From 81742972abc15459015c6ddc5cc529da3356d6c8 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:36:41 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,3}" hochladen --- Butadien/p_{0,3}/orca.inp | 5 + Butadien/p_{0,3}/orca.nmrspec | 11 + Butadien/p_{0,3}/orca_nmr.inp | 5 + Butadien/p_{0,3}/orca_sscc.inp | 9 + Butadien/p_{0,3}/orca_sscc.out | 6265 ++++++++++++++++++++++++++++++++ 5 files changed, 6295 insertions(+) create mode 100644 Butadien/p_{0,3}/orca.inp create mode 100644 Butadien/p_{0,3}/orca.nmrspec create mode 100644 Butadien/p_{0,3}/orca_nmr.inp create mode 100644 Butadien/p_{0,3}/orca_sscc.inp create mode 100644 Butadien/p_{0,3}/orca_sscc.out diff --git a/Butadien/p_{0,3}/orca.inp b/Butadien/p_{0,3}/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/p_{0,3}/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Butadien/p_{0,3}/orca.nmrspec b/Butadien/p_{0,3}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,3}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,3}/orca_nmr.inp b/Butadien/p_{0,3}/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/p_{0,3}/orca_nmr.inp @@ -0,0 +1,5 @@ +!TPSS pcSseg-3 autoaux tightscf NMR + +%PAL NPROCS 10 END + +*xyzfile 0 1 orca_opt.xyz diff --git a/Butadien/p_{0,3}/orca_sscc.inp b/Butadien/p_{0,3}/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/p_{0,3}/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Butadien/p_{0,3}/orca_sscc.out b/Butadien/p_{0,3}/orca_sscc.out new file mode 100644 index 0000000..07aca99 --- /dev/null +++ b/Butadien/p_{0,3}/orca_sscc.out @@ -0,0 +1,6265 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:29:50 2026 + * Host name: algochem-pc1 + * Process ID: 21023 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.101141 -0.524119 -0.011337 + C 1.718989 -0.896159 0.450258 + C 0.628647 0.148166 0.220579 + C -0.763909 -0.290049 0.716077 + C -1.253879 -1.513613 -0.017114 + C -1.640415 -2.664574 0.560055 + C -1.784377 0.884051 0.625665 + C -2.060651 1.376570 -0.766937 + C -1.731802 2.592548 -1.237789 + C 3.466893 0.615865 -0.624733 + H 3.878534 -1.286474 0.182970 + H 1.766113 -1.155133 1.534535 + H 1.427657 -1.854910 -0.038170 + H 0.565067 0.398259 -0.861166 + H 0.905516 1.096472 0.731536 + H -0.682465 -0.553310 1.794800 + H -1.287465 -1.432857 -1.120273 + H -1.996508 -3.520320 -0.034856 + H -1.614587 -2.792903 1.655820 + H -2.736057 0.540774 1.087960 + H -1.405261 1.723919 1.246840 + H -2.574222 0.669564 -1.444463 + H -1.963631 2.895291 -2.271054 + H -1.222123 3.335604 -0.600713 + H 4.511336 0.788452 -0.927201 + H 2.747464 1.418883 -0.851288 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021424 + 1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864 + 2 C 6.0000 0 12.011 1.187971 0.279993 0.416834 + 3 C 6.0000 0 12.011 -1.443579 -0.548113 1.353189 + 4 C 6.0000 0 12.011 -2.369488 -2.860314 -0.032341 + 5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351 + 6 C 6.0000 0 12.011 -3.371984 1.670614 1.182336 + 7 C 6.0000 0 12.011 -3.894066 2.601340 -1.449301 + 8 C 6.0000 0 12.011 -3.272631 4.899206 -2.339082 + 9 C 6.0000 0 12.011 6.551478 1.163816 -1.180574 + 10 H 1.0000 0 1.008 7.329367 -2.431084 0.345763 + 11 H 1.0000 0 1.008 3.337470 -2.182885 2.899851 + 12 H 1.0000 0 1.008 2.697881 -3.505272 -0.072131 + 13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368 + 14 H 1.0000 0 1.008 1.711177 2.072032 1.382403 + 15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391680 + 16 H 1.0000 0 1.008 -2.432956 -2.707707 -2.117009 + 17 H 1.0000 0 1.008 -3.772853 -6.652441 -0.065868 + 18 H 1.0000 0 1.008 -3.051127 -5.277822 3.129046 + 19 H 1.0000 0 1.008 -5.170398 1.021915 2.055946 + 20 H 1.0000 0 1.008 -2.655558 3.257735 2.356186 + 21 H 1.0000 0 1.008 -4.864575 1.265293 -2.729639 + 22 H 1.0000 0 1.008 -3.710725 5.471307 -4.291670 + 23 H 1.0000 0 1.008 -2.309478 6.303378 -1.135183 + 24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156 + 25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503937451069 0.00000000 0.00000000 + C 2 1 0 1.527158415368 116.15663914 0.00000000 + C 3 2 1 1.541675344346 113.71539253 180.08367689 + C 4 3 2 1.508226940973 111.57981308 297.84312768 + C 5 4 3 1.344338260029 125.39857444 124.37855845 + C 4 3 2 1.558216954974 111.02189536 172.48925418 + C 7 4 3 1.502745027888 114.90552039 63.63284876 + C 8 7 4 1.344784654578 125.16029588 246.22171789 + C 1 2 3 1.345211023809 126.83157141 358.61859188 + H 1 2 3 1.106019996529 114.93087719 178.83873884 + H 2 1 3 1.115770951755 108.47335875 236.10999533 + H 2 1 3 1.114737514130 108.57003949 124.02022477 + H 3 2 1 1.112097644128 109.93132735 57.61879684 + H 3 2 1 1.112213005070 109.64758233 301.91676048 + H 4 3 2 1.113365523979 108.21222771 56.07809590 + H 5 4 3 1.106620680366 115.80214506 304.46853223 + H 6 5 4 1.101373024495 121.75396361 179.50691886 + H 6 5 4 1.103556230126 121.27404790 359.52228636 + H 7 4 3 1.112317665127 107.67781223 185.55008790 + H 7 4 3 1.111290051924 108.27673996 300.94815494 + H 8 7 4 1.105736920227 116.33736823 66.13337029 + H 9 8 7 1.101378486041 121.70554940 180.08755626 + H 9 8 7 1.103526498075 121.30946450 359.65898487 + H 10 1 2 1.100969728849 121.06754011 180.26226531 + H 10 1 2 1.101700123623 122.26993641 0.17852650 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842029905069 0.00000000 0.00000000 + C 2 1 0 2.885911168159 116.15663914 0.00000000 + C 3 2 1 2.913344188233 113.71539253 180.08367689 + C 4 3 2 2.850135866241 111.57981308 297.84312768 + C 5 4 3 2.540431142807 125.39857444 124.37855845 + C 4 3 2 2.944603302133 111.02189536 172.48925418 + C 7 4 3 2.839776551819 114.90552039 63.63284876 + C 8 7 4 2.541274706253 125.16029588 246.22171789 + C 1 2 3 2.542080427330 126.83157141 358.61859188 + H 1 2 3 2.090074892081 114.93087719 178.83873884 + H 2 1 3 2.108501527002 108.47335875 236.10999533 + H 2 1 3 2.106548612914 108.57003949 124.02022477 + H 3 2 1 2.101559981580 109.93132735 57.61879684 + H 3 2 1 2.101777982167 109.64758233 301.91676048 + H 4 3 2 2.103955927271 108.21222771 56.07809590 + H 5 4 3 2.091210020025 115.80214506 304.46853223 + H 6 5 4 2.081293387585 121.75396361 179.50691886 + H 6 5 4 2.085419048321 121.27404790 359.52228636 + H 7 4 3 2.101975761013 107.67781223 185.55008790 + H 7 4 3 2.100033853487 108.27673996 300.94815494 + H 8 7 4 2.089539955394 116.33736823 66.13337029 + H 9 8 7 2.081303708411 121.70554940 180.08755626 + H 9 8 7 2.085362862886 121.30946450 359.65898487 + H 10 1 2 2.080531269262 121.06754011 180.26226531 + H 10 1 2 2.081911515354 122.26993641 0.17852650 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 ... 26 +Number of basis functions ... 1538 +Number of shells ... 490 +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 ... 7778 + # of shells in Aux-J ... 1814 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7778 + # of shells in Aux-JK ... 1814 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7778 + # of shells in Aux-C ... 1814 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 490 + => 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 ... 120295 +Shell pairs after pre-screening ... 76606 +Total number of primitive shell pairs ... 225149 +Primitive shell pairs kept ... 111857 + la=0 lb=0: 11879 shell pairs + la=1 lb=0: 18862 shell pairs + la=1 lb=1: 7633 shell pairs + la=2 lb=0: 11322 shell pairs + la=2 lb=1: 9026 shell pairs + la=2 lb=2: 2677 shell pairs + la=3 lb=0: 5143 shell pairs + la=3 lb=1: 4058 shell pairs + la=3 lb=2: 2343 shell pairs + la=3 lb=3: 559 shell pairs + la=4 lb=0: 1222 shell pairs + la=4 lb=1: 990 shell pairs + la=4 lb=2: 584 shell pairs + la=4 lb=3: 270 shell pairs + la=4 lb=4: 38 shell pairs + +Checking whether 4 symmetric matrices of dimension 1538 fit in memory +:Max Core in MB = 4096.00 + MB in use = 99.28 + MB left = 3996.72 + MB needed = 36.12 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.6 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272790558576 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.149e-06 +Time for diagonalization ... 0.271 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.172 sec +Total time needed ... 0.458 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 ... 116428 +Total number of batches ... 1831 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4478 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 11.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 212.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7778 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 1538 + Nuclear Repulsion ENuc .... 499.2727905586 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 ( 0.8 sec) +Making the grid ... done ( 0.3 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.8 sec) + promolecular density results + # of electrons = 75.992552430 + EX = -55.732100103 + EC = -2.450594696 + EX+EC = -58.182694799 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 1.2 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 3.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 5.0 sec +Maximum memory used throughout the entire GUESS-calculation: 181.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.9640648322758807 0.00e+00 6.62e-04 2.91e-02 1.66e-01 0.700 10.1 + 2 -390.1043141662196376 -1.40e-01 4.97e-04 1.76e-02 7.83e-02 0.700 12.6 + ***Turning on AO-DIIS*** + 3 -390.1547811974728575 -5.05e-02 2.16e-04 5.76e-03 2.47e-02 0.700 10.9 + 4 -390.1835756337848125 -2.88e-02 3.96e-04 8.59e-03 9.78e-03 0.000 6.0 + 5 -390.2484458479094656 -6.49e-02 9.67e-05 3.68e-03 7.24e-03 0.000 6.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -390.2491764921973072 -7.31e-04 3.56e-05 8.89e-04 1.62e-03 6.5 + *** Restarting incremental Fock matrix formation *** + 7 -390.2492342754046604 -5.78e-05 4.80e-05 1.37e-03 3.32e-04 6.1 + 8 -390.2492276185107585 6.66e-06 1.46e-05 5.28e-04 1.05e-03 5.1 + 9 -390.2492406063039425 -1.30e-05 1.66e-05 3.72e-04 3.19e-04 4.7 + 10 -390.2492389639680823 1.64e-06 5.39e-06 1.69e-04 1.40e-04 4.8 + 11 -390.2492424749691509 -3.51e-06 3.36e-06 8.97e-05 4.12e-05 4.6 + 12 -390.2492425314792399 -5.65e-08 1.24e-06 4.96e-05 8.55e-05 4.5 + 13 -390.2492422119051980 3.20e-07 1.89e-06 3.99e-05 1.27e-05 4.4 + 14 -390.2492421919765775 1.99e-08 8.77e-07 2.15e-05 9.14e-06 4.8 + 15 -390.2492425921910808 -4.00e-07 1.44e-06 5.45e-05 3.37e-06 4.6 + 16 -390.2492426451779011 -5.30e-08 8.64e-07 5.00e-05 7.26e-06 4.2 + 17 -390.2492430843999500 -4.39e-07 1.47e-06 6.36e-05 1.27e-06 4.