 -1.0575 0.3168 -0.9148 6.4836 Diagonalized JT*J matrix: J[7,10](DSO) -1.332 -2.888 4.268 iso= 0.016 J[7,10](PSO) 0.893 2.488 -3.383 iso= -0.001 J[7,10](FC) 6.072 6.072 6.072 iso= 6.072 J[7,10](SD) 0.015 0.187 0.203 iso= 0.135 J[7,10](SD/FC) -0.158 -0.278 0.438 iso= 0.000 --------------- --------------- --------------- --------------- J[7,10](Total) 5.489 5.581 7.597 iso= 6.222 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7328 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0767 -0.0113 2.4694 -1.7170 0.6721 -1.4905 -2.6340 0.6602 -0.5892 Paramagnetic contribution to J (Hz): -2.6374 -0.2702 -2.3912 1.3843 -0.8556 1.4598 2.6378 -0.6548 0.2790 Fermi-contact contribution to J (Hz): -0.3514 0.0000 0.0000 0.0000 -0.3514 0.0000 0.0000 0.0000 -0.3514 Spin-dipolar contribution to J (Hz): 0.0593 -0.0296 -0.0327 -0.0156 0.0058 0.0379 0.0511 0.0034 0.0360 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4111 -0.1714 0.0045 -0.1714 -0.0909 -0.0594 0.0045 -0.0594 -0.3205 Total spin-spin coupling tensor J (Hz): 0.5584 -0.4825 0.0501 -0.5196 -0.6201 -0.0523 0.0593 -0.0506 -0.9461 Diagonalized JT*J matrix: J[7,11](DSO) 3.013 0.857 -0.710 iso= 1.053 J[7,11](PSO) -2.510 -1.103 0.399 iso= -1.071 J[7,11](FC) -0.351 -0.351 -0.351 iso= -0.351 J[7,11](SD) 0.060 -0.002 0.043 iso= 0.034 J[7,11](SD/FC) 0.390 -0.054 -0.335 iso= -0.000 --------------- --------------- --------------- --------------- J[7,11](Total) 0.601 -0.654 -0.955 iso= -0.336 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8972 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4777 -0.3956 2.2352 -2.2248 -2.1702 -1.8703 1.0256 -0.2077 -1.5864 Paramagnetic contribution to J (Hz): 0.5989 0.2428 -2.1127 2.0830 2.0955 1.8086 -0.8629 0.1028 1.5092 Fermi-contact contribution to J (Hz): -0.5488 0.0000 0.0000 0.0000 -0.5488 0.0000 0.0000 0.0000 -0.5488 Spin-dipolar contribution to J (Hz): -0.0189 0.0275 -0.0033 -0.0114 0.0147 0.0106 0.0036 0.0100 -0.0113 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0782 0.1058 -0.1411 0.1058 0.1121 0.0075 -0.1411 0.0075 -0.0343 Total spin-spin coupling tensor J (Hz): -0.5247 -0.0196 -0.0219 -0.0475 -0.4967 -0.0436 0.0252 -0.0873 -0.6716 Diagonalized JT*J matrix: J[7,12](DSO) 0.056 -2.058 -2.233 iso= -1.411 J[7,12](PSO) 0.088 2.006 2.110 iso= 1.401 J[7,12](FC) -0.549 -0.549 -0.549 iso= -0.549 J[7,12](SD) -0.004 -0.009 -0.002 iso= -0.005 J[7,12](SD/FC) -0.050 0.069 -0.020 iso= -0.000 --------------- --------------- --------------- --------------- J[7,12](Total) -0.459 -0.540 -0.694 iso= -0.564 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4286 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9365 0.5181 1.9773 0.2605 -2.8624 0.3009 2.0124 0.4939 -0.8942 Paramagnetic contribution to J (Hz): 1.0428 -0.4933 -1.8443 -0.2286 2.7508 -0.2865 -1.8810 -0.4692 0.8734 Fermi-contact contribution to J (Hz): 6.6056 0.0000 0.0000 0.0000 6.6056 0.0000 0.0000 0.0000 6.6056 Spin-dipolar contribution to J (Hz): -0.0139 0.0010 -0.0227 -0.0075 -0.0254 0.0009 -0.0212 0.0053 -0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0586 -0.0321 -0.1844 -0.0321 -0.0127 0.0083 -0.1844 0.0083 0.0710 Total spin-spin coupling tensor J (Hz): 6.6394 -0.0064 -0.0740 -0.0077 6.4559 0.0236 -0.0741 0.0382 6.6525 Diagonalized JT*J matrix: J[7,13](DSO) -2.940 1.135 -2.888 iso= -1.564 J[7,13](PSO) 2.824 -0.948 2.791 iso= 1.556 J[7,13](FC) 6.606 6.606 6.606 iso= 6.606 J[7,13](SD) -0.026 -0.031 0.014 iso= -0.014 J[7,13](SD/FC) -0.013 -0.187 0.200 iso= -0.000 --------------- --------------- --------------- --------------- J[7,13](Total) 6.451 6.574 6.723 iso= 6.583 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3484 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8897 0.7067 2.1304 0.2518 -2.0352 0.2087 -0.5538 -0.0303 -1.9598 Paramagnetic contribution to J (Hz): -0.7388 -0.6698 -2.0885 -0.2257 1.9352 -0.2018 0.6201 0.0487 1.8685 Fermi-contact contribution to J (Hz): 3.7637 0.0000 0.0000 0.0000 3.7637 0.0000 0.0000 0.0000 3.7637 Spin-dipolar contribution to J (Hz): -0.0238 0.0084 0.0064 -0.0034 -0.0219 -0.0007 -0.0198 -0.0008 0.0050 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0855 0.0618 -0.0492 0.0618 -0.0119 -0.0506 -0.0492 -0.0506 0.0973 Total spin-spin coupling tensor J (Hz): 3.8052 0.1072 -0.0009 0.0845 3.6299 -0.0444 -0.0027 -0.0330 3.7746 Diagonalized JT*J matrix: J[7,14](DSO) -2.009 -1.330 0.234 iso= -1.035 J[7,14](PSO) 1.922 1.285 -0.142 iso= 1.022 J[7,14](FC) 3.764 3.764 3.764 iso= 3.764 J[7,14](SD) -0.022 -0.001 -0.017 iso= -0.014 J[7,14](SD/FC) -0.072 0.059 0.013 iso= -0.000 --------------- --------------- --------------- --------------- J[7,14](Total) 3.581 3.777 3.852 iso= 3.737 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0979 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1341 1.4167 1.6284 2.2542 -1.1417 1.9184 0.0755 0.1662 -2.4432 Paramagnetic contribution to J (Hz): 1.1838 -1.3348 -1.5730 -2.0843 1.1291 -1.8630 -0.0207 -0.1447 2.3513 Fermi-contact contribution to J (Hz): -3.2403 0.0000 0.0000 0.0000 -3.2403 0.0000 0.0000 0.0000 -3.2403 Spin-dipolar contribution to J (Hz): 0.0442 -0.0213 0.0227 0.0044 0.0503 0.0075 -0.0133 0.0171 -0.0119 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5552 -0.7403 0.2123 -0.7403 -0.4670 -0.1547 0.2123 -0.1547 -0.0878 Total spin-spin coupling tensor J (Hz): -2.5913 -0.6797 0.2904 -0.5660 -3.6696 -0.0918 0.2538 -0.1162 -3.4319 Diagonalized JT*J matrix: J[7,15](DSO) -2.327 -2.519 0.127 iso= -1.573 J[7,15](PSO) 2.287 2.416 -0.039 iso= 1.555 J[7,15](FC) -3.240 -3.240 -3.240 iso= -3.240 J[7,15](SD) 0.048 -0.007 0.042 iso= 0.028 J[7,15](SD/FC) 0.996 -0.152 -0.844 iso= 0.000 --------------- --------------- --------------- --------------- J[7,15](Total) -2.236 -3.502 -3.955 iso= -3.231 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4347 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4175 -0.9181 -0.1052 -2.0733 -0.5592 0.4654 6.2624 -2.7325 -0.6119 Paramagnetic contribution to J (Hz): -1.1638 0.4665 0.5356 1.5688 0.4118 -0.7738 -5.7457 2.3681 0.5357 Fermi-contact contribution to J (Hz): 5.3960 0.0000 0.0000 0.0000 5.3960 0.0000 0.0000 0.0000 5.3960 Spin-dipolar contribution to J (Hz): 0.1428 -0.1417 -0.0528 -0.0418 0.0775 -0.0889 0.0354 0.0122 0.1911 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2756 -0.0682 0.3479 -0.0682 -0.2222 -0.0238 0.3479 -0.0238 -0.0535 Total spin-spin coupling tensor J (Hz): 6.0681 -0.6615 0.7255 -0.6145 5.1040 -0.4210 0.8999 -0.3760 5.4574 Diagonalized JT*J matrix: J[8,9](DSO) -1.396 -2.706 4.348 iso= 0.082 J[8,9](PSO) 0.948 2.290 -3.455 iso= -0.072 J[8,9](FC) 5.396 5.396 5.396 iso= 5.396 J[8,9](SD) 0.019 0.184 0.208 iso= 0.137 J[8,9](SD/FC) -0.182 -0.259 0.441 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 4.786 4.905 6.939 iso= 5.543 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5991 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9866 0.2582 -0.4232 -6.0916 2.0880 1.3525 0.2934 0.1478 -2.0813 Paramagnetic contribution to J (Hz): 1.8484 -0.7515 0.4377 5.5509 -1.6045 -1.4087 -0.2392 -0.1880 1.6700 Fermi-contact contribution to J (Hz): 1.3399 0.0000 0.0000 0.0000 1.3399 0.0000 0.0000 0.0000 1.3399 Spin-dipolar contribution to J (Hz): 0.0856 0.0323 0.0411 -0.0542 0.0803 -0.0041 -0.0572 -0.0808 -0.0435 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1593 -0.0491 -0.1144 -0.0491 0.0849 0.3069 -0.1144 0.3069 0.0743 Total spin-spin coupling tensor J (Hz): 1.1281 -0.5101 -0.0588 -0.6439 1.9887 0.2467 -0.1174 0.1859 0.9594 Diagonalized JT*J matrix: J[8,10](DSO) -3.563 -2.091 3.674 iso= -0.660 J[8,10](PSO) 3.131 1.738 -2.955 iso= 0.638 J[8,10](FC) 1.340 1.340 1.340 iso= 1.340 J[8,10](SD) 0.081 -0.034 0.075 iso= 0.041 J[8,10](SD/FC) -0.153 -0.030 0.183 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 0.836 0.923 2.317 iso= 1.359 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8219 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2502 -0.7513 -1.0016 -1.9411 -2.4954 0.6945 -2.8054 1.0215 -2.0136 Paramagnetic contribution to J (Hz): 0.4388 0.5915 0.8446 1.7759 2.4178 -0.6117 2.6788 -0.9524 1.9108 Fermi-contact contribution to J (Hz): -0.1257 0.0000 0.0000 0.0000 -0.1257 0.0000 0.0000 0.0000 -0.1257 Spin-dipolar contribution to J (Hz): -0.0146 0.0441 0.0109 0.0003 -0.0003 0.0034 0.0148 -0.0094 0.0016 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0826 0.1990 0.1225 0.1990 0.1274 -0.0437 0.1225 -0.0437 -0.0448 Total spin-spin coupling tensor J (Hz): -0.0343 0.0833 -0.0236 0.0342 -0.0762 0.0425 0.0107 0.0161 -0.2717 Diagonalized JT*J matrix: J[8,11](DSO) -1.816 -0.663 -2.280 iso= -1.586 J[8,11](PSO) 1.825 0.788 2.155 iso= 1.589 J[8,11](FC) -0.126 -0.126 -0.126 iso= -0.126 J[8,11](SD) 0.006 -0.022 0.002 iso= -0.004 J[8,11](SD/FC) 0.114 -0.086 -0.028 iso= 0.000 --------------- --------------- --------------- --------------- J[8,11](Total) 0.003 -0.109 -0.276 iso= -0.127 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3467 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1383 -1.0337 -0.4951 -2.5580 -2.0239 0.4216 0.7016 -0.2225 -2.8715 Paramagnetic contribution to J (Hz): 0.3061 0.8715 0.5213 2.4015 1.9985 -0.4160 -0.6910 0.2308 2.7774 Fermi-contact contribution to J (Hz): 1.4405 0.0000 0.0000 0.0000 1.4405 0.0000 0.0000 0.0000 1.4405 Spin-dipolar contribution to J (Hz): 0.0125 0.0298 -0.0090 -0.0157 0.0235 0.0091 0.0067 -0.0142 0.0193 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1716 0.1830 0.0613 0.1830 -0.0133 0.1524 0.0613 0.1524 0.1850 Total spin-spin coupling tensor J (Hz): 1.4492 0.0505 0.0786 0.0108 1.4252 0.1670 0.0787 0.1465 1.5507 Diagonalized JT*J matrix: J[8,12](DSO) -2.825 0.616 -2.825 iso= -1.678 J[8,12](PSO) 2.732 -0.388 2.738 iso= 1.694 J[8,12](FC) 1.441 1.441 1.441 iso= 1.441 J[8,12](SD) 0.026 0.010 0.019 iso= 0.018 J[8,12](SD/FC) -0.057 -0.255 0.312 iso= 0.000 --------------- --------------- --------------- --------------- J[8,12](Total) 1.316 1.424 1.686 iso= 1.475 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3508 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9167 -0.2521 -0.4692 0.1881 -2.0980 0.0460 2.2216 -0.0396 -1.9315 Paramagnetic contribution to J (Hz): -0.7643 0.2633 0.5387 -0.1952 1.9907 -0.0551 -2.1722 0.0408 1.8461 Fermi-contact contribution to J (Hz): 3.7588 0.0000 0.0000 0.0000 3.7588 0.0000 0.0000 0.0000 3.7588 Spin-dipolar contribution to J (Hz): -0.0234 -0.0034 -0.0200 -0.0060 -0.0192 0.0078 0.0085 0.0093 0.0018 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0793 -0.0793 -0.0283 -0.0793 0.0226 0.0727 -0.0283 0.0727 0.0566 Total spin-spin coupling tensor J (Hz): 3.8086 -0.0715 0.0212 -0.0923 3.6550 0.0714 0.0295 0.0832 3.7318 Diagonalized JT*J matrix: J[8,13](DSO) -2.012 -1.338 0.237 iso= -1.038 J[8,13](PSO) 1.925 1.292 -0.145 iso= 1.024 J[8,13](FC) 3.759 3.759 3.759 iso= 3.759 J[8,13](SD) -0.022 -0.001 -0.017 iso= -0.014 J[8,13](SD/FC) -0.072 0.061 0.011 iso= -0.000 --------------- --------------- --------------- --------------- J[8,13](Total) 3.577 3.774 3.845 iso= 3.732 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9193 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5382 -0.1622 -0.6872 0.1214 -2.9069 0.0181 -0.7375 0.0528 -2.5779 Paramagnetic contribution to J (Hz): -0.4006 0.1755 0.6739 -0.1258 2.8198 -0.0128 0.7274 -0.0539 2.5050 Fermi-contact contribution to J (Hz): 0.8089 0.0000 0.0000 0.0000 0.8089 0.0000 0.0000 0.0000 0.8089 Spin-dipolar contribution to J (Hz): -0.0254 -0.0073 0.0057 0.0082 -0.0145 0.0031 0.0030 0.0064 0.0123 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2146 -0.0072 -0.0078 -0.0072 0.0018 0.0359 -0.0078 0.0359 0.2127 Total spin-spin coupling tensor J (Hz): 0.7065 -0.0012 -0.0153 -0.0034 0.7091 0.0443 -0.0149 0.0413 0.9611 Diagonalized JT*J matrix: J[8,14](DSO) -2.910 0.446 -2.483 iso= -1.649 J[8,14](PSO) 2.822 -0.310 2.412 iso= 1.641 J[8,14](FC) 0.809 0.809 0.809 iso= 0.809 J[8,14](SD) -0.015 -0.025 0.012 iso= -0.009 J[8,14](SD/FC) -0.004 -0.214 0.218 iso= -0.000 --------------- --------------- --------------- --------------- J[8,14](Total) 0.702 0.706 0.969 iso= 0.792 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2005 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1057 0.6375 -0.7853 2.9377 -2.0664 -0.6394 -0.1490 0.0188 -2.6075 Paramagnetic contribution to J (Hz): 0.2140 -0.5137 0.7805 -2.7861 2.0239 0.6373 0.1158 -0.0601 2.5142 Fermi-contact contribution to J (Hz): -1.7049 0.0000 0.0000 0.0000 -1.7049 0.0000 0.0000 0.0000 -1.7049 Spin-dipolar contribution to J (Hz): 0.0023 0.0185 -0.0009 -0.0023 0.0355 -0.0278 0.0109 -0.0284 -0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2340 -0.4764 0.1146 -0.4764 -0.2862 -0.0344 0.1146 -0.0344 0.0523 Total spin-spin coupling tensor J (Hz): -1.3602 -0.3341 0.1088 -0.3271 -1.9982 -0.0643 0.0923 -0.1042 -1.7461 Diagonalized JT*J matrix: J[8,15](DSO) -1.893 -2.242 -0.645 iso= -1.593 J[8,15](PSO) 1.870 2.169 0.713 iso= 1.584 J[8,15](FC) -1.705 -1.705 -1.705 iso= -1.705 J[8,15](SD) 0.008 -0.002 0.032 iso= 0.013 J[8,15](SD/FC) 0.529 0.009 -0.538 iso= 0.000 --------------- --------------- --------------- --------------- J[8,15](Total) -1.191 -1.771 -2.142 iso= -1.702 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.9028 2.2293 5.9486 1.3823 -0.7892 12.2991 0.9007 2.6699 