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -390.24924300107875 Eh -10619.22177 eV + +Components: +Nuclear Repulsion : 499.27279055857593 Eh 13585.90333 eV +Electronic Energy : -889.52203355965469 Eh -24205.12510 eV +One Electron Energy: -1514.53930150784345 Eh -41212.70961 eV +Two Electron Energy: 625.01726794818876 Eh 17007.58451 eV + +Virial components: +Potential Energy : -778.18566797369476 Eh -21175.50857 eV +Kinetic Energy : 387.93642497261601 Eh 10556.28679 eV +Virial Ratio : 2.00596184807504 + +DFT components: +N(Alpha) : 38.000137721484 electrons +N(Beta) : 38.000137721484 electrons +N(Total) : 76.000275442968 electrons +E(X) : -57.089888132045 Eh +E(C) : -2.447542558423 Eh +E(XC) : -59.537430690468 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.3922e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.3562e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4717e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6173e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2741e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.6745e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.903204 -269.4799 + 1 2.0000 -9.895130 -269.2602 + 2 2.0000 -9.894807 -269.2514 + 3 2.0000 -9.894702 -269.2485 + 4 2.0000 -9.890973 -269.1471 + 5 2.0000 -9.889834 -269.1161 + 6 2.0000 -9.886339 -269.0210 + 7 2.0000 -9.885012 -268.9848 + 8 2.0000 -9.883278 -268.9377 + 9 2.0000 -9.876370 -268.7497 + 10 2.0000 -0.758949 -20.6521 + 11 2.0000 -0.719935 -19.5904 + 12 2.0000 -0.700057 -19.0495 + 13 2.0000 -0.663917 -18.0661 + 14 2.0000 -0.634071 -17.2539 + 15 2.0000 -0.584949 -15.9173 + 16 2.0000 -0.546479 -14.8705 + 17 2.0000 -0.515409 -14.0250 + 18 2.0000 -0.480871 -13.0852 + 19 2.0000 -0.478818 -13.0293 + 20 2.0000 -0.427679 -11.6377 + 21 2.0000 -0.417926 -11.3724 + 22 2.0000 -0.414750 -11.2859 + 23 2.0000 -0.401432 -10.9235 + 24 2.0000 -0.386079 -10.5057 + 25 2.0000 -0.381935 -10.3930 + 26 2.0000 -0.355243 -9.6667 + 27 2.0000 -0.352617 -9.5952 + 28 2.0000 -0.340777 -9.2730 + 29 2.0000 -0.324390 -8.8271 + 30 2.0000 -0.315696 -8.5905 + 31 2.0000 -0.303115 -8.2482 + 32 2.0000 -0.288879 -7.8608 + 33 2.0000 -0.286763 -7.8032 + 34 2.0000 -0.282153 -7.6778 + 35 2.0000 -0.241601 -6.5743 + 36 2.0000 -0.229363 -6.2413 + 37 2.0000 -0.223243 -6.0748 + 38 0.0000 -0.039278 -1.0688 + 39 0.0000 -0.036372 -0.9897 + 40 0.0000 -0.025167 -0.6848 + 41 0.0000 -0.009317 -0.2535 + 42 0.0000 -0.003849 -0.1047 + 43 0.0000 -0.000847 -0.0231 + 44 0.0000 0.004174 0.1136 + 45 0.0000 0.020389 0.5548 + 46 0.0000 0.024109 0.6560 + 47 0.0000 0.027213 0.7405 + 48 0.0000 0.029991 0.8161 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.076770 + 1 C : -0.201286 + 2 C : -0.183866 + 3 C : 0.027773 + 4 C : -0.153313 + 5 C : -0.239652 + 6 C : -0.157530 + 7 C : -0.125450 + 8 C : -0.225021 + 9 C : -0.258107 + 10 H : 0.087697 + 11 H : 0.086569 + 12 H : 0.121353 + 13 H : 0.118506 + 14 H : 0.099205 + 15 H : 0.121110 + 16 H : 0.086645 + 17 H : 0.099210 + 18 H : 0.087055 + 19 H : 0.106995 + 20 H : 0.093784 + 21 H : 0.091115 + 22 H : 0.103991 + 23 H : 0.088984 + 24 H : 0.110148 + 25 H : 0.090855 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.162105 s : 3.162105 + pz : 0.934361 p : 2.805901 + px : 0.930489 + py : 0.941051 + dz2 : 0.016502 d : 0.100508 + dxz : 0.017191 + dyz : 0.012760 + dx2y2 : 0.018084 + dxy : 0.035972 + f0 : 0.000546 f : 0.007785 + f+1 : 0.000981 + f-1 : 0.001292 + f+2 : 0.000899 + f-2 : 0.001084 + f+3 : 0.001409 + f-3 : 0.001575 + g0 : 0.000031 g : 0.000471 + g+1 : 0.000020 + g-1 : 0.000025 + g+2 : 0.000052 + g-2 : 0.000040 + g+3 : 0.000063 + g-3 : 0.000059 + g+4 : 0.000102 + g-4 : 0.000080 + + 1 C s : 3.311701 s : 3.311701 + pz : 0.972260 p : 2.766484 + px : 0.843700 + py : 0.950523 + dz2 : 0.026286 d : 0.115771 + dxz : 0.018449 + dyz : 0.018557 + dx2y2 : 0.030860 + dxy : 0.021619 + f0 : 0.001069 f : 0.006881 + f+1 : 0.000850 + f-1 : 0.000420 + f+2 : 0.000608 + f-2 : 0.001065 + f+3 : 0.001558 + f-3 : 0.001310 + g0 : 0.000077 g : 0.000448 + g+1 : 0.000042 + g-1 : 0.000069 + g+2 : 0.000015 + g-2 : 0.000030 + g+3 : 0.000038 + g-3 : 0.000033 + g+4 : 0.000068 + g-4 : 0.000077 + + 2 C s : 3.236138 s : 3.236138 + pz : 1.044634 p : 2.816271 + px : 0.823055 + py : 0.948582 + dz2 : 0.029535 d : 0.123812 + dxz : 0.017579 + dyz : 0.021172 + dx2y2 : 0.030671 + dxy : 0.024855 + f0 : 0.001074 f : 0.007204 + f+1 : 0.000919 + f-1 : 0.000460 + f+2 : 0.000701 + f-2 : 0.001111 + f+3 : 0.001528 + f-3 : 0.001411 + g0 : 0.000078 g : 0.000441 + g+1 : 0.000041 + g-1 : 0.000070 + g+2 : 0.000015 + g-2 : 0.000032 + g+3 : 0.000033 + g-3 : 0.000035 + g+4 : 0.000065 + g-4 : 0.000072 + + 3 C s : 3.108248 s : 3.108248 + pz : 0.950055 p : 2.693708 + px : 0.890419 + py : 0.853234 + dz2 : 0.037390 d : 0.160694 + dxz : 0.022019 + dyz : 0.025609 + dx2y2 : 0.037052 + dxy : 0.038624 + f0 : 0.001139 f : 0.009118 + f+1 : 0.000960 + f-1 : 0.001182 + f+2 : 0.000834 + f-2 : 0.001255 + f+3 : 0.001693 + f-3 : 0.002054 + g0 : 0.000073 g : 0.000459 + g+1 : 0.000038 + g-1 : 0.000066 + g+2 : 0.000025 + g-2 : 0.000039 + g+3 : 0.000042 + g-3 : 0.000036 + g+4 : 0.000071 + g-4 : 0.000068 + + 4 C s : 3.197640 s : 3.197640 + pz : 0.978886 p : 2.837125 + px : 0.934993 + py : 0.923247 + dz2 : 0.035438 d : 0.110114 + dxz : 0.006388 + dyz : 0.021435 + dx2y2 : 0.022242 + dxy : 0.024611 + f0 : 0.000958 f : 0.007961 + f+1 : 0.000362 + f-1 : 0.002167 + f+2 : 0.000917 + f-2 : 0.000954 + f+3 : 0.001190 + f-3 : 0.001413 + g0 : 0.000115 g : 0.000473 + g+1 : 0.000020 + g-1 : 0.000073 + g+2 : 0.000031 + g-2 : 0.000023 + g+3 : 0.000071 + g-3 : 0.000069 + g+4 : 0.000048 + g-4 : 0.000023 + + 5 C s : 3.258047 s : 3.258047 + pz : 0.994340 p : 2.916331 + px : 0.963171 + py : 0.958820 + dz2 : 0.018495 d : 0.059410 + dxz : 0.003547 + dyz : 0.016030 + dx2y2 : 0.010389 + dxy : 0.010949 + f0 : 0.000956 f : 0.005424 + f+1 : 0.000168 + f-1 : 0.001151 + f+2 : 0.000677 + f-2 : 0.000669 + f+3 : 0.000870 + f-3 : 0.000933 + g0 : 0.000114 g : 0.000439 + g+1 : 0.000017 + g-1 : 0.000074 + g+2 : 0.000029 + g-2 : 0.000021 + g+3 : 0.000074 + g-3 : 0.000058 + g+4 : 0.000031 + g-4 : 0.000020 + + 6 C s : 3.241800 s : 3.241800 + pz : 0.917919 p : 2.798850 + px : 0.948372 + py : 0.932559 + dz2 : 0.016132 d : 0.109642 + dxz : 0.024750 + dyz : 0.030106 + dx2y2 : 0.018812 + dxy : 0.019841 + f0 : 0.001366 f : 0.006797 + f+1 : 0.000856 + f-1 : 0.000832 + f+2 : 0.000644 + f-2 : 0.001292 + f+3 : 0.000785 + f-3 : 0.001022 + g0 : 0.000066 g : 0.000441 + g+1 : 0.000052 + g-1 : 0.000065 + g+2 : 0.000024 + g-2 : 0.000056 + g+3 : 0.000045 + g-3 : 0.000033 + g+4 : 0.000042 + g-4 : 0.000059 + + 7 C s : 3.196459 s : 3.196459 + pz : 0.919602 p : 2.811034 + px : 0.961403 + py : 0.930029 + dz2 : 0.020744 d : 0.109658 + dxz : 0.016813 + dyz : 0.038738 + dx2y2 : 0.014405 + dxy : 0.018958 + f0 : 0.001193 f : 0.007825 + f+1 : 0.001036 + f-1 : 0.001719 + f+2 : 0.000920 + f-2 : 0.001070 + f+3 : 0.000983 + f-3 : 0.000905 + g0 : 0.000076 g : 0.000474 + g+1 : 0.000029 + g-1 : 0.000085 + g+2 : 0.000041 + g-2 : 0.000057 + g+3 : 0.000068 + g-3 : 0.000042 + g+4 : 0.000046 + g-4 : 0.000028 + + 8 C s : 3.235362 s : 3.235362 + pz : 1.002216 p : 2.923245 + px : 0.972807 + py : 0.948222 + dz2 : 0.013516 d : 0.060546 + dxz : 0.004971 + dyz : 0.021179 + dx2y2 : 0.008068 + dxy : 0.012813 + f0 : 0.000565 f : 0.005429 + f+1 : 0.000409 + f-1 : 0.001131 + f+2 : 0.000602 + f-2 : 0.000863 + f+3 : 0.000992 + f-3 : 0.000867 + g0 : 0.000066 g : 0.000439 + g+1 : 0.000025 + g-1 : 0.000087 + g+2 : 0.000032 + g-2 : 0.000041 + g+3 : 0.000070 + g-3 : 0.000042 + g+4 : 0.000046 + g-4 : 0.000028 + + 9 C s : 3.236076 s : 3.236076 + pz : 0.981483 p : 2.956692 + px : 1.012251 + py : 0.962959 + dz2 : 0.008414 d : 0.059449 + dxz : 0.007152 + dyz : 0.008869 + dx2y2 : 0.015783 + dxy : 0.019231 + f0 : 0.000486 f : 0.005449 + f+1 : 0.000441 + f-1 : 0.001262 + f+2 : 0.000670 + f-2 : 0.000694 + f+3 : 0.001003 + f-3 : 0.000894 + g0 : 0.000018 g : 0.000440 + g+1 : 0.000022 + g-1 : 0.000025 + g+2 : 0.000045 + g-2 : 0.000031 + g+3 : 0.000073 + g-3 : 0.000048 + g+4 : 0.000104 + g-4 : 0.000073 + + 10 H s : 0.865664 s : 0.865664 + pz : 0.015938 p : 0.042887 + px : 0.013599 + py : 0.013351 + dz2 : 0.000361 d : 0.003723 + dxz : 0.000629 + dyz : 0.000756 + dx2y2 : 0.001483 + dxy : 0.000494 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000001 + f-2 : 0.000007 + f+3 : 0.000006 + f-3 : 0.000006 + + 11 H s : 0.865600 s : 0.865600 + pz : 0.013594 p : 0.043520 + px : 0.015223 + py : 0.014703 + dz2 : 0.000791 d : 0.004273 + dxz : 0.001628 + dyz : 0.001469 + dx2y2 : 0.000132 + dxy : 0.000252 + f0 : 0.000009 f : 0.000039 + f+1 : 0.000012 + f-1 : 0.000012 + f+2 : 0.000001 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.830030 s : 0.830030 + pz : 0.015341 p : 0.044268 + px : 0.016009 + py : 0.012918 + dz2 : 0.001029 d : 0.004311 + dxz : 0.000346 + dyz : 0.000846 + dx2y2 : 0.000853 + dxy : 0.001236 + f0 : 0.000001 f : 0.000038 + f+1 : 0.000002 + f-1 : 0.000013 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000006 + f-3 : 0.000007 + + 13 H s : 0.833864 s : 0.833864 + pz : 0.013656 p : 0.043466 + px : 0.016176 + py : 0.013634 + dz2 : 0.000856 d : 0.004129 + dxz : 0.001475 + dyz : 0.001346 + dx2y2 : 0.000137 + dxy : 0.000314 + f0 : 0.000009 f : 0.000036 + f+1 : 0.000012 + f-1 : 0.000010 + f+2 : 0.000001 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.851731 s : 0.851731 + pz : 0.014629 p : 0.044815 + px : 0.017363 + py : 0.012822 + dz2 : 0.001036 d : 0.004212 + dxz : 0.000411 + dyz : 0.000758 + dx2y2 : 0.000712 + dxy : 0.001295 + f0 : 0.000001 f : 0.000037 + f+1 : 0.000002 + f-1 : 0.000013 + f+2 : 0.000003 + f-2 : 0.000005 + f+3 : 0.000006 + f-3 : 0.000006 + + 15 H s : 0.829667 s : 0.829667 + pz : 0.015090 p : 0.044792 + px : 0.014916 + py : 0.014787 + dz2 : 0.000809 d : 0.004394 + dxz : 0.001628 + dyz : 0.001398 + dx2y2 : 0.000214 + dxy : 0.000345 + f0 : 0.000008 f : 0.000037 + f+1 : 0.000013 + f-1 : 0.000010 + f+2 : 0.000001 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000000 + + 16 H s : 0.865423 s : 0.865423 + pz : 0.016079 p : 0.044191 + px : 0.015959 + py : 0.012153 + dz2 : 0.000655 d : 0.003714 + dxz : 0.001356 + dyz : 0.001491 + dx2y2 : 0.000081 + dxy : 0.000131 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000014 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.852679 s : 0.852679 + pz : 0.012354 p : 0.044314 + px : 0.017577 + py : 0.014383 + dz2 : 0.000951 d : 0.003769 + dxz : 0.000370 + dyz : 0.000685 + dx2y2 : 0.000892 + dxy : 0.000870 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000008 + + 18 H s : 0.864308 s : 0.864308 + pz : 0.015972 p : 0.044848 + px : 0.017237 + py : 0.011639 + dz2 : 0.000771 d : 0.003760 + dxz : 0.001407 + dyz : 0.001433 + dx2y2 : 0.000066 + dxy : 0.000083 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000014 + f-1 : 0.000010 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 19 H s : 0.847028 s : 0.847028 + pz : 0.015320 p : 0.041773 + px : 0.011873 + py : 0.014580 + dz2 : 0.000898 d : 0.004167 + dxz : 0.000782 + dyz : 0.000465 + dx2y2 : 0.000770 + dxy : 0.001251 + f0 : 0.000001 f : 0.000038 + f+1 : 0.000011 + f-1 : 0.000003 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000007 + f-3 : 0.000007 + + 20 H s : 0.860036 s : 0.860036 + pz : 0.013263 p : 0.041782 + px : 0.015466 + py : 0.013052 + dz2 : 0.001296 d : 0.004360 + dxz : 0.000581 + dyz : 0.000563 + dx2y2 : 0.000874 + dxy : 0.001046 + f0 : 0.000003 f : 0.000038 + f+1 : 0.000003 + f-1 : 0.000010 + f+2 : 0.000005 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000007 + + 21 H s : 0.861362 s : 0.861362 + pz : 0.011666 p : 0.043748 + px : 0.017108 + py : 0.014974 + dz2 : 0.001040 d : 0.003747 + dxz : 0.000497 + dyz : 0.000570 + dx2y2 : 0.000927 + dxy : 0.000713 + f0 : 0.000003 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000005 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000007 + + 22 H s : 0.848695 s : 0.848695 + pz : 0.014538 p : 0.043535 + px : 0.017287 + py : 0.011711 + dz2 : 0.000962 d : 0.003750 + dxz : 0.001230 + dyz : 0.001133 + dx2y2 : 0.000184 + dxy : 0.000241 + f0 : 0.000008 f : 0.000028 + f+1 : 0.000008 + f-1 : 0.000005 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000000 + + 23 H s : 0.862330 s : 0.862330 + pz : 0.014104 p : 0.044891 + px : 0.017355 + py : 0.013432 + dz2 : 0.000985 d : 0.003767 + dxz : 0.000495 + dyz : 0.000606 + dx2y2 : 0.001010 + dxy : 0.000671 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000003 + f-1 : 0.000006 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000008 + + 24 H s : 0.843358 s : 0.843358 + pz : 0.017631 p : 0.042739 + px : 0.012636 + py : 0.012473 + dz2 : 0.000518 d : 0.003726 + dxz : 0.001111 + dyz : 0.000174 + dx2y2 : 0.000622 + dxy : 0.001300 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000008 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000003 + f-3 : 0.000007 + + 25 H s : 0.857804 s : 0.857804 + pz : 0.017240 p : 0.047403 + px : 0.016727 + py : 0.013436 + dz2 : 0.000395 d : 0.003908 + dxz : 0.000591 + dyz : 0.000811 + dx2y2 : 0.001472 + dxy : 0.000639 + f0 : 0.000004 f : 0.000030 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000001 + f-2 : 0.000007 + f+3 : 0.000004 + f-3 : 0.000007 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.078674 + 1 C : 0.120514 + 2 C : 0.134625 + 3 C : -0.036651 + 4 C : 0.076293 + 5 C : 0.256377 + 6 C : 0.134233 + 7 C : 0.071607 + 8 C : 0.250166 + 9 C : 0.238692 + 10 H : -0.088944 + 11 H : -0.057975 + 12 H : -0.060342 + 13 H : -0.058984 + 14 H : -0.056664 + 15 H : -0.053699 + 16 H : -0.079881 + 17 H : -0.110715 + 18 H : -0.106707 + 19 H : -0.058458 + 20 H : -0.059579 + 21 H : -0.087670 + 22 H : -0.111109 + 23 H : -0.108382 + 24 H : -0.112016 + 25 H : -0.113404 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.615288 s : 2.615288 + pz : 0.820351 p : 2.720374 + px : 0.928766 + py : 0.971257 + dz2 : 0.075741 d : 0.536577 + dxz : 0.088204 + dyz : 0.067409 + dx2y2 : 0.118638 + dxy : 0.186587 + f0 : 0.002958 f : 0.046620 + f+1 : 0.004814 + f-1 : 0.004045 + f+2 : 0.007058 + f-2 : 0.006913 + f+3 : 0.009567 + f-3 : 0.011265 + g0 : 0.000418 g : 0.002466 + g+1 : 0.000192 + g-1 : 0.000141 + g+2 : 0.000216 + g-2 : 0.000194 + g+3 : 0.000354 + g-3 : 0.000410 + g+4 : 0.000396 + g-4 : 0.000145 + + 1 C s : 2.539517 s : 2.539517 + pz : 0.920136 p : 2.733910 + px : 0.908621 + py : 0.905152 + dz2 : 0.112225 d : 0.552018 + dxz : 0.090346 + dyz : 0.078354 + dx2y2 : 0.144741 + dxy : 0.126352 + f0 : 0.007050 f : 0.052542 + f+1 : 0.006807 + f-1 : 0.003550 + f+2 : 0.006590 + f-2 : 0.008357 + f+3 : 0.010459 + f-3 : 0.009729 + g0 : 0.000120 g : 0.001499 + g+1 : 0.000099 + g-1 : 0.000115 + g+2 : 0.000163 + g-2 : 0.000135 + g+3 : 0.000167 + g-3 : 0.000167 + g+4 : 0.000220 + g-4 : 0.000313 + + 2 C s : 2.531490 s : 2.531490 + pz : 0.928036 p : 2.725068 + px : 0.887861 + py : 0.909170 + dz2 : 0.117821 d : 0.554909 + dxz : 0.087103 + dyz : 0.084951 + dx2y2 : 0.135246 + dxy : 0.129788 + f0 : 0.006811 f : 0.052491 + f+1 : 0.007293 + f-1 : 0.003466 + f+2 : 0.006644 + f-2 : 0.008375 + f+3 : 0.010283 + f-3 : 0.009620 + g0 : 0.000123 g : 0.001417 + g+1 : 0.000088 + g-1 : 0.000103 + g+2 : 0.000137 + g-2 : 0.000145 + g+3 : 0.000154 + g-3 : 0.000155 + g+4 : 0.000210 + g-4 : 0.000300 + + 3 C s : 2.542769 s : 2.542769 + pz : 0.925569 p : 2.729160 + px : 0.895226 + py : 0.908366 + dz2 : 0.153602 d : 0.695203 + dxz : 0.096550 + dyz : 0.115935 + dx2y2 : 0.158566 + dxy : 0.170551 + f0 : 0.007516 f : 0.067555 + f+1 : 0.007604 + f-1 : 0.008864 + f+2 : 0.008075 + f-2 : 0.009546 + f+3 : 0.012136 + f-3 : 0.013815 + g0 : 0.000185 g : 0.001964 + g+1 : 0.000103 + g-1 : 0.000179 + g+2 : 0.000240 + g-2 : 0.000175 + g+3 : 0.000220 + g-3 : 0.000225 + g+4 : 0.000324 + g-4 : 0.000313 + + 4 C s : 2.605813 s : 2.605813 + pz : 0.956987 p : 2.726498 + px : 0.790687 + py : 0.978824 + dz2 : 0.159614 d : 0.540698 + dxz : 0.032828 + dyz : 0.134721 + dx2y2 : 0.103590 + dxy : 0.109944 + f0 : 0.004968 f : 0.048244 + f+1 : 0.002496 + f-1 : 0.015493 + f+2 : 0.006879 + f-2 : 0.006606 + f+3 : 0.006038 + f-3 : 0.005763 + g0 : 0.000313 g : 0.002455 + g+1 : 0.000038 + g-1 : 0.000166 + g+2 : 0.000299 + g-2 : 0.000220 + g+3 : 0.000381 + g-3 : 0.000293 + g+4 : 0.000486 + g-4 : 0.000258 + + 5 C s : 2.622849 s : 2.622849 + pz : 0.962521 p : 2.752128 + px : 0.813280 + py : 0.976328 + dz2 : 0.103938 d : 0.335812 + dxz : 0.020404 + dyz : 0.110463 + dx2y2 : 0.050915 + dxy : 0.050091 + f0 : 0.004172 f : 0.031073 + f+1 : 0.001467 + f-1 : 0.009398 + f+2 : 0.004667 + f-2 : 0.004118 + f+3 : 0.004180 + f-3 : 0.003071 + g0 : 0.000253 g : 0.001762 + g+1 : 0.000024 + g-1 : 0.000098 + g+2 : 0.000239 + g-2 : 0.000156 + g+3 : 0.000295 + g-3 : 0.000147 + g+4 : 0.000319 + g-4 : 0.000232 + + 6 C s : 2.540612 s : 2.540612 + pz : 0.915131 p : 2.729952 + px : 0.911309 + py : 0.903512 + dz2 : 0.105141 d : 0.541917 + dxz : 0.108882 + dyz : 0.137130 + dx2y2 : 0.094835 + dxy : 0.095928 + f0 : 0.009739 f : 0.051880 + f+1 : 0.006721 + f-1 : 0.006971 + f+2 : 0.006655 + f-2 : 0.008589 + f+3 : 0.006141 + f-3 : 0.007063 + g0 : 0.000215 g : 0.001406 + g+1 : 0.000194 + g-1 : 0.000176 + g+2 : 0.000178 + g-2 : 0.000154 + g+3 : 0.000134 + g-3 : 0.000070 + g+4 : 0.000068 + g-4 : 0.000216 + + 7 C s : 2.610810 s : 2.610810 + pz : 0.924747 p : 2.729182 + px : 0.811515 + py : 0.992921 + dz2 : 0.117810 d : 0.538200 + dxz : 0.087139 + dyz : 0.182478 + dx2y2 : 0.060119 + dxy : 0.090655 + f0 : 0.007839 f : 0.047758 + f+1 : 0.006527 + f-1 : 0.012610 + f+2 : 0.006926 + f-2 : 0.005002 + f+3 : 0.005210 + f-3 : 0.003644 + g0 : 0.000343 g : 0.002443 + g+1 : 0.000194 + g-1 : 0.000253 + g+2 : 0.000361 + g-2 : 0.000267 + g+3 : 0.000335 + g-3 : 0.000136 + g+4 : 0.000317 + g-4 : 0.000236 + + 8 C s : 2.624062 s : 2.624062 + pz : 0.952150 p : 2.755895 + px : 0.827231 + py : 0.976514 + dz2 : 0.076675 d : 0.337037 + dxz : 0.021703 + dyz : 0.121918 + dx2y2 : 0.049413 + dxy : 0.067328 + f0 : 0.003676 f : 0.031077 + f+1 : 0.001825 + f-1 : 0.008505 + f+2 : 0.005192 + f-2 : 0.003467 + f+3 : 0.005181 + f-3 : 0.003233 + g0 : 0.000173 g : 0.001762 + g+1 : 0.000075 + g-1 : 0.000130 + g+2 : 0.000249 + g-2 : 0.000132 + g+3 : 0.000298 + g-3 : 0.000147 + g+4 : 0.000324 + g-4 : 0.000233 + + 9 C s : 2.620940 s : 2.620940 + pz : 0.846688 p : 2.769207 + px : 0.956817 + py : 0.965702 + dz2 : 0.033291 d : 0.338303 + dxz : 0.039964 + dyz : 0.052250 + dx2y2 : 0.097622 + dxy : 0.115176 + f0 : 0.002263 f : 0.031094 + f+1 : 0.001109 + f-1 : 0.003957 + f+2 : 0.004881 + f-2 : 0.005329 + f+3 : 0.006884 + f-3 : 0.006671 + g0 : 0.000318 g : 0.001765 + g+1 : 0.000148 + g-1 : 0.000148 + g+2 : 0.000113 + g-2 : 0.000094 + g+3 : 0.000329 + g-3 : 0.000300 + g+4 : 0.000250 + g-4 : 0.000064 + + 10 H s : 0.798479 s : 0.798479 + pz : 0.061658 p : 0.229873 + px : 0.083954 + py : 0.084261 + dz2 : 0.005737 d : 0.058984 + dxz : 0.008952 + dyz : 0.010065 + dx2y2 : 0.021151 + dxy : 0.013080 + f0 : 0.000157 f : 0.001608 + f+1 : 0.000140 + f-1 : 0.000135 + f+2 : 0.000045 + f-2 : 0.000315 + f+3 : 0.000396 + f-3 : 0.000419 + + 11 H s : 0.760647 s : 0.760647 + pz : 0.111056 p : 0.233207 + px : 0.056942 + py : 0.065209 + dz2 : 0.017136 d : 0.062480 + dxz : 0.020562 + dyz : 0.021724 + dx2y2 : 0.000874 + dxy : 0.002185 + f0 : 0.000448 f : 0.001640 + f+1 : 0.000486 + f-1 : 0.000530 + f+2 : 0.000053 + f-2 : 0.000116 + f+3 : 0.000005 + f-3 : 0.000001 + + 12 H s : 0.756540 s : 0.756540 + pz : 0.074007 p : 0.239440 + px : 0.066195 + py : 0.099238 + dz2 : 0.013623 d : 0.062718 + dxz : 0.004309 + dyz : 0.013943 + dx2y2 : 0.013839 + dxy : 0.017004 + f0 : 0.000094 f : 0.001644 + f+1 : 0.000054 + f-1 : 0.000464 + f+2 : 0.000220 + f-2 : 0.000200 + f+3 : 0.000295 + f-3 : 0.000316 + + 13 H s : 0.758861 s : 0.758861 + pz : 0.113520 p : 0.235838 + px : 0.058279 + py : 0.064039 + dz2 : 0.017636 d : 0.062628 + dxz : 0.020458 + dyz : 0.021586 + dx2y2 : 0.000756 + dxy : 0.002192 + f0 : 0.000454 f : 0.001658 + f+1 : 0.000494 + f-1 : 0.000537 + f+2 : 0.000050 + f-2 : 0.000117 + f+3 : 0.000005 + f-3 : 0.000002 + + 14 H s : 0.761473 s : 0.761473 + pz : 0.073496 p : 0.230791 + px : 0.058709 + py : 0.098585 + dz2 : 0.013921 d : 0.062741 + dxz : 0.004673 + dyz : 0.013849 + dx2y2 : 0.013187 + dxy : 0.017110 + f0 : 0.000101 f : 0.001660 + f+1 : 0.000050 + f-1 : 0.000474 + f+2 : 0.000224 + f-2 : 0.000214 + f+3 : 0.000299 + f-3 : 0.000299 + + 15 H s : 0.758993 s : 0.758993 + pz : 0.113561 p : 0.228655 + px : 0.056055 + py : 0.059038 + dz2 : 0.018982 d : 0.064350 + dxz : 0.020673 + dyz : 0.020960 + dx2y2 : 0.001104 + dxy : 0.002630 + f0 : 0.000493 f : 0.001702 + f+1 : 0.000508 + f-1 : 0.000507 + f+2 : 0.000059 + f-2 : 0.000127 + f+3 : 0.000006 + f-3 : 0.000002 + + 16 H s : 0.787096 s : 0.787096 + pz : 0.118005 p : 0.231632 + px : 0.059016 + py : 0.054611 + dz2 : 0.018081 d : 0.059539 + dxz : 0.018696 + dyz : 0.021956 + dx2y2 : 0.000344 + dxy : 0.000462 + f0 : 0.000442 f : 0.001614 + f+1 : 0.000529 + f-1 : 0.000606 + f+2 : 0.000014 + f-2 : 0.000021 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.813700 s : 0.813700 + pz : 0.076375 p : 0.237630 + px : 0.072627 + py : 0.088627 + dz2 : 0.013759 d : 0.057796 + dxz : 0.006281 + dyz : 0.012558 + dx2y2 : 0.012646 + dxy : 0.012553 + f0 : 0.000119 f : 0.001589 + f+1 : 0.000078 + f-1 : 0.000433 + f+2 : 0.000247 + f-2 : 0.000245 + f+3 : 0.000192 + f-3 : 0.000274 + + 18 H s : 0.808160 s : 0.808160 + pz : 0.116527 p : 0.238714 + px : 0.065135 + py : 0.057053 + dz2 : 0.016769 d : 0.058250 + dxz : 0.019067 + dyz : 0.021562 + dx2y2 : 0.000392 + dxy : 0.000460 + f0 : 0.000421 f : 0.001583 + f+1 : 0.000525 + f-1 : 0.000574 + f+2 : 0.000027 + f-2 : 0.000035 + f+3 : 0.000000 + f-3 : 0.000000 + + 19 H s : 0.764472 s : 0.764472 + pz : 0.068746 p : 0.230130 + px : 0.096728 + py : 0.064657 + dz2 : 0.011114 d : 0.062208 + dxz : 0.014924 + dyz : 0.005637 + dx2y2 : 0.014145 + dxy : 0.016388 + f0 : 0.000095 f : 0.001647 + f+1 : 0.000403 + f-1 : 0.000077 + f+2 : 0.000238 + f-2 : 0.000229 + f+3 : 0.000331 + f-3 : 0.000274 + + 20 H s : 0.765832 s : 0.765832 + pz : 0.074673 p : 0.229604 + px : 0.066698 + py : 0.088232 + dz2 : 0.015389 d : 0.062482 + dxz : 0.007309 + dyz : 0.013100 + dx2y2 : 0.013216 + dxy : 0.013468 + f0 : 0.000142 f : 0.001661 + f+1 : 0.000117 + f-1 : 0.000420 + f+2 : 0.000285 + f-2 : 0.000254 + f+3 : 0.000174 + f-3 : 0.000269 + + 21 H s : 0.793704 s : 0.793704 + pz : 0.077668 p : 0.233039 + px : 0.073260 + py : 0.082112 + dz2 : 0.015375 d : 0.059315 + dxz : 0.009265 + dyz : 0.011437 + dx2y2 : 0.012549 + dxy : 0.010689 + f0 : 0.000161 f : 0.001612 + f+1 : 0.000202 + f-1 : 0.000330 + f+2 : 0.000306 + f-2 : 0.000247 + f+3 : 0.000152 + f-3 : 0.000215 + + 22 H s : 0.814045 s : 0.814045 + pz : 0.109108 p : 0.237692 + px : 0.068907 + py : 0.059678 + dz2 : 0.017206 d : 0.057782 + dxz : 0.016850 + dyz : 0.018569 + dx2y2 : 0.002515 + dxy : 0.002643 + f0 : 0.000462 f : 0.001589 + f+1 : 0.000385 + f-1 : 0.000409 + f+2 : 0.000154 + f-2 : 0.000159 + f+3 : 0.000011 + f-3 : 0.000008 + + 23 H s : 0.809684 s : 0.809684 + pz : 0.081006 p : 0.238860 + px : 0.077583 + py : 0.080271 + dz2 : 0.014472 d : 0.058254 + dxz : 0.008350 + dyz : 0.011178 + dx2y2 : 0.013183 + dxy : 0.011071 + f0 : 0.000133 f : 0.001584 + f+1 : 0.000171 + f-1 : 0.000334 + f+2 : 0.000290 + f-2 : 0.000235 + f+3 : 0.000167 + f-3 : 0.000254 + + 24 H s : 0.813055 s : 0.813055 + pz : 0.070492 p : 0.239234 + px : 0.109844 + py : 0.058898 + dz2 : 0.006858 d : 0.058127 + dxz : 0.017001 + dyz : 0.002194 + dx2y2 : 0.012707 + dxy : 0.019368 + f0 : 0.000118 f : 0.001600 + f+1 : 0.000321 + f-1 : 0.000028 + f+2 : 0.000264 + f-2 : 0.000133 + f+3 : 0.000297 + f-3 : 0.000439 + + 25 H s : 0.805456 s : 0.805456 + pz : 0.069769 p : 0.247827 + px : 0.090815 + py : 0.087243 + dz2 : 0.005821 d : 0.058528 + dxz : 0.008297 + dyz : 0.011257 + dx2y2 : 0.020768 + dxy : 0.012385 + f0 : 0.000149 f : 0.001593 + f+1 : 0.000127 + f-1 : 0.000166 + f+2 : 0.000066 + f-2 : 0.000311 + f+3 : 0.000340 + f-3 : 0.000434 + + + + ***************************** + * 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 6.0768 6.0000 -0.0768 3.9054 3.9054 0.0000 + 1 C 6.2013 6.0000 -0.2013 3.8849 3.8849 -0.0000 + 2 C 6.1839 6.0000 -0.1839 3.7775 3.7775 -0.0000 + 3 C 5.9722 6.0000 0.0278 3.7040 3.7040 0.0000 + 4 C 6.1533 6.0000 -0.1533 3.9282 3.9282 -0.0000 + 5 C 6.2397 6.0000 -0.2397 3.9201 3.9201 -0.0000 + 6 C 6.1575 6.0000 -0.1575 3.8625 3.8625 0.0000 + 7 C 6.1254 6.0000 -0.1254 3.9398 3.9398 0.0000 + 8 C 6.2250 6.0000 -0.2250 3.9157 3.9157 -0.0000 + 9 C 6.2581 6.0000 -0.2581 3.9356 3.9356 -0.0000 + 10 H 0.9123 1.0000 0.0877 1.0233 1.0233 0.0000 + 11 H 0.9134 1.0000 0.0866 1.0195 1.0195 -0.0000 + 12 H 0.8786 1.0000 0.1214 1.0053 1.0053 -0.0000 + 13 H 0.8815 1.0000 0.1185 1.0137 1.0137 -0.0000 + 14 H 0.9008 1.0000 0.0992 1.0322 1.0322 0.0000 + 15 H 0.8789 1.0000 0.1211 1.0005 1.0005 0.0000 + 16 H 0.9134 1.0000 0.0866 1.0427 1.0427 -0.0000 + 17 H 0.9008 1.0000 0.0992 1.0279 1.0279 -0.0000 + 18 H 0.9129 1.0000 0.0871 1.0490 1.0490 -0.0000 + 19 H 0.8930 1.0000 0.1070 1.0342 1.0342 -0.0000 + 20 H 0.9062 1.0000 0.0938 1.0190 1.0190 0.0000 + 21 H 0.9089 1.0000 0.0911 1.0248 1.0248 0.0000 + 22 H 0.8960 1.0000 0.1040 1.0223 1.0223 -0.0000 + 23 H 0.9110 1.0000 0.0890 1.0427 1.0427 -0.0000 + 24 H 0.8899 1.0000 0.1101 1.0185 1.0185 -0.0000 + 25 H 0.9091 1.0000 0.0909 1.0392 1.0392 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9978 B( 0-C , 9-C ) : 1.8747 B( 0-C , 10-H ) : 0.9816 +B( 1-C , 2-C ) : 0.9025 B( 1-C , 11-H ) : 0.9695 B( 1-C , 12-H ) : 0.9593 +B( 2-C , 3-C ) : 0.8474 B( 2-C , 13-H ) : 0.9743 B( 2-C , 14-H ) : 0.9741 +B( 3-C , 4-C ) : 0.9881 B( 3-C , 6-C ) : 0.9017 B( 3-C , 15-H ) : 0.9666 +B( 4-C , 5-C ) : 1.8437 B( 4-C , 16-H ) : 0.9972 B( 5-C , 17-H ) : 0.9963 +B( 5-C , 18-H ) : 0.9981 B( 6-C , 7-C ) : 0.9991 B( 6-C , 19-H ) : 0.9694 +B( 6-C , 20-H ) : 0.9776 B( 7-C , 8-C ) : 1.8516 B( 7-C , 21-H ) : 0.9904 +B( 8-C , 22-H ) : 0.9857 B( 8-C , 23-H ) : 0.9940 B( 9-C , 24-H ) : 0.9823 +B( 9-C , 25-H ) : 0.9901 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 49 sec + +Total time .... 