0.0164 Paramagnetic contribution to J (Hz): 3.9919 -1.2564 -5.1707 -0.4580 1.4939 -10.4113 -0.4787 -1.4687 1.0903 Fermi-contact contribution to J (Hz): -13.4096 0.0000 0.0000 0.0000 -13.4096 0.0000 0.0000 0.0000 -13.4096 Spin-dipolar contribution to J (Hz): -0.0488 0.4675 0.1015 0.3942 0.5314 0.3539 -0.3483 -0.4875 0.7585 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.7692 -2.6272 0.8118 -2.6272 -0.7175 0.4934 0.8118 0.4934 -2.0514 Total spin-spin coupling tensor J (Hz): -11.6000 -1.1868 1.6912 -1.3088 -12.8910 2.7351 0.8856 1.2071 -13.5958 Diagonalized JT*J matrix: J[9,10](DSO) -5.531 8.150 -8.294 iso= -1.892 J[9,10](PSO) 4.176 -5.374 7.774 iso= 2.192 J[9,10](FC) -13.410 -13.410 -13.410 iso= -13.410 J[9,10](SD) -0.283 0.646 0.879 iso= 0.414 J[9,10](SD/FC) 4.214 -1.292 -2.922 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) -10.833 -11.281 -15.973 iso= -12.696 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0861 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.4267 -0.1884 -2.7858 -0.6846 -4.9618 1.5020 -2.6752 0.5472 1.4757 Paramagnetic contribution to J (Hz): 4.3779 0.1285 2.3189 0.6048 4.6470 -1.4128 2.2109 -0.4354 -1.1249 Fermi-contact contribution to J (Hz): 14.6130 0.0000 0.0000 0.0000 14.6130 0.0000 0.0000 0.0000 14.6130 Spin-dipolar contribution to J (Hz): -0.0010 0.0043 0.0505 0.0090 0.0545 -0.0109 0.0492 -0.0077 -0.0076 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7995 0.0508 0.4960 0.0508 0.3358 0.0367 0.4960 0.0367 0.4637 Total spin-spin coupling tensor J (Hz): 13.7637 -0.0047 0.0795 -0.0200 14.6885 0.1150 0.0809 0.1408 15.4198 Diagonalized JT*J matrix: J[9,11](DSO) -4.160 -5.121 1.368 iso= -2.638 J[9,11](PSO) 4.156 4.791 -1.047 iso= 2.633 J[9,11](FC) 14.613 14.613 14.613 iso= 14.613 J[9,11](SD) -0.006 0.056 -0.004 iso= 0.015 J[9,11](SD/FC) -0.843 0.328 0.515 iso= -0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 13.759 14.667 15.445 iso= 14.624 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5392 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9938 -1.2925 -4.9810 -2.9434 -0.7661 3.9414 0.3457 0.1378 -1.3638 Paramagnetic contribution to J (Hz): -0.5992 0.9156 4.5148 2.4997 0.5610 -3.7325 -0.7535 0.0595 1.1747 Fermi-contact contribution to J (Hz): 2.8975 0.0000 0.0000 0.0000 2.8975 0.0000 0.0000 0.0000 2.8975 Spin-dipolar contribution to J (Hz): 0.1200 -0.0863 -0.0333 -0.0224 0.0052 0.0429 -0.0308 -0.1025 0.1065 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2172 -0.1696 -0.0557 -0.1696 0.2594 0.2177 -0.0557 0.2177 -0.0423 Total spin-spin coupling tensor J (Hz): 3.1949 -0.6327 -0.5552 -0.6356 2.9569 0.4694 -0.4943 0.3125 2.7727 Diagonalized JT*J matrix: J[9,12](DSO) -2.252 -2.986 4.102 iso= -0.379 J[9,12](PSO) 1.856 2.600 -3.319 iso= 0.379 J[9,12](FC) 2.897 2.897 2.897 iso= 2.897 J[9,12](SD) 0.027 0.076 0.128 iso= 0.077 J[9,12](SD/FC) -0.125 -0.121 0.246 iso= -0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 2.404 2.466 4.054 iso= 2.975 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7336 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9760 0.8993 -3.0176 0.9194 0.8831 -1.3083 2.2366 1.1323 -0.7057 Paramagnetic contribution to J (Hz): -2.5733 -0.5514 2.9092 -0.5960 -1.0372 1.2526 -2.2602 -1.1475 0.4024 Fermi-contact contribution to J (Hz): -0.3502 0.0000 0.0000 0.0000 -0.3502 0.0000 0.0000 0.0000 -0.3502 Spin-dipolar contribution to J (Hz): 0.0556 0.0331 0.0430 0.0214 -0.0015 0.0122 -0.0387 -0.0267 0.0452 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3907 0.1875 -0.0556 0.1875 -0.0576 -0.0270 -0.0556 -0.0270 -0.3330 Total spin-spin coupling tensor J (Hz): 0.4990 0.5685 -0.1210 0.5322 -0.5634 -0.0704 -0.1179 -0.0688 -0.9414 Diagonalized JT*J matrix: J[9,13](DSO) 3.159 0.709 -0.715 iso= 1.051 J[9,13](PSO) -2.693 -0.919 0.404 iso= -1.069 J[9,13](FC) -0.350 -0.350 -0.350 iso= -0.350 J[9,13](SD) 0.060 -0.004 0.043 iso= 0.033 J[9,13](SD/FC) 0.426 -0.090 -0.336 iso= 0.000 --------------- --------------- --------------- --------------- J[9,13](Total) 0.603 -0.654 -0.954 iso= -0.335 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3739 1.0652 -3.2517 0.5233 -2.8928 -0.8779 -1.1824 -0.4412 -1.4941 Paramagnetic contribution to J (Hz): 0.5462 -0.9342 3.0797 -0.4071 2.7786 0.8064 0.9843 0.3545 1.4443 Fermi-contact contribution to J (Hz): -0.1422 0.0000 0.0000 0.0000 -0.1422 0.0000 0.0000 0.0000 -0.1422 Spin-dipolar contribution to J (Hz): -0.0125 