109.806 sec +Sum of individual times .... 107.318 sec ( 97.7%) + +SCF preparation .... 0.833 sec ( 0.8%) +Fock matrix formation .... 92.262 sec ( 84.0%) + Startup .... 0.357 sec ( 0.4% of F) + Split-RI-J .... 74.974 sec ( 81.3% of F) + XC integration .... 19.106 sec ( 20.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.289 sec ( 12.0% of XC) + Density eval. .... 6.407 sec ( 33.5% of XC) + XC-Functional eval. .... 0.078 sec ( 0.4% of XC) + XC-Potential eval. .... 8.143 sec ( 42.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.326 sec ( 1.2%) +Total Energy calculation .... 0.526 sec ( 0.5%) +Population analysis .... 0.334 sec ( 0.3%) +Orbital Transformation .... 2.316 sec ( 2.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 6.298 sec ( 5.7%) +SOSCF solution .... 3.423 sec ( 3.1%) +Finished LeanSCF after 109.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 228.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ( 16 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 16 nuclei) +Geometric perturbations ... NO ( 26 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0487, -0.0414, -0.0130) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 5.8 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 5.0 sec) + +Property integrals calculated in 11.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 238.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -390.249243001079 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ... -0.048741 -0.041408 -0.013015 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 78 perturbations) +Nucleus-orbit perturbations ... YES ( 39 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 91 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 39 +Total number of triplet perturbations ... 91 +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 ... 1538 +Dimension of the CPSCF-problem ... 57000 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 39 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.2412e-17 ( 2.6 sec 39/ 39 done) + +CP-SCF equations solved in 2.6 sec +Response densities calculated in 1.7 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1538 +Dimension of the CPSCF-problem ... 57000 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 91 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.9292e-01 ( 34.1 sec 0/ 91 done) + ITERATION 1: ||err||_max = 8.3533e-02 ( 33.1 sec 0/ 91 done) + ITERATION 2: ||err||_max = 2.2544e-02 ( 33.2 sec 0/ 91 done) + ITERATION 3: ||err||_max = 2.1204e-03 ( 33.6 sec 4/ 91 done) + ITERATION 4: ||err||_max = 2.6905e-04 ( 31.8 sec 79/ 91 done) + ITERATION 5: ||err||_max = 2.6352e-05 ( 4.5 sec 91/ 91 done) + +CP-SCF equations solved in 170.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 3499.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ... -0.048741 -0.041408 -0.013015 + +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 ( 16 nuclei, 86 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 : -390.2492430010787530 Eh +Basis : AO + X Y Z +Electronic contribution: -0.800643049 -0.690461780 -0.021964043 +Nuclear contribution : 0.686793192 0.583457362 0.183386578 + ----------------------------------------- +Total Dipole Moment : -0.113849857 -0.107004418 0.161422535 + ----------------------------------------- +Magnitude (a.u.) : 0.224652999 +Magnitude (Debye) : 0.571022545 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.046223 0.027582 0.018839 +Rotational constants in MHz : 1385.716433 826.878722 564.778290 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.090799 -0.170759 0.114306 +x,y,z [Debye]: -0.230793 -0.434034 0.290544 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 86 + ---- + Number of nuclear pairs to calculate DSO terms: 86 + Number of nuclear pairs to calculate PSO terms: 86 + Number of nuclear pairs to calculate FC terms: 86 + Number of nuclear pairs to calculate SD terms: 86 + Number of nuclear pairs to calculate SD/FC terms: 86 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 3.0 sec) +Processing SD/FC nuclear pairs ... done ( 5.9 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5112 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3904 -1.7988 -0.2418 + 1.3454 -1.9888 -0.0319 + -5.8546 2.3287 -0.2536 +Paramagnetic contribution to J (Hz): + -0.8392 1.7183 -0.3329 + -1.3762 1.5919 0.0908 + 5.2678 -2.3238 0.1445 +Fermi-contact contribution to J (Hz): + 3.9131 0.0000 0.0000 + 0.0000 3.9131 0.0000 + 0.0000 0.0000 3.9131 +Spin-dipolar contribution to J (Hz): + 0.1672 -0.0428 0.0143 + -0.0088 0.0421 -0.1778 + -0.0908 -0.0022 0.1331 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0513 -0.5306 -0.0919 + -0.5306 0.1024 0.4749 + -0.0919 0.4749 -0.0512 + +Total spin-spin coupling tensor J (Hz): + 4.5802 -0.6538 -0.6522 + -0.5703 3.6606 0.3559 + -0.7695 0.4776 3.8859 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -1.926 -2.244 3.318 iso= -0.284 + J[10,11](PSO) 1.678 1.816 -2.597 iso= 0.299 + J[10,11](FC) 3.913 3.913 3.913 iso= 3.913 + J[10,11](SD) 0.125 0.070 0.148 iso= 0.114 + J[10,11](SD/FC) -0.460 -0.107 0.566 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 3.330 3.448 5.348 iso= 4.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5256 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1244 -1.8208 0.6533 + 4.8719 -2.7201 0.2923 + 1.7334 -0.0611 -1.2901 +Paramagnetic contribution to J (Hz): + -2.3020 2.0658 -0.5647 + -4.6094 2.3591 -0.3347 + -1.6673 0.0816 0.8804 +Fermi-contact contribution to J (Hz): + 3.7335 0.0000 0.0000 + 0.0000 3.7335 0.0000 + 0.0000 0.0000 3.7335 +Spin-dipolar contribution to J (Hz): + 0.1686 -0.0639 -0.0267 + 0.1043 0.1664 0.0927 + -0.0081 -0.0451 -0.0242 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1840 -0.3755 0.5686 + -0.3755 -0.3473 0.0249 + 0.5686 0.0249 0.1630 + +Total spin-spin coupling tensor J (Hz): + 4.9086 -0.1945 0.6305 + -0.0087 3.1917 0.0752 + 0.6266 0.0004 3.4626 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -1.733 -2.344 3.191 iso= -0.295 + J[10,12](PSO) 1.522 1.912 -2.497 iso= 0.313 + J[10,12](FC) 3.734 3.734 3.734 iso= 3.734 + J[10,12](SD) 0.100 0.080 0.131 iso= 0.104 + J[10,12](SD/FC) -0.488 -0.100 0.588 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 3.135 3.282 5.147 iso= 3.854 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8610 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3526 -1.8346 0.5770 + -1.5459 -1.5756 -0.1306 + 2.3834 -1.1400 -2.0658 +Paramagnetic contribution to J (Hz): + 0.4391 1.6611 -0.4997 + 1.4548 1.5020 0.1430 + -2.3200 1.1286 1.9223 +Fermi-contact contribution to J (Hz): + -0.5873 0.0000 0.0000 + 0.0000 -0.5873 0.0000 + 0.0000 0.0000 -0.5873 +Spin-dipolar contribution to J (Hz): + -0.0660 0.0067 -0.0157 + 0.0042 -0.0246 0.0162 + 0.0118 0.0226 -0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1571 0.1483 -0.0662 + 0.1483 0.1646 0.0982 + -0.0662 0.0982 -0.0073 + +Total spin-spin coupling tensor J (Hz): + -0.7238 -0.0185 -0.0046 + 0.0615 -0.5209 0.1269 + 0.0090 0.1094 -0.7415 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -2.196 -0.720 -1.078 iso= -1.331 + J[10,13](PSO) 2.104 0.787 0.973 iso= 1.288 + J[10,13](FC) -0.587 -0.587 -0.587 iso= -0.587 + J[10,13](SD) -0.007 -0.065 -0.022 iso= -0.031 + J[10,13](SD/FC) 0.219 -0.140 -0.079 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.468 -0.725 -0.793 iso= -0.662 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8494 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0888 -1.4877 0.3207 + -2.9877 -0.5389 0.0355 + -1.1105 0.9059 -2.3912 +Paramagnetic contribution to J (Hz): + 1.1416 1.2917 -0.3108 + 2.8404 0.4770 -0.0458 + 1.0704 -0.8616 2.2738 +Fermi-contact contribution to J (Hz): + -0.5690 0.0000 0.0000 + 0.0000 -0.5690 0.0000 + 0.0000 0.0000 -0.5690 +Spin-dipolar contribution to J (Hz): + -0.0566 0.0214 0.0310 + 0.0050 -0.0365 0.0151 + 0.0123 0.0043 -0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1143 0.1255 0.0360 + 0.1255 -0.0680 -0.1282 + 0.0360 -0.1282 0.1825 + +Total spin-spin coupling tensor J (Hz): + -0.6870 -0.0492 0.0769 + -0.0168 -0.7354 -0.1234 + 0.0082 -0.0796 -0.5078 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -2.127 -0.623 -1.269 iso= -1.340 + J[10,14](PSO) 2.042 0.695 1.156 iso= 1.297 + J[10,14](FC) -0.569 -0.569 -0.569 iso= -0.569 + J[10,14](SD) -0.011 -0.066 -0.021 iso= -0.032 + J[10,14](SD/FC) 0.207 -0.132 -0.074 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) -0.458 -0.695 -0.777 iso= -0.643 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8927 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2880 -0.8776 0.0370 + 0.0846 -1.2285 0.0032 + -1.8377 0.6445 -0.9579 +Paramagnetic contribution to J (Hz): + -0.1716 0.8422 -0.1013 + -0.1052 1.1808 0.0090 + 1.7877 -0.6308 0.9153 +Fermi-contact contribution to J (Hz): + 0.0366 0.0000 0.0000 + 0.0000 0.0366 0.0000 + 0.0000 0.0000 0.0366 +Spin-dipolar contribution to J (Hz): + 0.0016 -0.0068 0.0016 + 0.0150 -0.0025 -0.0028 + 0.0031 0.0096 0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0413 -0.0095 0.0352 + -0.0095 0.0471 0.0361 + 0.0352 0.0361 -0.0058 + +Total spin-spin coupling tensor J (Hz): + 0.1133 -0.0518 -0.0275 + -0.0151 0.0334 0.0454 + -0.0116 0.0594 -0.0079 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.352 -1.127 0.581 iso= -0.633 + J[10,15](PSO) 1.291 1.104 -0.471 iso= 0.642 + J[10,15](FC) 0.037 0.037 0.037 iso= 0.037 + J[10,15](SD) 0.003 0.002 -0.003 iso= 0.001 + J[10,15](SD/FC) -0.001 0.011 -0.010 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) -0.022 0.027 0.134 iso= 0.046 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4368 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2655 4.8964 -1.9533 + -1.5387 2.1434 -1.4204 + 1.0754 -2.7789 -0.4779 +Paramagnetic contribution to J (Hz): + 2.1898 -4.6357 1.9539 + 2.2910 -1.6447 0.7929 + -1.3070 2.2561 0.2775 +Fermi-contact contribution to J (Hz): + 11.4424 0.0000 0.0000 + 0.0000 11.4424 0.0000 + 0.0000 0.0000 11.4424 +Spin-dipolar contribution to J (Hz): + 0.0011 0.4140 -0.2318 + -0.3610 0.1011 -0.0533 + 0.1325 -0.2174 -0.1006 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1948 -0.1339 0.0509 + -0.1339 -0.2129 0.1866 + 0.0509 0.1866 0.0185 + +Total spin-spin coupling tensor J (Hz): + 10.5627 0.5408 -0.1803 + 0.2574 11.8294 -0.4941 + -0.0482 -0.5537 11.1599 + + Diagonalized JT*J matrix: + + J[10,24](DSO) -3.753 -1.562 3.715 iso= -0.533 + J[10,24](PSO) 2.526 1.066 -2.769 iso= 0.274 + J[10,24](FC) 11.442 11.442 11.442 iso= 11.442 + J[10,24](SD) -0.005 -0.175 0.181 iso= 0.001 + J[10,24](SD/FC) 0.235 0.119 -0.353 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,24](Total) 10.445 10.891 12.216 iso= 11.184 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1093 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.5434 -2.4481 1.0257 + -3.3268 -0.1135 -1.6383 + 1.4368 -1.8182 -4.5202 +Paramagnetic contribution to J (Hz): + 3.6834 2.7754 -1.0620 + 3.4639 0.1411 1.4560 + -1.3832 1.5958 4.3148 +Fermi-contact contribution to J (Hz): + 18.6332 