0.0038 0.0137 -0.0391 -0.0002 0.0105 0.0252 -0.0022 -0.0012 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0623 -0.1602 0.1840 -0.1602 0.1194 -0.0053 0.1840 -0.0053 -0.0570 Total spin-spin coupling tensor J (Hz): -0.0447 -0.0254 0.0256 -0.0831 -0.1371 -0.0662 0.0111 -0.0942 -0.2502 Diagonalized JT*J matrix: J[9,14](DSO) -2.800 0.711 -2.672 iso= -1.587 J[9,14](PSO) 2.687 -0.441 2.523 iso= 1.590 J[9,14](FC) -0.142 -0.142 -0.142 iso= -0.142 J[9,14](SD) 0.015 -0.033 0.004 iso= -0.005 J[9,14](SD/FC) 0.228 -0.224 -0.004 iso= 0.000 --------------- --------------- --------------- --------------- J[9,14](Total) -0.011 -0.129 -0.291 iso= -0.144 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1128 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6930 1.0374 -1.4131 1.3311 -0.2758 -2.6086 -0.2281 -0.1991 -1.5326 Paramagnetic contribution to J (Hz): 1.6144 -0.9218 1.3571 -1.2284 0.3229 2.5186 0.1927 0.1570 1.4540 Fermi-contact contribution to J (Hz): 0.1353 0.0000 0.0000 0.0000 0.1353 0.0000 0.0000 0.0000 0.1353 Spin-dipolar contribution to J (Hz): -0.0192 -0.0394 0.0095 0.0323 -0.0324 0.0057 -0.0244 0.0213 -0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0052 -0.0870 0.0550 -0.0870 -0.0365 0.0446 0.0550 0.0446 0.0312 Total spin-spin coupling tensor J (Hz): 0.0426 -0.0108 0.0084 0.0481 0.1134 -0.0398 -0.0048 0.0237 0.0841 Diagonalized JT*J matrix: J[9,15](DSO) -2.360 -2.358 1.216 iso= -1.167 J[9,15](PSO) 2.220 2.251 -1.080 iso= 1.130 J[9,15](FC) 0.135 0.135 0.135 iso= 0.135 J[9,15](SD) -0.021 0.001 -0.035 iso= -0.018 J[9,15](SD/FC) 0.067 0.054 -0.121 iso= -0.000 --------------- --------------- --------------- --------------- J[9,15](Total) 0.041 0.083 0.116 iso= 0.080 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5397 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7956 3.0204 -0.6435 -0.2359 -1.9388 0.0773 -4.9261 -3.9967 0.0035 Paramagnetic contribution to J (Hz): -0.4402 -2.6971 0.1192 0.4771 1.6399 -0.2576 4.3688 3.8021 -0.0595 Fermi-contact contribution to J (Hz): 2.9067 0.0000 0.0000 0.0000 2.9067 0.0000 0.0000 0.0000 2.9067 Spin-dipolar contribution to J (Hz): 0.1144 0.0154 -0.0448 0.0770 0.0394 0.1232 -0.0580 -0.0208 0.0785 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2328 0.1204 -0.0901 0.1204 0.1073 -0.2693 -0.0901 -0.2693 0.1257 Total spin-spin coupling tensor J (Hz): 3.1437 0.4591 -0.6592 0.4385 2.7544 -0.3265 -0.7054 -0.4847 3.0550 Diagonalized JT*J matrix: J[10,11](DSO) -2.239 -2.984 4.084 iso= -0.380 J[10,11](PSO) 1.841 2.602 -3.303 iso= 0.380 J[10,11](FC) 2.907 2.907 2.907 iso= 2.907 J[10,11](SD) 0.024 0.079 0.129 iso= 0.077 J[10,11](SD/FC) -0.119 -0.128 0.246 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 2.414 2.477 4.062 iso= 2.984 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5032 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7873 3.7674 0.2384 -3.0984 -3.2024 0.1690 1.3757 0.5157 -1.3565 Paramagnetic contribution to J (Hz): -2.9289 -3.6821 -0.2250 3.0938 2.7607 -0.1478 -1.3462 -0.5349 0.9160 Fermi-contact contribution to J (Hz): 3.8570 0.0000 0.0000 0.0000 3.8570 0.0000 0.0000 0.0000 3.8570 Spin-dipolar contribution to J (Hz): 0.1653 0.0192 -0.0226 -0.0251 0.1445 -0.1068 -0.0201 0.0508 -0.0144 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1726 0.0575 0.2780 0.0575 -0.1879 0.0437 0.2780 0.0437 0.0155 Total spin-spin coupling tensor J (Hz): 5.0533 0.1620 0.2687 0.0279 3.3718 -0.0419 0.2874 0.0752 3.4177 Diagonalized JT*J matrix: J[10,12](DSO) -3.267 -1.435 3.930 iso= -0.257 J[10,12](PSO) 2.824 1.023 -3.099 iso= 0.249 J[10,12](FC) 3.857 3.857 3.857 iso= 3.857 J[10,12](SD) 0.149 -0.006 0.153 iso= 0.098 J[10,12](SD/FC) -0.197 -0.067 0.264 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 3.366 3.372 5.104 iso= 3.948 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8979 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6533 2.5000 0.2214 1.1447 -1.2743 0.1696 1.8650 1.9114 -2.3068 Paramagnetic contribution to J (Hz): 0.7552 -2.3058 -0.1207 -0.9528 1.2713 -0.0791 -1.8036 -1.8664 2.1771 Fermi-contact contribution to J (Hz): -0.5568 0.0000 0.0000 0.0000 -0.5568 0.0000 0.0000 0.0000 -0.5568 Spin-dipolar contribution to J (Hz): -0.0180 0.0105 0.0008 -0.0284 0.0049 -0.0155 0.0068 -0.0161 -0.0023 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0632 -0.1560 -0.0958 -0.1560 0.0750 -0.0540 -0.0958 -0.0540 -0.0119 Total spin-spin coupling tensor J (Hz): -0.5360 0.0487 0.0057 0.0075 -0.4800 0.0210 -0.0276 -0.0252 -0.7006 Diagonalized JT*J matrix: J[10,13](DSO) 0.025 -2.173 -2.086 iso= -1.411 J[10,13](PSO) 0.121 2.109 1.974 iso= 1.401 J[10,13](FC) -0.557 -0.557 -0.557 iso= -0.557 J[10,13](SD) -0.004 -0.009 -0.002 iso= -0.005 J[10,13](SD/FC) -0.053 0.083 -0.030 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.468 -0.547 -0.701 iso= -0.572 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3468 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3449 2.7413 -0.1894 0.9187 -1.9773 -0.0351 -0.7905 -0.7317 -2.7115 Paramagnetic contribution to J (Hz): 0.4942 -2.5797 0.1480 -0.7467 1.9582 0.0034 0.7618 0.7035 2.6295 Fermi-contact contribution to J (Hz): 1.4149 0.0000 0.0000 0.0000 1.4149 0.0000 0.0000 0.0000 1.4149 Spin-dipolar contribution to J (Hz): 0.0132 0.0164 0.0007 -0.0316 0.0239 0.0128 0.0017 -0.0110 0.0181 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1522 -0.1583 0.1244 -0.1583 -0.1035 -0.0508 0.1244 -0.0508 0.2557 Total spin-spin coupling tensor J (Hz): 1.4252 0.0196 0.0836 -0.0179 1.3162 -0.0697 0.0974 -0.0900 1.6068 Diagonalized JT*J matrix: J[10,14](DSO) -2.837 0.628 -2.825 iso= -1.678 J[10,14](PSO) 2.743 -0.399 2.738 iso= 1.694 J[10,14](FC) 1.415 1.415 1.415 iso= 1.415 J[10,14](SD) 0.026 0.010 0.019 iso= 0.018 J[10,14](SD/FC) -0.056 -0.256 0.312 iso= -0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 1.291 1.397 1.660 iso= 1.449 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7797 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7645 -0.1539 6.9992 -1.0777 -5.3719 -10.0941 1.4282 -0.7642 4.4617 Paramagnetic contribution to J (Hz): 3.9496 -0.5541 -5.8445 0.2940 5.0898 8.7237 -0.6630 0.0592 -2.4639 Fermi-contact contribution to J (Hz): -13.4294 0.0000 0.0000 0.0000 -13.4294 0.0000 0.0000 0.0000 -13.4294 Spin-dipolar contribution to J (Hz): 0.0035 -0.4370 0.2709 -0.5230 0.5453 -0.2846 -0.2243 0.5392 0.6946 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.4474 2.9418 -0.0714 2.9418 -0.8531 -0.8320 -0.0714 -0.8320 -1.5932 Total spin-spin coupling tensor J (Hz): -11.7934 1.7968 1.3543 1.6350 -14.0193 -2.4871 0.4695 -0.9978 -12.3302 Diagonalized JT*J matrix: J[11,12](DSO) -5.527 8.148 -8.296 iso= -1.892 J[11,12](PSO) 4.173 -5.373 7.775 iso= 2.192 J[11,12](FC) -13.429 -13.429 -13.429 iso= -13.429 J[11,12](SD) -0.283 0.647 0.879 iso= 0.414 J[11,12](SD/FC) 4.207 -1.277 -2.929 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -10.859 -11.284 -15.999 iso= -12.714 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0853 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.4429 1.4673 2.6530 0.1991 -3.8416 2.4717 1.1076 3.1714 0.6391 Paramagnetic contribution to J (Hz): 4.2389 -1.2645 -2.4041 0.0039 3.8134 -2.0346 -0.8231 -2.7674 -0.4381 Fermi-contact contribution to J (Hz): 12.2934 0.0000 0.0000 0.0000 12.2934 0.0000 0.0000 0.0000 12.2934 Spin-dipolar contribution to J (Hz): 0.0285 -0.0250 -0.0341 -0.0400 -0.0040 -0.0240 -0.0067 -0.0482 -0.0040 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0240 -0.3947 -0.0774 -0.3947 -0.5721 -0.2728 -0.0774 -0.2728 0.5953 Total spin-spin coupling tensor J (Hz): 12.0939 -0.2170 0.1375 -0.2318 11.6891 0.1403 0.2004 0.0829 13.0857 Diagonalized JT*J matrix: J[11,13](DSO) -4.011 -5.014 1.379 iso= -2.548 J[11,13](PSO) 3.997 4.678 -1.061 iso= 2.538 J[11,13](FC) 12.293 12.293 12.293 iso= 12.293 J[11,13](SD) -0.014 0.048 -0.014 iso= 0.007 J[11,13](SD/FC) -0.697 0.176 0.520 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 11.570 12.181 13.118 iso= 12.290 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4341 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1922 4.0463 5.0775 0.9160 0.4100 2.7562 -0.3824 -0.7839 -1.3474 Paramagnetic contribution to J (Hz): -1.0012 -3.3915 -4.7756 -0.3386 -0.2747 -2.4288 0.6230 1.0509 1.0513 Fermi-contact contribution to J (Hz): 5.4711 0.0000 0.0000 0.0000 5.4711 0.0000 0.0000 0.0000 5.4711 Spin-dipolar contribution to J (Hz): 0.1329 0.0522 0.0189 0.1189 0.1228 0.0146 -0.1005 0.1092 0.1561 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2614 0.2071 0.2999 0.2071 -0.1713 0.0888 0.2999 0.0888 -0.0908 Total spin-spin coupling tensor J (Hz): 6.0564 0.9141 0.6207 0.9034 5.5579 0.4308 0.4401 0.4651 5.2402 Diagonalized JT*J matrix: J[11,14](DSO) -1.377 -2.723 4.355 iso= 0.085 J[11,14](PSO) 0.928 2.308 -3.461 iso= -0.075 J[11,14](FC) 5.471 5.471 5.471 iso= 5.471 J[11,14](SD) 0.019 0.184 0.208 iso= 0.137 J[11,14](SD/FC) -0.186 -0.261 0.446 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 4.856 4.979 7.020 iso= 5.618 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8390 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6564 1.1338 0.5635 -0.0682 0.9343 2.7691 -0.0364 0.0527 -2.1844 Paramagnetic contribution to J (Hz): 2.5127 -1.0445 -0.5653 0.0730 -0.7485 -2.6943 0.0234 0.0316 2.0542 Fermi-contact contribution to J (Hz): -0.5068 0.0000 0.0000 0.0000 -0.5068 0.0000 0.0000 0.0000 -0.5068 Spin-dipolar contribution to J (Hz): -0.0435 0.0226 -0.0238 -0.0010 -0.0563 0.0063 -0.0106 -0.0224 0.0012 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2332 -0.0386 -0.0174 -0.0386 -0.1683 -0.0998 -0.0174 -0.0998 -0.0647 Total spin-spin coupling tensor J (Hz): -0.4607 0.0733 -0.0430 -0.0348 -0.5456 -0.0187 -0.0409 -0.0379 -0.7005 Diagonalized JT*J matrix: J[11,15](DSO) -2.513 0.204 -1.597 iso= -1.302 J[11,15](PSO) 2.396 -0.075 1.498 iso= 1.273 J[11,15](FC) -0.507 -0.507 -0.507 iso= -0.507 J[11,15](SD) -0.032 -0.058 -0.008 iso= -0.033 J[11,15](SD/FC) 0.208 -0.111 -0.097 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.448 -0.547 -0.711 iso= -0.569 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4441 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7721 2.7796 -0.2985 -1.0359 2.8923 -0.3727 -0.5698 5.6704 -1.0630 Paramagnetic contribution to J (Hz): 1.3992 -2.4861 0.4212 1.2228 -2.2015 0.7485 0.6979 -5.2170 0.7922 Fermi-contact contribution to J (Hz): 6.0246 0.0000 0.0000 0.0000 6.0246 0.0000 0.0000 0.0000 6.0246 Spin-dipolar contribution to J (Hz): 0.0635 -0.0078 0.1566 0.0558 0.2039 -0.0333 0.0163 0.0294 0.1369 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2267 -0.0578 -0.0823 -0.0578 0.2774 0.3228 -0.0823 0.3228 -0.0497 Total spin-spin coupling tensor J (Hz): 5.4884 0.2279 0.1969 0.1849 7.1966 0.6653 0.0621 0.8056 5.8411 Diagonalized JT*J matrix: J[12,13](DSO) -1.333 -2.875 4.265 iso= 0.019 J[12,13](PSO) 0.894 2.475 -3.379 iso= -0.003 J[12,13](FC) 6.025 6.025 6.025 iso= 6.025 J[12,13](SD) 0.014 0.187 0.203 iso= 0.135 J[12,13](SD/FC) -0.156 -0.276 0.434 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 5.443 5.536 7.547 iso= 6.175 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5999 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2987 5.6364 -1.6206 -0.5857 1.4748 -1.3593 -0.1686 -2.5467 -1.1640 Paramagnetic contribution to J (Hz): 2.1046 -5.1441 1.5083 1.0203 -1.0033 1.1034 0.0333 2.3050 0.8205 Fermi-contact contribution to J (Hz): 1.3347 0.0000 0.0000 0.0000 1.3347 0.0000 0.0000 0.0000 1.3347 Spin-dipolar contribution to J (Hz): 0.0838 0.0318 -0.0749 -0.0173 0.0931 0.0299 0.0502 -0.0397 -0.0566 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1624 0.0018 -0.1061 0.0018 -0.1037 -0.2522 -0.1061 -0.2522 0.2659 Total spin-spin coupling tensor J (Hz): 1.0621 0.5260 -0.2932 0.4191 1.7957 -0.4782 -0.1912 -0.5337 1.2004 Diagonalized JT*J matrix: J[12,14](DSO) -3.562 -2.094 3.669 iso= -0.663 J[12,14](PSO) 3.131 1.743 -2.952 iso= 0.641 J[12,14](FC) 1.335 1.335 1.335 iso= 1.335 J[12,14](SD) 0.080 -0.034 0.074 iso= 0.040 J[12,14](SD/FC) -0.153 -0.032 0.184 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.831 0.917 2.310 iso= 1.353 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3912 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2024 0.7614 -0.1557 -1.0933 0.7938 -0.8240 0.0586 -0.3045 -2.7247 Paramagnetic contribution to J (Hz): 3.0863 -0.7582 0.1484 1.0689 -0.5669 0.7852 -0.0644 0.2701 2.6460 Fermi-contact contribution to J (Hz): 1.2390 0.0000 0.0000 0.0000 1.2390 0.0000 0.0000 0.0000 1.2390 Spin-dipolar contribution to J (Hz): -0.0010 0.0245 -0.0161 -0.0207 -0.0171 -0.0057 0.0052 0.0084 0.0139 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0905 -0.0259 -0.0694 -0.0259 -0.3483 0.0563 -0.0694 0.0563 0.2578 Total spin-spin coupling tensor J (Hz): 1.2124 0.0018 -0.0927 -0.0710 1.1005 0.0118 -0.0700 0.0303 1.4320 Diagonalized JT*J matrix: J[12,15](DSO) 0.434 -2.767 -2.800 iso= -1.711 J[12,15](PSO) -0.236 2.683 2.718 iso= 1.722 J[12,15](FC) 1.239 1.239 1.239 iso= 1.239 J[12,15](SD) -0.015 -0.005 0.016 iso= -0.001 J[12,15](SD/FC) -0.331 0.043 0.289 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 1.091 1.193 1.462 iso= 1.248 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7651 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0372 -0.3399 -11.1155 -0.0627 -5.4215 -0.4555 -0.1920 0.2970 6.0284 Paramagnetic contribution to J (Hz): 5.9278 0.3870 9.6065 0.1233 4.0445 0.4537 -0.6347 -0.2474 -3.6778 Fermi-contact contribution to J (Hz): -19.2726 0.0000 0.0000 0.0000 -19.2726 0.0000 0.0000 0.0000 -19.2726 Spin-dipolar contribution to J (Hz): 0.8596 0.0669 -0.3733 0.1020 -0.2767 0.0110 0.5014 0.0532 0.7273 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.5241 -0.3849 -0.4542 -0.3849 4.0909 -0.1159 -0.4542 -0.1159 -1.5686 Total spin-spin coupling tensor J (Hz): -21.0466 -0.2708 -2.3365 -0.2223 -16.8354 -0.1066 -0.7795 -0.0130 -17.7633 Diagonalized JT*J matrix: J[13,14](DSO) -5.256 8.104 -8.279 iso= -1.810 J[13,14](PSO) 3.922 -5.336 7.708 iso= 2.098 J[13,14](FC) -19.273 -19.273 -19.273 iso= -19.273 J[13,14](SD) -0.273 0.691 0.892 iso= 0.437 J[13,14](SD/FC) 4.061 -1.335 -2.728 iso= -0.001 --------------- --------------- --------------- --------------- J[13,14](Total) -16.818 -17.147 -21.679 iso= -18.548 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6633 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7642 0.6746 -0.3330 -2.9355 0.6615 -5.7253 0.5972 -0.6941 -0.4651 Paramagnetic contribution to J (Hz): 2.5019 -0.8740 0.5006 2.6749 -0.2689 5.2478 -0.4661 0.1839 0.3787 Fermi-contact contribution to J (Hz): 2.1525 0.0000 0.0000 0.0000 2.1525 0.0000 0.0000 0.0000 2.1525 Spin-dipolar contribution to J (Hz): 0.0118 0.0391 0.0105 -0.0737 0.0772 -0.0750 0.1386 0.0847 0.0233 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4094 0.5688 -0.3933 0.5688 0.2113 -0.1029 -0.3933 -0.1029 0.1983 Total spin-spin coupling tensor J (Hz): 1.4927 0.4085 -0.2152 0.2345 2.8337 -0.6554 -0.1236 -0.5284 2.2878 Diagonalized JT*J matrix: J[13,15](DSO) -2.179 -3.103 2.714 iso= -0.856 J[13,15](PSO) 2.042 2.708 -2.138 iso= 0.871 J[13,15](FC) 2.153 2.153 2.153 iso= 2.153 J[13,15](SD) 0.027 0.049 0.036 iso= 0.037 J[13,15](SD/FC) -0.624 0.104 0.521 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 1.418 1.911 3.285 iso= 2.205 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5042 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3401 0.3075 -0.3914 -6.3391 1.8744 2.0258 0.2959 -0.0111 -1.3052 Paramagnetic contribution to J (Hz): 1.2911 -0.8503 0.3456 5.7486 -1.3135 -1.9825 -0.3000 0.0728 0.8737 Fermi-contact contribution to J (Hz): 5.6393 0.0000 0.0000 0.0000 5.6393 0.0000 0.0000 0.0000 5.6393 Spin-dipolar contribution to J (Hz): 0.2134 0.0516 0.0056 -0.0950 0.1937 0.0109 -0.1035 -0.0856 0.0235 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5246 0.1189 -0.0197 0.1189 0.4348 0.3439 -0.0197 0.3439 0.0897 Total spin-spin coupling tensor J (Hz): 5.2791 -0.3724 -0.0598 -0.5666 6.8286 0.3980 -0.1273 0.3200 5.3210 Diagonalized JT*J matrix: J[14,15](DSO) -2.766 -1.439 3.435 iso= -0.257 J[14,15](PSO) 2.455 1.048 -2.652 iso= 0.284 J[14,15](FC) 5.639 5.639 5.639 iso= 5.639 J[14,15](SD) 0.206 0.036 0.189 iso= 0.144 J[14,15](SD/FC) -0.386 -0.042 0.429 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 5.148 5.241 7.040 iso= 5.810 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 6 H 7 H 8 H 9 H 10 H 11 H 6 H 0.000 2.196 5.820 -0.567 1.244 0.083 7 H 2.196 0.000 -18.502 12.299 6.222 -0.336 8 H 5.820 -18.502 0.000 5.543 1.359 -0.127 9 H -0.567 12.299 5.543 0.000 -12.696 14.624 10 H 1.244 6.222 1.359 -12.696 0.000 2.984 11 H 0.083 -0.336 -0.127 14.624 2.984 0.000 12 H 0.000 -0.564 1.475 2.975 3.948 -12.714 13 H -3.233 6.583 3.732 -0.335 -0.572 12.290 14 H -1.703 3.737 0.792 -0.144 1.449 5.618 15 H 10.363 -3.231 -1.702 0.080 0.000 -0.569 12 H 13 H 14 H 15 H 6 H 0.000 -3.233 -1.703 10.363 7 H -0.564 6.583 3.737 -3.231 8 H 1.475 3.732 0.792 -1.702 9 H 2.975 -0.335 -0.144 0.080 10 H 3.948 -0.572 1.449 0.000 11 H -12.714 12.290 5.618 -0.569 12 H 0.000 6.175 1.353 1.248 13 H 6.175 0.000 -18.548 2.205 14 H 1.353 -18.548 0.000 5.810 15 H 1.248 2.205 5.810 0.000 NMR spin-spin coupling calculation done in 3.3 sec Maximum memory used throughout the entire PROP-calculation: 106.3 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 100.922 sec (= 1.682 min) Startup calculation ... 3.802 sec (= 0.063 min) 3.8 % SCF iterations ... 46.944 sec (= 0.782 min) 46.5 % Property integrals ... 3.961 sec (= 0.066 min) 3.9 % SCF Response ... 41.903 sec (= 0.698 min) 41.5 % Property calculations ... 4.312 sec (= 0.072 min) 4.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 41 seconds 784 msec