0.0000 0.0000 + 0.0000 18.6332 0.0000 + 0.0000 0.0000 18.6332 +Spin-dipolar contribution to J (Hz): + 0.3717 0.0456 -0.1138 + 0.0953 0.2193 -0.1495 + -0.1352 -0.1396 0.0371 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2543 -0.9232 0.4736 + -0.9232 -0.3267 0.5567 + 0.4736 0.5567 0.0728 + +Total spin-spin coupling tensor J (Hz): + 18.3991 -0.5503 0.3235 + -0.6908 18.5533 0.2250 + 0.3920 0.1947 18.5377 + + Diagonalized JT*J matrix: + + J[10,25](DSO) -5.234 -5.077 1.134 iso= -3.059 + J[10,25](PSO) 5.076 4.779 -1.715 iso= 2.713 + J[10,25](FC) 18.633 18.633 18.633 iso= 18.633 + J[10,25](SD) 0.461 -0.057 0.224 iso= 0.209 + J[10,25](SD/FC) -1.276 0.436 0.840 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,25](Total) 17.661 18.713 19.116 iso= 18.497 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7543 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.0543 0.0805 3.6916 + 1.3480 -4.7642 11.2710 + 1.4057 0.6551 5.7638 +Paramagnetic contribution to J (Hz): + 3.8531 0.3388 -2.9462 + -0.8649 4.6767 -9.7536 + -0.8044 0.2535 -3.6134 +Fermi-contact contribution to J (Hz): + -21.2015 0.0000 0.0000 + 0.0000 -21.2015 0.0000 + 0.0000 0.0000 -21.2015 +Spin-dipolar contribution to J (Hz): + -0.2165 0.2299 0.2018 + 0.2985 0.8000 0.3065 + -0.0281 -0.4723 0.7581 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.5691 -1.6147 -0.3499 + -1.6147 -1.9305 0.5723 + -0.3499 0.5723 -1.6383 + +Total spin-spin coupling tensor J (Hz): + -19.0500 -0.9655 0.5972 + -0.8331 -22.4195 2.3962 + 0.2233 1.0086 -19.9312 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.459 8.925 -7.520 iso= -1.352 + J[11,12](PSO) 4.081 -6.092 6.927 iso= 1.639 + J[11,12](FC) -21.201 -21.201 -21.201 iso= -21.201 + J[11,12](SD) -0.288 0.739 0.891 iso= 0.447 + J[11,12](SD/FC) 4.043 -1.445 -2.598 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -18.824 -19.075 -23.502 iso= -20.467 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0976 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7942 -0.8097 2.1509 + -0.9098 -3.0708 -2.8264 + 2.3220 -2.8479 0.6564 +Paramagnetic contribution to J (Hz): + 4.6515 0.5782 -1.8027 + 0.6833 3.0456 2.4624 + -1.9776 2.4718 -0.4655 +Fermi-contact contribution to J (Hz): + 14.0050 0.0000 0.0000 + 0.0000 14.0050 0.0000 + 0.0000 0.0000 14.0050 +Spin-dipolar contribution to J (Hz): + 0.0432 0.0451 -0.0467 + 0.0409 0.0030 0.0286 + -0.0493 0.0233 0.0137 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4291 0.5509 -0.1160 + 0.5509 -0.1865 0.1541 + -0.1160 0.1541 0.6155 + +Total spin-spin coupling tensor J (Hz): + 13.4764 0.3645 0.1855 + 0.3653 13.7963 -0.1812 + 0.1791 -0.1988 14.8250 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -4.425 -4.545 1.762 iso= -2.403 + J[11,13](PSO) 4.381 4.256 -1.406 iso= 2.411 + J[11,13](FC) 14.005 14.005 14.005 iso= 14.005 + J[11,13](SD) 0.008 0.055 -0.003 iso= 0.020 + J[11,13](SD/FC) -0.771 0.260 0.511 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 13.197 14.031 14.870 iso= 14.033 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5407 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1081 -0.2917 1.1806 + -2.3908 3.4059 -5.3668 + -0.4074 0.7464 -1.7009 +Paramagnetic contribution to J (Hz): + 1.8643 -0.0808 -1.0102 + 1.9843 -2.8605 5.0278 + 0.5207 -1.0664 1.4127 +Fermi-contact contribution to J (Hz): + 3.6722 0.0000 0.0000 + 0.0000 3.6722 0.0000 + 0.0000 0.0000 3.6722 +Spin-dipolar contribution to J (Hz): + 0.0371 -0.0718 -0.0013 + -0.0592 0.1284 -0.0526 + 0.0798 0.0623 0.0977 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2818 0.1639 -0.0308 + 0.1639 0.3430 -0.2349 + -0.0308 -0.2349 -0.0613 + +Total spin-spin coupling tensor J (Hz): + 3.1836 -0.2805 0.1383 + -0.3017 4.6891 -0.6265 + 0.1623 -0.4926 3.4205 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -2.339 -2.645 4.581 iso= -0.134 + J[11,14](PSO) 1.973 2.247 -3.804 iso= 0.139 + J[11,14](FC) 3.672 3.672 3.672 iso= 3.672 + J[11,14](SD) 0.014 0.104 0.145 iso= 0.088 + J[11,14](SD/FC) -0.211 -0.155 0.366 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 3.110 3.223 4.960 iso= 3.764 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5348 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4924 -1.2582 2.4723 + 0.1551 1.7648 -0.1949 + -3.2288 1.3565 0.3518 +Paramagnetic contribution to J (Hz): + -2.8323 1.0083 -2.5270 + -0.3924 -2.0626 0.2180 + 3.0603 -1.2975 -0.6965 +Fermi-contact contribution to J (Hz): + -0.2659 0.0000 0.0000 + 0.0000 -0.2659 0.0000 + 0.0000 0.0000 -0.2659 +Spin-dipolar contribution to J (Hz): + 0.0516 0.0112 -0.0868 + -0.0450 -0.0100 0.0168 + 0.0745 -0.0282 0.0305 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6067 -0.1915 -0.0855 + -0.1915 -0.1617 0.1396 + -0.0855 0.1396 -0.4451 + +Total spin-spin coupling tensor J (Hz): + 1.0524 -0.4301 -0.2270 + -0.4738 -0.7354 0.1794 + -0.1796 0.1705 -1.0251 + + Diagonalized JT*J matrix: + + J[11,15](DSO) 1.736 0.496 3.377 iso= 1.870 + J[11,15](PSO) -2.082 -0.749 -2.761 iso= -1.864 + J[11,15](FC) -0.266 -0.266 -0.266 iso= -0.266 + J[11,15](SD) -0.012 0.030 0.054 iso= 0.024 + J[11,15](SD/FC) -0.162 -0.374 0.536 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.785 -0.862 0.940 iso= -0.236 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0558 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0537 -0.5350 1.8537 + 0.3502 -2.1170 0.4928 + 2.2253 -0.2430 0.4204 +Paramagnetic contribution to J (Hz): + 1.1420 0.5649 -1.7172 + -0.3388 1.9892 -0.4873 + -2.0575 0.2659 -0.4057 +Fermi-contact contribution to J (Hz): + -0.0139 0.0000 0.0000 + 0.0000 -0.0139 0.0000 + 0.0000 0.0000 -0.0139 +Spin-dipolar contribution to J (Hz): + -0.0163 -0.0064 -0.0305 + 0.0099 -0.0339 0.0025 + -0.0038 -0.0082 -0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2072 -0.0536 -0.0254 + -0.0536 0.0664 -0.0223 + -0.0254 -0.0223 0.1408 + +Total spin-spin coupling tensor J (Hz): + -0.1491 -0.0300 0.0806 + -0.0322 -0.1091 -0.0142 + 0.1387 -0.0075 0.1384 + + Diagonalized JT*J matrix: + + J[11,16](DSO) -2.051 -0.996 0.297 iso= -0.917 + J[11,16](PSO) 1.924 0.924 -0.122 iso= 0.909 + J[11,16](FC) -0.014 -0.014 -0.014 iso= -0.014 + J[11,16](SD) -0.031 0.003 -0.026 iso= -0.018 + J[11,16](SD/FC) 0.071 0.125 -0.197 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) -0.101 0.043 -0.062 iso= -0.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7132 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2229 0.0057 1.1253 + 1.4897 -0.8369 1.1503 + 0.6598 0.2387 -0.6194 +Paramagnetic contribution to J (Hz): + 0.2724 0.0631 -1.0984 + -1.4065 0.8157 -1.1106 + -0.6175 -0.2076 0.5595 +Fermi-contact contribution to J (Hz): + 0.0104 0.0000 0.0000 + 0.0000 0.0104 0.0000 + 0.0000 0.0000 0.0104 +Spin-dipolar contribution to J (Hz): + 0.0014 0.0086 -0.0190 + -0.0002 -0.0058 -0.0181 + 0.0123 0.0090 0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0693 -0.0343 0.0276 + -0.0343 0.0091 0.0203 + 0.0276 0.0203 0.0603 + +Total spin-spin coupling tensor J (Hz): + -0.0081 0.0431 0.0355 + 0.0487 -0.0076 0.0419 + 0.0821 0.0604 0.0122 + + Diagonalized JT*J matrix: + + J[11,17](DSO) -1.235 -1.316 0.871 iso= -0.560 + J[11,17](PSO) 1.159 1.249 -0.760 iso= 0.549 + J[11,17](FC) 0.010 0.010 0.010 iso= 0.010 + J[11,17](SD) 0.005 -0.008 -0.000 iso= -0.001 + J[11,17](SD/FC) 0.027 0.015 -0.042 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) -0.034 -0.049 0.079 iso= -0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7585 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3591 -0.1932 1.2517 + 1.0766 0.4618 0.9269 + -1.5241 -0.3722 0.0086 +Paramagnetic contribution to J (Hz): + -1.2050 0.3252 -1.2772 + -0.9286 -0.5144 -0.9182 + 1.4928 0.3636 -0.1324 +Fermi-contact contribution to J (Hz): + 0.0234 0.0000 0.0000 + 0.0000 0.0234 0.0000 + 0.0000 0.0000 0.0234 +Spin-dipolar contribution to J (Hz): + 0.0128 0.0092 0.0123 + 0.0099 0.0186 -0.0128 + 0.0128 -0.0045 0.0141 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0912 0.0483 -0.0102 + 0.0483 -0.0263 0.0002 + -0.0102 0.0002 -0.0648 + +Total spin-spin coupling tensor J (Hz): + 0.2815 0.1894 -0.0235 + 0.2061 -0.0369 -0.0038 + -0.0287 -0.0130 -0.1511 + + Diagonalized JT*J matrix: + + J[11,18](DSO) 0.366 -0.075 1.539 iso= 0.610 + J[11,18](PSO) -0.484 -0.054 -1.314 iso= -0.617 + J[11,18](FC) 0.023 0.023 0.023 iso= 0.023 + J[11,18](SD) 0.007 0.018 0.020 iso= 0.015 + J[11,18](SD/FC) -0.042 -0.066 0.108 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) -0.130 -0.153 0.377 iso= 0.031 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8317 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6574 -1.0751 1.4292 + -0.2679 -1.1797 -0.3625 + -0.6186 0.3288 -1.4481 +Paramagnetic contribution to J (Hz): + -0.5411 1.0078 -1.4244 + 0.1973 1.1398 0.3719 + 0.6511 -0.3290 1.3672 +Fermi-contact contribution to J (Hz): + -0.0675 0.0000 0.0000 + 0.0000 -0.0675 0.0000 + 0.0000 0.0000 -0.0675 +Spin-dipolar contribution to J (Hz): + 0.0063 -0.0066 -0.0023 + 0.0024 0.0054 0.0044 + 0.0005 -0.0038 0.0064 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0148 0.0384 0.0045 + 0.0384 0.0022 0.0351 + 0.0045 0.0351 -0.0171 + +Total spin-spin coupling tensor J (Hz): + 0.0699 -0.0355 0.0069 + -0.0297 -0.0998 0.0489 + 0.0375 0.0311 -0.1592 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -0.038 -0.358 -1.574 iso= -0.657 + J[11,19](PSO) 0.076 0.403 1.487 iso= 0.655 + J[11,19](FC) -0.068 -0.068 -0.068 iso= -0.068 + J[11,19](SD) 0.004 0.008 0.006 iso= 0.006 + J[11,19](SD/FC) 0.044 -0.012 -0.031 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) 0.019 -0.028 -0.180 iso= -0.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2929 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2324 -0.5969 1.1202 + -1.6488 0.6134 -1.2253 + -0.8247 0.6358 -0.9945 +Paramagnetic contribution to J (Hz): + 0.2820 0.4702 -1.1118 + 1.5287 -0.5986 1.2159 + 0.8346 -0.6497 0.8966 +Fermi-contact contribution to J (Hz): + 0.0701 0.0000 0.0000 + 0.0000 0.0701 0.0000 + 0.0000 0.0000 0.0701 +Spin-dipolar contribution to J (Hz): + 0.0064 -0.0028 -0.0019 + -0.0012 -0.0001 0.0051 + 0.0002 -0.0025 -0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0480 -0.0245 0.0177 + -0.0245 0.0681 -0.0184 + 0.0177 -0.0184 -0.0201 + +Total spin-spin coupling tensor J (Hz): + 0.0781 -0.1540 0.0243 + -0.1459 0.1529 -0.0228 + 0.0278 -0.0349 -0.0482 + + Diagonalized JT*J matrix: + + J[11,20](DSO) -1.024 -1.016 1.426 iso= -0.204 + J[11,20](PSO) 0.940 0.919 -1.279 iso= 0.193 + J[11,20](FC) 0.070 0.070 0.070 iso= 0.070 + J[11,20](SD) 0.002 0.000 0.004 iso= 0.002 + J[11,20](SD/FC) -0.027 -0.027 0.054 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) -0.038 -0.053 0.274 iso= 0.061 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1682 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4472 1.4638 -2.6168 + 0.5506 -1.8966 -1.2914 + -0.5524 -0.6487 -1.0997 +Paramagnetic contribution to J (Hz): + 1.4606 -1.3457 2.4969 + -0.4840 1.8687 1.2204 + 0.4366 0.5591 1.0832 +Fermi-contact contribution to J (Hz): + -2.5746 0.0000 0.0000 + 0.0000 -2.5746 0.0000 + 0.0000 0.0000 -2.5746 +Spin-dipolar contribution to J (Hz): + 0.0239 -0.0178 -0.0223 + -0.0103 0.0205 -0.0131 + -0.0310 0.0259 -0.0124 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5517 -0.3202 0.2584 + -0.3202 0.5845 -0.2379 + 0.2584 -0.2379 -0.0327 + +Total spin-spin coupling tensor J (Hz): + -3.0891 -0.2199 0.1161 + -0.2639 -1.9975 -0.3219 + 0.1115 -0.3017 -2.6361 + + Diagonalized JT*J matrix: + + J[11,24](DSO) -1.722 -1.985 -0.737 iso= -1.481 + J[11,24](PSO) 1.700 1.904 0.808 iso= 1.471 + J[11,24](FC) -2.575 -2.575 -2.575 iso= -2.575 + J[11,24](SD) 0.013 -0.005 0.024 iso= 0.011 + J[11,24](SD/FC) 0.769 -0.102 -0.666 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,24](Total) -1.815 -2.763 -3.145 iso= -2.574 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6443 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.1120 0.0854 -0.4259 + 0.7953 -0.3030 -3.2788 + -0.2385 -1.0614 -0.2238 +Paramagnetic contribution to J (Hz): + 2.9501 0.0338 0.3361 + -0.7088 0.3933 3.0867 + 0.1832 0.8427 0.2355 +Fermi-contact contribution to J (Hz): + -2.7179 0.0000 0.0000 + 0.0000 -2.7179 0.0000 + 0.0000 0.0000 -2.7179 +Spin-dipolar contribution to J (Hz): + -0.0333 -0.0200 -0.0079 + 0.0154 -0.0263 -0.0146 + 0.0567 0.0651 -0.0286 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0084 0.4353 -0.2127 + 0.4353 -0.1794 -0.1649 + -0.2127 -0.1649 0.1879 + +Total spin-spin coupling tensor J (Hz): + -2.9215 0.5345 -0.3105 + 0.5372 -2.8333 -0.3717 + -0.2114 -0.3185 -2.5469 + + Diagonalized JT*J matrix: + + J[11,25](DSO) 1.014 -2.318 -2.335 iso= -1.213 + J[11,25](PSO) -0.763 2.160 2.183 iso= 1.193 + J[11,25](FC) -2.718 -2.718 -2.718 iso= -2.718 + J[11,25](SD) -0.064 0.004 -0.028 iso= -0.029 + J[11,25](SD/FC) 0.531 -0.012 -0.519 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,25](Total) -2.000 -2.884 -3.418 iso= -2.767 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5491 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1767 -2.2461 -0.3498 + -0.6081 3.4468 0.6085 + 1.3478 -5.3886 -1.4028 +Paramagnetic contribution to J (Hz): + 1.9357 1.8525 0.4538 + 0.2275 -2.9128 -0.9376 + -1.1824 5.0555 1.1362 +Fermi-contact contribution to J (Hz): + 3.5005 0.0000 0.0000 + 0.0000 3.5005 0.0000 + 0.0000 0.0000 3.5005 +Spin-dipolar contribution to J (Hz): + 0.0456 -0.0613 0.0890 + -0.0601 0.1291 0.0593 + 0.0037 -0.0650 0.0922 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2951 0.1650 -0.0470 + 0.1650 0.3027 -0.2677 + -0.0470 -0.2677 -0.0076 + +Total spin-spin coupling tensor J (Hz): + 3.0100 -0.2898 0.1460 + -0.2757 4.4662 -0.5375 + 0.1221 -0.6658 3.3185 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -2.474 -2.401 4.743 iso= -0.044 + J[12,13](PSO) 2.124 2.015 -3.980 iso= 0.053 + J[12,13](FC) 3.500 3.500 3.500 iso= 3.500 + J[12,13](SD) 0.019 0.099 0.148 iso= 0.089 + J[12,13](SD/FC) -0.216 -0.151 0.367 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 2.953 3.062 4.779 iso= 3.598 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0945 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6795 -0.3752 -0.2063 + -0.6335 2.1952 2.0456 + -0.3087 2.2439 -3.7541 +Paramagnetic contribution to J (Hz): + 5.3761 0.1417 0.1494 + 0.3832 -1.6459 -1.8480 + 0.2531 -2.0373 3.5147 +Fermi-contact contribution to J (Hz): + 14.0106 0.0000 0.0000 + 0.0000 14.0106 0.0000 + 0.0000 0.0000 14.0106 +Spin-dipolar contribution to J (Hz): + 0.0605 0.0482 -0.0028 + 0.0479 -0.0361 -0.0103 + -0.0048 -0.0126 0.0308 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3495 0.6605 0.0103 + 0.6605 -0.0808 0.2464 + 0.0103 0.2464 0.4303 + +Total spin-spin coupling tensor J (Hz): + 13.4182 0.4752 -0.0494 + 0.4581 14.4430 0.4337 + -0.0502 0.4404 14.2323 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -4.399 -4.467 1.628 iso= -2.413 + J[12,14](PSO) 4.358 4.175 -1.288 iso= 2.415 + J[12,14](FC) 14.011 14.011 14.011 iso= 14.011 + J[12,14](SD) 0.009 0.050 -0.003 iso= 0.018 + J[12,14](SD/FC) -0.785 0.261 0.524 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 13.193 14.029 14.871 iso= 14.031 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0833 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8027 -2.3678 -1.2540 + -0.0928 -0.5465 0.3023 + -2.6446 3.1363 1.2813 +Paramagnetic contribution to J (Hz): + 0.9218 2.1544 0.9937 + -0.1075 0.4010 -0.1654 + 2.3658 -2.9798 -1.3186 +Fermi-contact contribution to J (Hz): + -0.2405 0.0000 0.0000 + 0.0000 -0.2405 0.0000 + 0.0000 0.0000 -0.2405 +Spin-dipolar contribution to J (Hz): + 0.0072 -0.0078 -0.0239 + -0.0053 -0.0034 0.0095 + -0.0135 0.0314 0.0272 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2275 0.0010 -0.0289 + 0.0010 0.0166 0.1351 + -0.0289 0.1351 0.2109 + +Total spin-spin coupling tensor J (Hz): + -0.3418 -0.2202 -0.3131 + -0.2045 -0.3728 0.2815 + -0.3212 0.3230 -0.0397 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 3.476 -1.744 -1.800 iso= -0.023 + J[12,15](PSO) -3.132 1.586 1.549 iso= 0.001 + J[12,15](FC) -0.240 -0.240 -0.240 iso= -0.240 + J[12,15](SD) 0.047 -0.010 -0.006 iso= 0.010 + J[12,15](SD/FC) 0.187 -0.119 -0.068 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.338 -0.527 -0.566 iso= -0.251 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9531 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7418 -2.0360 -0.3860 + -0.0621 0.3448 -0.0916 + 3.1657 -1.4304 0.9743 +Paramagnetic contribution to J (Hz): + -1.3651 1.9284 0.5862 + 0.0092 -0.5820 0.0705 + -2.9243 1.3914 -1.0896 +Fermi-contact contribution to J (Hz): + 0.0076 0.0000 0.0000 + 0.0000 0.0076 0.0000 + 0.0000 0.0000 0.0076 +Spin-dipolar contribution to J (Hz): + 0.0105 -0.0209 -0.0168 + -0.0364 -0.0557 -0.0086 + 0.0087 0.0200 0.0512 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0213 -0.1199 0.2055 + -0.1199 -0.0304 -0.1231 + 0.2055 -0.1231 0.0517 + +Total spin-spin coupling tensor J (Hz): + 0.3735 -0.2485 0.3889 + -0.2092 -0.3156 -0.1529 + 0.4556 -0.1422 -0.0049 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -0.022 -0.171 3.255 iso= 1.020 + J[12,16](PSO) -0.163 -0.056 -2.817 iso= -1.012 + J[12,16](FC) 0.008 0.008 0.008 iso= 0.008 + J[12,16](SD) 0.043 -0.060 0.023 iso= 0.002 + J[12,16](SD/FC) -0.139 -0.106 0.245 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.274 -0.385 0.713 iso= 0.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8077 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0242 -0.6348 -0.4818 + 2.0000 -0.3509 -0.4444 + 0.7902 0.1768 -0.1163 +Paramagnetic contribution to J (Hz): + -0.8635 0.7685 0.4638 + -1.8460 0.3048 0.4499 + -0.7835 -0.1661 0.0173 +Fermi-contact contribution to J (Hz): + 0.0117 0.0000 0.0000 + 0.0000 0.0117 0.0000 + 0.0000 0.0000 0.0117 +Spin-dipolar contribution to J (Hz): + 0.0228 0.0173 -0.0225 + 0.0117 0.0175 -0.0366 + -0.0022 -0.0283 0.0370 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0667 0.0483 0.0742 + 0.0483 -0.0102 0.0205 + 0.0742 0.0205 -0.0565 + +Total spin-spin coupling tensor J (Hz): + 0.2619 0.1993 0.0337 + 0.2140 -0.0270 -0.0107 + 0.0787 0.0029 -0.1067 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -0.097 -0.649 1.304 iso= 0.186 + J[12,17](PSO) -0.016 0.545 -1.070 iso= -0.180 + J[12,17](FC) 0.012 0.012 0.012 iso= 0.012 + J[12,17](SD) 0.051 -0.006 0.032 iso= 0.026 + J[12,17](SD/FC) -0.039 -0.052 0.091 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.090 -0.151 0.369 iso= 0.043 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6062 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5568 -1.0569 -0.7493 + 0.9260 -0.6483 -0.5017 + -2.1565 0.1685 0.9880 +Paramagnetic contribution to J (Hz): + -0.4005 1.1471 0.5893 + -0.8093 0.5417 0.4687 + 2.0143 -0.2118 -1.0346 +Fermi-contact contribution to J (Hz): + 0.0328 0.0000 0.0000 + 0.0000 0.0328 0.0000 + 0.0000 0.0000 0.0328 +Spin-dipolar contribution to J (Hz): + 0.0188 -0.0060 0.0285 + 0.0035 0.0306 0.0128 + -0.0262 -0.0294 -0.0275 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0133 -0.0547 -0.1175 + -0.0547 -0.0734 -0.0097 + -0.1175 -0.0097 0.0601 + +Total spin-spin coupling tensor J (Hz): + 0.2213 0.0296 -0.2491 + 0.0655 -0.1165 -0.0299 + -0.2858 -0.0824 0.0189 + + Diagonalized JT*J matrix: + + J[12,18](DSO) -0.518 -0.454 1.868 iso= 0.299 + J[12,18](PSO) 0.375 0.339 -1.608 iso= -0.298 + J[12,18](FC) 0.033 0.033 0.033 iso= 0.033 + J[12,18](SD) 0.029 -0.014 0.008 iso= 0.007 + J[12,18](SD/FC) -0.037 -0.073 0.110 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) -0.119 -0.169 0.411 iso= 0.041 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9340 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1008 -1.9534 -0.6902 + -0.3534 -1.2036 0.2328 + -0.7022 0.6725 -1.3257 +Paramagnetic contribution to J (Hz): + 0.1816 1.8737 0.6563 + 0.2578 1.1745 -0.2133 + 0.6654 -0.6530 1.2786 +Fermi-contact contribution to J (Hz): + -0.0656 0.0000 0.0000 + 0.0000 -0.0656 0.0000 + 0.0000 0.0000 -0.0656 +Spin-dipolar contribution to J (Hz): + 0.0020 0.0015 0.0114 + -0.0020 0.0005 -0.0072 + -0.0030 0.0079 0.0079 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0002 0.0111 -0.0154 + 0.0111 -0.0586 -0.0074 + -0.0154 -0.0074 0.0588 + +Total spin-spin coupling tensor J (Hz): + 0.0171 -0.0671 -0.0378 + -0.0865 -0.1527 0.0049 + -0.0552 0.0200 -0.0460 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -0.522 -0.219 -1.888 iso= -0.877 + J[12,19](PSO) 0.526 0.297 1.811 iso= 0.878 + J[12,19](FC) -0.066 -0.066 -0.066 iso= -0.066 + J[12,19](SD) 0.004 0.005 0.001 iso= 0.003 + J[12,19](SD/FC) 0.057 -0.017 -0.040 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -0.000 -0.000 -0.181 iso= -0.061 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7418 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7442 -1.1107 -0.3984 + -1.2435 0.2307 0.6985 + -0.7670 1.1039 -1.3946 +Paramagnetic contribution to J (Hz): + 1.7535 0.9951 0.3604 + 1.1317 -0.1896 -0.6593 + 0.7334 -1.0711 1.3389 +Fermi-contact contribution to J (Hz): + 0.0429 0.0000 0.0000 + 0.0000 0.0429 0.0000 + 0.0000 0.0000 0.0429 +Spin-dipolar contribution to J (Hz): + 0.0050 0.0007 0.0038 + -0.0018 0.0175 0.0090 + 0.0081 0.0002 0.0063 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1627 0.0368 0.0173 + 0.0368 0.0886 0.0173 + 0.0173 0.0173 0.0741 + +Total spin-spin coupling tensor J (Hz): + -0.1054 -0.0780 -0.0169 + -0.0767 0.1901 0.0655 + -0.0083 0.0502 0.0676 + + Diagonalized JT*J matrix: + + J[12,20](DSO) -1.806 -2.161 1.059 iso= -0.969 + J[12,20](PSO) 1.741 2.123 -0.961 iso= 0.968 + J[12,20](FC) 0.043 0.043 0.043 iso= 0.043 + J[12,20](SD) 0.005 0.006 0.018 iso= 0.010 + J[12,20](SD/FC) 0.064 -0.134 0.071 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) 0.046 -0.124 0.230 iso= 0.051 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9362 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2986 -1.4901 -0.1938 + -0.0437 -0.3930 0.2456 + 0.9314 -0.9725 -0.5384 +Paramagnetic contribution to J (Hz): + -0.2525 1.4187 0.2369 + -0.0126 0.3735 -0.2697 + -0.8981 0.9497 0.4954 +Fermi-contact contribution to J (Hz): + -0.0013 0.0000 0.0000 + 0.0000 -0.0013 0.0000 + 0.0000 0.0000 -0.0013 +Spin-dipolar contribution to J (Hz): + -0.0040 0.0051 -0.0015 + -0.0012 -0.0018 0.0052 + 0.0061 0.0030 -0.0014 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0055 -0.0121 0.0044 + -0.0121 0.0028 -0.0140 + 0.0044 -0.0140 0.0026 + +Total spin-spin coupling tensor J (Hz): + 0.0354 -0.0783 0.0459 + -0.0696 -0.0198 -0.0328 + 0.0438 -0.0338 -0.0431 + + Diagonalized JT*J matrix: + + J[12,21](DSO) -0.668 -0.895 0.930 iso= -0.211 + J[12,21](PSO) 0.612 0.841 -0.836 iso= 0.205 + J[12,21](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[12,21](SD) -0.004 0.002 -0.005 iso= -0.002 + J[12,21](SD/FC) -0.003 -0.015 0.018 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,21](Total) -0.063 -0.069 0.105 iso= -0.009 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1577 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8008 2.7685 0.1355 + 0.9339 -1.0545 0.2052 + -0.6811 -1.0238 -2.4824 +Paramagnetic contribution to J (Hz): + 0.8510 -2.6094 -0.1998 + -0.8236 1.0675 -0.2583 + 0.6544 0.9699 2.3921 +Fermi-contact contribution to J (Hz): + -2.7436 0.0000 0.0000 + 0.0000 -2.7436 0.0000 + 0.0000 0.0000 -2.7436 +Spin-dipolar contribution to J (Hz): + 0.0358 -0.0125 0.0183 + 0.0089 -0.0066 -0.0039 + 0.0151 -0.0442 -0.0008 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5933 -0.3422 0.2522 + -0.3422 0.6160 -0.2697 + 0.2522 -0.2697 -0.0227 + +Total spin-spin coupling tensor J (Hz): + -3.2509 -0.1955 0.2062 + -0.2229 -2.1212 -0.3267 + 0.2407 -0.3678 -2.8574 + + Diagonalized JT*J matrix: + + J[12,24](DSO) -1.693 -1.963 -0.682 iso= -1.446 + J[12,24](PSO) 1.673 1.881 0.757 iso= 1.437 + J[12,24](FC) -2.744 -2.744 -2.744 iso= -2.744 + J[12,24](SD) 0.016 -0.007 0.019 iso= 0.009 + J[12,24](SD/FC) 0.823 -0.118 -0.705 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,24](Total) -1.925 -2.951 -3.354 iso= -2.743 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6223 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8328 0.6082 0.4895 + 1.6239 1.6893 0.3550 + -0.5228 -1.5302 -2.2612 +Paramagnetic contribution to J (Hz): + 2.6929 -0.4262 -0.5337 + -1.5034 -1.4828 -0.4752 + 0.4846 1.4220 2.1385 +Fermi-contact contribution to J (Hz): + -2.8584 0.0000 0.0000 + 0.0000 -2.8584 0.0000 + 0.0000 0.0000 -2.8584 +Spin-dipolar contribution to J (Hz): + -0.0435 -0.0167 0.0419 + -0.0151 -0.0437 0.0467 + -0.0452 -0.0306 0.0043 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0067 0.5294 -0.2471 + 0.5294 0.0531 0.0104 + -0.2471 0.0104 -0.0464 + +Total spin-spin coupling tensor J (Hz): + -3.0486 0.6948 -0.2495 + 0.6349 -2.6425 -0.0631 + -0.3306 -0.1284 -3.0231 + + Diagonalized JT*J matrix: + + J[12,25](DSO) 1.016 -2.136 -2.285 iso= -1.135 + J[12,25](PSO) -0.763 1.979 2.132 iso= 1.116 + J[12,25](FC) -2.858 -2.858 -2.858 iso= -2.858 + J[12,25](SD) -0.057 0.003 -0.029 iso= -0.028 + J[12,25](SD/FC) 0.579 -0.020 -0.559 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,25](Total) -2.083 -3.033 -3.599 iso= -2.905 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7720 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1640 0.2617 3.9112 + 1.3665 -4.5376 11.1215 + 1.3588 0.7182 6.2871 +Paramagnetic contribution to J (Hz): + 3.9917 0.1325 -3.1784 + -0.8982 4.4917 -9.6352 + -0.7818 0.0764 -4.1490 +Fermi-contact contribution to J (Hz): + -14.1707 0.0000 0.0000 + 0.0000 -14.1707 0.0000 + 0.0000 0.0000 -14.1707 +Spin-dipolar contribution to J (Hz): + -0.2237 0.1791 0.1836 + 0.2930 0.7920 0.3489 + -0.0023 -0.5368 0.7175 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.7948 -1.4475 -0.4380 + -1.4475 -2.3062 0.6978 + -0.4380 0.6978 -1.4875 + +Total spin-spin coupling tensor J (Hz): + -11.7720 -0.8742 0.4783 + -0.6861 -15.7309 2.5330 + 0.1366 0.9557 -12.8026 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -5.582 9.369 -7.202 iso= -1.138 + J[13,14](PSO) 4.248 -6.607 6.693 iso= 1.445 + J[13,14](FC) -14.171 -14.171 -14.171 iso= -14.171 + J[13,14](SD) -0.285 0.692 0.879 iso= 0.429 + J[13,14](SD/FC) 4.166 -1.284 -2.882 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -11.623 -12.000 -16.683 iso= -13.435 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0848 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.8228 0.7501 -2.1037 + 0.7542 -3.9847 -1.8735 + -2.5155 -2.1789 1.8694 +Paramagnetic contribution to J (Hz): + 4.6908 -0.6007 1.7447 + -0.5936 3.7581 1.6556 + 2.1055 1.9521 -1.5249 +Fermi-contact contribution to J (Hz): + 12.8859 0.0000 0.0000 + 0.0000 12.8859 0.0000 + 0.0000 0.0000 12.8859 +Spin-dipolar contribution to J (Hz): + 0.0306 -0.0270 0.0517 + -0.0312 0.0490 0.0121 + 0.0509 0.0167 0.0179 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6967 -0.3352 0.5012 + -0.3352 0.2267 0.0952 + 0.5012 0.0952 0.4694 + +Total spin-spin coupling tensor J (Hz): + 12.0878 -0.2127 0.1940 + -0.2058 12.9350 -0.1106 + 0.1421 -0.1150 13.7178 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -3.990 -4.656 1.707 iso= -2.313 + J[13,15](PSO) 3.990 4.342 -1.408 iso= 2.308 + J[13,15](FC) 12.886 12.886 12.886 iso= 12.886 + J[13,15](SD) 0.011 0.060 0.027 iso= 0.032 + J[13,15](SD/FC) -0.869 0.324 0.545 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 12.028 12.956 13.757 iso= 12.914 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6176 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2701 1.4938 -1.8855 + 1.2846 2.7048 -1.7218 + 2.2851 2.4298 0.0964 +Paramagnetic contribution to J (Hz): + -2.0971 -1.0100 1.9650 + -0.8042 -2.5529 1.7819 + -2.1802 -2.3299 -0.4152 +Fermi-contact contribution to J (Hz): + -0.2622 0.0000 0.0000 + 0.0000 -0.2622 0.0000 + 0.0000 0.0000 -0.2622 +Spin-dipolar contribution to J (Hz): + 0.0519 0.0722 0.0817 + 0.0467 0.0549 0.0548 + -0.0490 -0.0713 0.0416 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1530 0.2325 0.0699 + 0.2325 0.2071 0.0746 + 0.0699 0.0746 -0.3600 + +Total spin-spin coupling tensor J (Hz): + 0.1158 0.7885 0.2311 + 0.7595 0.1517 0.1896 + 0.1257 0.1033 -0.8994 + + Diagonalized JT*J matrix: + + J[13,16](DSO) 1.066 1.973 2.033 iso= 1.690 + J[13,16](PSO) -1.382 -1.834 -1.850 iso= -1.688 + J[13,16](FC) -0.262 -0.262 -0.262 iso= -0.262 + J[13,16](SD) -0.003 0.078 0.073 iso= 0.050 + J[13,16](SD/FC) -0.056 0.002 0.054 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -0.637 -0.043 0.048 iso= -0.211 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7539 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9614 0.8202 -0.8706 + 1.1862 0.2106 -1.4621 + 0.2671 0.3963 -1.4350 +Paramagnetic contribution to J (Hz): + 0.9542 -0.7220 0.8626 + -1.1038 -0.1420 1.4394 + -0.2799 -0.4151 1.3753 +Fermi-contact contribution to J (Hz): + 0.0150 0.0000 0.0000 + 0.0000 0.0150 0.0000 + 0.0000 0.0000 0.0150 +Spin-dipolar contribution to J (Hz): + -0.0045 -0.0090 0.0359 + -0.0082 -0.0195 0.0164 + 0.0056 -0.0026 -0.0254 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0007 -0.0354 0.0090 + -0.0354 0.0117 0.0002 + 0.0090 0.0002 -0.0111 + +Total spin-spin coupling tensor J (Hz): + 0.0026 0.0539 0.0370 + 0.0388 0.0757 -0.0061 + 0.0018 -0.0212 -0.0812 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.526 -0.031 -0.629 iso= -0.729 + J[13,17](PSO) 1.465 0.064 0.659 iso= 0.729 + J[13,17](FC) 0.015 0.015 0.015 iso= 0.015 + J[13,17](SD) 0.005 -0.042 -0.012 iso= -0.016 + J[13,17](SD/FC) 0.028 -0.022 -0.006 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) -0.013 -0.017 0.027 iso= -0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6119 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7739 0.5416 -0.9483 + 0.7972 -0.9262 -1.5566 + -1.0028 -1.3411 -0.4765 +Paramagnetic contribution to J (Hz): + 1.7400 -0.4688 0.8928 + -0.7184 0.9568 1.4731 + 0.9430 1.2562 0.4782 +Fermi-contact contribution to J (Hz): + 0.0751 0.0000 0.0000 + 0.0000 0.0751 0.0000 + 0.0000 0.0000 0.0751 +Spin-dipolar contribution to J (Hz): + -0.0116 -0.0226 -0.0240 + -0.0099 -0.0201 -0.0112 + 0.0249 0.0247 0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0156 -0.1162 -0.0187 + -0.1162 -0.0935 -0.0556 + -0.0187 -0.0556 0.1090 + +Total spin-spin coupling tensor J (Hz): + 0.0139 -0.0660 -0.0981 + -0.0473 -0.0080 -0.1503 + -0.0536 -0.1159 0.1948 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -2.106 -1.473 0.403 iso= -1.059 + J[13,18](PSO) 2.030 1.490 -0.344 iso= 1.058 + J[13,18](FC) 0.075 0.075 0.075 iso= 0.075 + J[13,18](SD) -0.001 -0.024 0.003 iso= -0.008 + J[13,18](SD/FC) 0.054 -0.174 0.120 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) 0.051 -0.107 0.256 iso= 0.067 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8363 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0270 0.4142 -3.1386 + 0.3263 -3.0167 0.1946 + -1.6086 0.0766 -1.1852 +Paramagnetic contribution to J (Hz): + 0.1551 -0.4211 2.9595 + -0.3447 2.8593 -0.1622 + 1.4303 -0.0380 1.1067 +Fermi-contact contribution to J (Hz): + -0.5380 0.0000 0.0000 + 0.0000 -0.5380 0.0000 + 0.0000 0.0000 -0.5380 +Spin-dipolar contribution to J (Hz): + -0.0136 -0.0107 0.0203 + 0.0337 0.0006 -0.0061 + 0.0117 -0.0017 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1096 0.1545 0.1367 + 0.1545 0.1239 0.0191 + 0.1367 0.0191 -0.0141 + +Total spin-spin coupling tensor J (Hz): + -0.4791 0.1369 -0.0221 + 0.1698 -0.5709 0.0455 + -0.0299 0.0560 -0.6256 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -0.904 0.069 -3.340 iso= -1.392 + J[13,19](PSO) 0.936 0.002 3.183 iso= 1.374 + J[13,19](FC) -0.538 -0.538 -0.538 iso= -0.538 + J[13,19](SD) 0.004 -0.013 0.001 iso= -0.003 + J[13,19](SD/FC) 0.138 -0.113 -0.025 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.365 -0.592 -0.719 iso= -0.559 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1754 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2363 0.4489 -1.8985 + -1.9612 -1.0490 3.0366 + -2.0737 0.5760 1.4509 +Paramagnetic contribution to J (Hz): + 1.2922 -0.6319 1.6238 + 1.7775 0.9260 -2.8639 + 1.8109 -0.4002 -1.4508 +Fermi-contact contribution to J (Hz): + -0.2509 0.0000 0.0000 + 0.0000 -0.2509 0.0000 + 0.0000 0.0000 -0.2509 +Spin-dipolar contribution to J (Hz): + -0.0015 -0.0083 -0.0074 + -0.0152 -0.0057 0.0332 + -0.0071 0.0117 0.0235 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2555 0.1201 0.0473 + 0.1201 0.0311 0.0752 + 0.0473 0.0752 0.2246 + +Total spin-spin coupling tensor J (Hz): + -0.4520 -0.0712 -0.2347 + -0.0788 -0.3485 0.2810 + -0.2225 0.2627 -0.0027 + + Diagonalized JT*J matrix: + + J[13,20](DSO) 3.308 -1.801 -2.341 iso= -0.278 + J[13,20](PSO) -2.991 1.579 2.179 iso= 0.256 + J[13,20](FC) -0.251 -0.251 -0.251 iso= -0.251 + J[13,20](SD) 0.039 -0.020 -0.003 iso= 0.005 + J[13,20](SD/FC) 0.122 0.023 -0.145 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) 0.228 -0.470 -0.561 iso= -0.268 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2045 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7096 0.0962 -1.5980 + 1.1779 -0.4014 0.4621 + 2.0550 -0.0545 -0.4271 +Paramagnetic contribution to J (Hz): + -2.3755 -0.1646 1.6801 + -1.2429 0.2286 -0.4454 + -1.9151 0.0589 0.2606 +Fermi-contact contribution to J (Hz): + 0.0139 0.0000 0.0000 + 0.0000 0.0139 0.0000 + 0.0000 0.0000 0.0139 +Spin-dipolar contribution to J (Hz): + 0.0060 -0.0125 -0.0258 + 0.0099 -0.0156 0.0677 + 0.0106 0.0309 -0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0580 0.1472 0.0340 + 0.1472 -0.0196 -0.0082 + 0.0340 -0.0082 -0.0386 + +Total spin-spin coupling tensor J (Hz): + 0.4120 0.0664 0.0904 + 0.0922 -0.1941 0.0762 + 0.1845 0.0270 -0.2013 + + Diagonalized JT*J matrix: + + J[13,21](DSO) -0.314 -0.610 2.806 iso= 0.627 + J[13,21](PSO) 0.156 0.436 -2.478 iso= -0.629 + J[13,21](FC) 0.014 0.014 0.014 iso= 0.014 + J[13,21](SD) 0.032 -0.057 0.005 iso= -0.007 + J[13,21](SD/FC) -0.057 -0.027 0.084 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) -0.169 -0.245 0.431 iso= 0.006 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8233 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4418 -0.2662 -0.5356 + -1.0806 0.4475 0.6536 + 1.6811 -1.0813 -0.2765 +Paramagnetic contribution to J (Hz): + -0.4172 0.1102 0.6051 + 0.9289 -0.4090 -0.7212 + -1.5786 0.9921 0.2256 +Fermi-contact contribution to J (Hz): + 0.0005 0.0000 0.0000 + 0.0000 0.0005 0.0000 + 0.0000 0.0000 0.0005 +Spin-dipolar contribution to J (Hz): + 0.0042 -0.0307 0.0005 + 0.0262 0.0569 0.0209 + 0.0053 -0.0110 -0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0466 0.0060 0.0543 + 0.0060 -0.0499 -0.0374 + 0.0543 -0.0374 0.0035 + +Total spin-spin coupling tensor J (Hz): + 0.0758 -0.1806 0.1243 + -0.1195 0.0460 -0.0841 + 0.1621 -0.1376 -0.0507 + + Diagonalized JT*J matrix: + + J[13,22](DSO) -0.085 -0.598 1.296 iso= 0.204 + J[13,22](PSO) -0.028 0.494 -1.067 iso= -0.200 + J[13,22](FC) 0.000 0.000 0.000 iso= 0.000 + J[13,22](SD) 0.030 -0.005 0.032 iso= 0.019 + J[13,22](SD/FC) 0.006 -0.029 0.023 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) -0.076 -0.137 0.285 iso= 0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4482 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1301 0.5291 -0.8000 + -1.8431 1.6780 1.6058 + -0.5058 0.7766 0.1722 +Paramagnetic contribution to J (Hz): + 0.0981 -0.7463 0.7834 + 1.6301 -1.5034 -1.5824 + 0.5226 -0.7611 -0.3153 +Fermi-contact contribution to J (Hz): + 0.0454 0.0000 0.0000 + 0.0000 0.0454 0.0000 + 0.0000 0.0000 0.0454 +Spin-dipolar contribution to J (Hz): + 0.0293 0.0125 0.0107 + -0.0202 0.0274 -0.0517 + -0.0153 0.0127 0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0256 -0.0190 -0.0919 + -0.0190 0.0626 0.1285 + -0.0919 0.1285 -0.0368 + +Total spin-spin coupling tensor J (Hz): + 0.0171 -0.2236 -0.0978 + -0.2522 0.3100 0.1001 + -0.0905 0.1568 -0.1312 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -0.215 -0.258 2.194 iso= 0.573 + J[13,23](PSO) 0.045 0.127 -1.892 iso= -0.574 + J[13,23](FC) 0.045 0.045 0.045 iso= 0.045 + J[13,23](SD) 0.029 0.005 0.025 iso= 0.020 + J[13,23](SD/FC) -0.015 -0.092 0.107 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) -0.110 -0.173 0.479 iso= 0.065 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9661 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1044 -0.3077 1.5296 + 0.6628 -1.6455 0.3659 + -0.7214 0.1596 -1.7805 +Paramagnetic contribution to J (Hz): + -0.9001 0.3457 -1.5328 + -0.5984 1.5150 -0.3543 + 0.6765 -0.1410 1.6591 +Fermi-contact contribution to J (Hz): + 0.0123 0.0000 0.0000 + 0.0000 0.0123 0.0000 + 0.0000 0.0000 0.0123 +Spin-dipolar contribution to J (Hz): + -0.0483 0.0319 -0.0117 + -0.0187 -0.0240 0.0100 + 0.0094 0.0094 -0.0021 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1938 -0.0842 0.0072 + -0.0842 0.1045 0.0252 + 0.0072 0.0252 0.0892 + +Total spin-spin coupling tensor J (Hz): + -0.0255 -0.0143 -0.0077 + -0.0386 -0.0377 0.0468 + -0.0283 0.0531 -0.0219 + + Diagonalized JT*J matrix: + + J[13,24](DSO) -1.119 0.645 -1.848 iso= -0.774 + J[13,24](PSO) 1.033 -0.506 1.747 iso= 0.758 + J[13,24](FC) 0.012 0.012 0.012 iso= 0.012 + J[13,24](SD) -0.002 -0.049 -0.024 iso= -0.025 + J[13,24](SD/FC) 0.078 -0.109 0.031 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,24](Total) 0.002 -0.006 -0.082 iso= -0.028 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4093 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4820 -0.2583 2.4521 + 3.0124 2.6498 1.7586 + -0.8332 0.2074 1.7700 +Paramagnetic contribution to J (Hz): + -1.8735 0.7250 -2.4675 + -2.5036 -2.8686 -1.7743 + 0.7441 -0.2242 -2.1917 +Fermi-contact contribution to J (Hz): + -0.2221 0.0000 0.0000 + 0.0000 -0.2221 0.0000 + 0.0000 0.0000 -0.2221 +Spin-dipolar contribution to J (Hz): + 0.0300 0.1108 -0.0373 + -0.0101 0.0138 -0.0314 + 0.0920 0.0088 -0.0291 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3317 0.5094 0.2376 + 0.5094 0.0364 0.1672 + 0.2376 0.1672 -0.3682 + +Total spin-spin coupling tensor J (Hz): + 0.7482 1.0868 0.1848 + 1.0080 -0.3907 0.1201 + 0.2404 0.1591 -1.0410 + + Diagonalized JT*J matrix: + + J[13,25](DSO) 1.356 1.684 3.862 iso= 2.301 + J[13,25](PSO) -1.743 -2.110 -3.081 iso= -2.311 + J[13,25](FC) -0.222 -0.222 -0.222 iso= -0.222 + J[13,25](SD) -0.035 -0.023 0.072 iso= 0.005 + J[13,25](SD/FC) -0.349 -0.366 0.715 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,25](Total) -0.993 -1.037 1.346 iso= -0.228 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5247 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3140 2.8939 0.5586 + 2.1710 1.5576 0.1623 + -3.9496 -5.0054 -1.0701 +Paramagnetic contribution to J (Hz): + 0.4234 -2.3716 -0.8450 + -1.6660 -1.4684 -0.4761 + 3.5751 4.6655 0.8952 +Fermi-contact contribution to J (Hz): + 2.7090 0.0000 0.0000 + 0.0000 2.7090 0.0000 + 0.0000 0.0000 2.7090 +Spin-dipolar contribution to J (Hz): + 0.0925 0.0601 -0.0612 + 0.1072 0.0541 0.0566 + -0.0144 -0.0531 0.1098 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3066 0.0204 0.0052 + 0.0204 0.3587 -0.2213 + 0.0052 -0.2213 -0.0522 + +Total spin-spin coupling tensor J (Hz): + 2.6043 0.6029 -0.3424 + 0.6326 3.2111 -0.4785 + -0.3837 -0.6143 2.5918 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -2.122 -2.499 4.794 iso= 0.058 + J[14,15](PSO) 1.762 2.108 -4.020 iso= -0.050 + J[14,15](FC) 2.709 2.709 2.709 iso= 2.709 + J[14,15](SD) 0.011 0.096 0.149 iso= 0.085 + J[14,15](SD/FC) -0.146 -0.141 0.286 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 2.214 2.274 3.920 iso= 2.802 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8257 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8573 1.8061 0.8775 + 1.2104 -0.8176 0.9436 + 1.9515 2.6853 -1.1416 +Paramagnetic contribution to J (Hz): + 1.8611 -1.6351 -0.7393 + -1.0255 0.8628 -0.8058 + -1.8248 -2.5645 1.1102 +Fermi-contact contribution to J (Hz): + -0.2605 0.0000 0.0000 + 0.0000 -0.2605 0.0000 + 0.0000 0.0000 -0.2605 +Spin-dipolar contribution to J (Hz): + 0.0028 0.0078 -0.0069 + -0.0332 0.0246 -0.0243 + 0.0037 0.0153 0.0058 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0279 -0.2254 -0.0902 + -0.2254 0.0282 -0.1041 + -0.0902 -0.1041 -0.0002 + +Total spin-spin coupling tensor J (Hz): + -0.2817 -0.0467 0.0410 + -0.0737 -0.1626 0.0093 + 0.0401 0.0320 -0.2863 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -1.796 0.751 -2.771 iso= -1.272 + J[14,16](PSO) 1.728 -0.571 2.677 iso= 1.278 + J[14,16](FC) -0.261 -0.261 -0.261 iso= -0.261 + J[14,16](SD) 0.030 -0.000 0.004 iso= 0.011 + J[14,16](SD/FC) 0.161 -0.169 0.008 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.138 -0.250 -0.343 iso= -0.244 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7257 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1120 1.0582 0.2903 + 1.1041 0.2800 0.4160 + -0.9023 -1.4078 -1.5435 +Paramagnetic contribution to J (Hz): + 1.0960 -0.9640 -0.3281 + -1.0189 -0.2144 -0.4563 + 0.8806 1.3731 1.4920 +Fermi-contact contribution to J (Hz): + -0.1246 0.0000 0.0000 + 0.0000 -0.1246 0.0000 + 0.0000 0.0000 -0.1246 +Spin-dipolar contribution to J (Hz): + -0.0072 -0.0023 -0.0011 + -0.0077 -0.0193 0.0279 + -0.0118 -0.0218 -0.0126 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0173 -0.0106 0.0060 + -0.0106 0.0371 0.0532 + 0.0060 0.0532 -0.0544 + +Total spin-spin coupling tensor J (Hz): + -0.1305 0.0813 -0.0329 + 0.0669 -0.0411 0.0408 + -0.0274 -0.0032 -0.2431 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.926 -1.678 -1.624 iso= -0.792 + J[14,18](PSO) -0.797 1.609 1.561 iso= 0.791 + J[14,18](FC) -0.125 -0.125 -0.125 iso= -0.125 + J[14,18](SD) -0.020 -0.003 -0.016 iso= -0.013 + J[14,18](SD/FC) 0.014 0.039 -0.054 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.001 -0.157 -0.257 iso= -0.138 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7009 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4346 2.1898 0.7221 + 0.5631 -2.5323 0.0509 + -1.4427 -0.4387 -2.4467 +Paramagnetic contribution to J (Hz): + -1.1317 -2.1389 -0.7791 + -0.5163 2.3477 -0.0628 + 1.4031 0.4335 2.2899 +Fermi-contact contribution to J (Hz): + 0.0159 0.0000 0.0000 + 0.0000 0.0159 0.0000 + 0.0000 0.0000 0.0159 +Spin-dipolar contribution to J (Hz): + -0.0285 -0.0094 0.0162 + 0.0077 -0.0081 -0.0037 + -0.0162 0.0027 0.0162 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2388 -0.0034 -0.0577 + -0.0034 0.0239 -0.0489 + -0.0577 -0.0489 0.2149 + +Total spin-spin coupling tensor J (Hz): + 0.0516 0.0382 -0.0984 + 0.0512 -0.1530 -0.0645 + -0.1135 -0.0514 0.0902 + + Diagonalized JT*J matrix: + + J[14,19](DSO) -0.739 -2.223 -0.582 iso= -1.181 + J[14,19](PSO) 0.784 2.053 0.668 iso= 1.169 + J[14,19](FC) 0.016 0.016 0.016 iso= 0.016 + J[14,19](SD) -0.008 -0.008 -0.004 iso= -0.007 + J[14,19](SD/FC) -0.089 0.027 0.063 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.036 -0.136 0.161 iso= -0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4493 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.5485 1.8569 0.7274 + -3.3331 0.7858 -0.3311 + -2.6253 -0.5781 1.8281 +Paramagnetic contribution to J (Hz): + -2.8644 -2.1245 -0.9230 + 2.9846 -1.1137 0.4076 + 2.3505 0.6424 -2.1708 +Fermi-contact contribution to J (Hz): + -0.2265 0.0000 0.0000 + 0.0000 -0.2265 0.0000 + 0.0000 0.0000 -0.2265 +Spin-dipolar contribution to J (Hz): + 0.0539 -0.1011 -0.0632 + 0.0824 0.0104 0.0214 + 0.0365 0.0259 0.0027 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5613 -0.3021 -0.2684 + -0.3021 -0.4145 -0.0706 + -0.2684 -0.0706 -0.1468 + +Total spin-spin coupling tensor J (Hz): + 1.0727 -0.6707 -0.5272 + -0.5681 -0.9586 0.0273 + -0.5067 0.0196 -0.7133 + + Diagonalized JT*J matrix: + + J[14,20](DSO) 1.871 0.558 3.733 iso= 2.054 + J[14,20](PSO) -2.269 -0.901 -2.978 iso= -2.050 + J[14,20](FC) -0.226 -0.226 -0.226 iso= -0.226 + J[14,20](SD) -0.014 0.020 0.060 iso= 0.022 + J[14,20](SD/FC) -0.158 -0.483 0.641 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.796 -1.033 1.230 iso= -0.200 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1262 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0381 1.3487 1.2832 + 0.8370 -2.1673 0.5051 + 1.9670 0.9090 -0.7368 +Paramagnetic contribution to J (Hz): + 0.0662 -1.3513 -1.1423 + -0.8114 2.0569 -0.4684 + -1.8412 -0.9011 0.7003 +Fermi-contact contribution to J (Hz): + -0.0067 0.0000 0.0000 + 0.0000 -0.0067 0.0000 + 0.0000 0.0000 -0.0067 +Spin-dipolar contribution to J (Hz): + -0.0278 -0.0076 -0.0258 + -0.0067 -0.0054 0.0158 + 0.0105 0.0139 -0.0274 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1538 0.1183 -0.0519 + 0.1183 0.0794 0.0445 + -0.0519 0.0445 0.0744 + +Total spin-spin coupling tensor J (Hz): + -0.0839 0.1081 0.0632 + 0.1371 -0.0430 0.0969 + 0.0844 0.0663 0.0038 + + Diagonalized JT*J matrix: + + J[14,21](DSO) -2.074 -0.377 -0.415 iso= -0.955 + J[14,21](PSO) 1.946 0.347 0.530 iso= 0.941 + J[14,21](FC) -0.007 -0.007 -0.007 iso= -0.007 + J[14,21](SD) -0.031 -0.003 -0.026 iso= -0.020 + J[14,21](SD/FC) 0.086 0.132 -0.217 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) -0.080 0.091 -0.135 iso= -0.041 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5258 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4813 0.3911 0.6235 + -0.9144 -1.3433 -0.7145 + 1.5975 0.0410 0.3169 +Paramagnetic contribution to J (Hz): + 0.4753 -0.4542 -0.5624 + 0.8450 1.2963 0.6529 + -1.5099 -0.0982 -0.3062 +Fermi-contact contribution to J (Hz): + 0.0056 0.0000 0.0000 + 0.0000 0.0056 0.0000 + 0.0000 0.0000 0.0056 +Spin-dipolar contribution to J (Hz): + -0.0110 -0.0216 -0.0051 + 0.0120 -0.0047 0.0211 + -0.0021 -0.0140 -0.0131 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0283 0.0806 -0.0201 + 0.0806 -0.0229 0.0453 + -0.0201 0.0453 0.0512 + +Total spin-spin coupling tensor J (Hz): + -0.0396 -0.0042 0.0359 + 0.0233 -0.0690 0.0049 + 0.0654 -0.0260 0.0544 + + Diagonalized JT*J matrix: + + J[14,22](DSO) -1.317 -0.588 0.397 iso= -0.503 + J[14,22](PSO) 1.224 0.528 -0.287 iso= 0.488 + J[14,22](FC) 0.006 0.006 0.006 iso= 0.006 + J[14,22](SD) -0.013 -0.007 -0.009 iso= -0.010 + J[14,22](SD/FC) 0.048 0.063 -0.112 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,22](Total) -0.052 0.003 -0.005 iso= -0.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3638 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1396 0.8454 0.2271 + -2.0892 0.9750 -1.4387 + -0.0293 0.6687 1.2953 +Paramagnetic contribution to J (Hz): + -1.1292 -1.0520 -0.1242 + 1.8647 -0.9131 1.3028 + 0.1447 -0.7839 -1.3813 +Fermi-contact contribution to J (Hz): + 0.0486 0.0000 0.0000 + 0.0000 0.0486 0.0000 + 0.0000 0.0000 0.0486 +Spin-dipolar contribution to J (Hz): + 0.0181 -0.0085 0.0183 + 0.0181 0.0237 0.0026 + 0.0113 -0.0291 0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0274 -0.1229 0.0487 + -0.1229 0.0235 -0.0862 + 0.0487 -0.0862 -0.0509 + +Total spin-spin coupling tensor J (Hz): + 0.1046 -0.3380 0.1699 + -0.3293 0.1577 -0.2195 + 0.1754 -0.2306 -0.0767 + + Diagonalized JT*J matrix: + + J[14,23](DSO) 1.040 0.511 1.858 iso= 1.137 + J[14,23](PSO) -1.204 -0.682 -1.537 iso= -1.141 + J[14,23](FC) 0.049 0.049 0.049 iso= 0.049 + J[14,23](SD) 0.007 0.017 0.030 iso= 0.018 + J[14,23](SD/FC) -0.068 -0.119 0.187 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,23](Total) -0.176 -0.224 0.586 iso= 0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9810 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3396 -1.6694 -1.6538 + 0.4547 -1.8896 -0.2184 + -0.7086 0.6779 -0.8818 +Paramagnetic contribution to J (Hz): + -0.1865 1.6458 1.5265 + -0.4305 1.7421 0.2244 + 0.5941 -0.6634 0.8240 +Fermi-contact contribution to J (Hz): + 0.0204 0.0000 0.0000 + 0.0000 0.0204 0.0000 + 0.0000 0.0000 0.0204 +Spin-dipolar contribution to J (Hz): + -0.0421 0.0354 -0.0014 + -0.0115 -0.0235 0.0200 + 0.0239 -0.0029 -0.0087 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1176 -0.0206 0.1454 + -0.0206 0.0819 -0.0083 + 0.1454 -0.0083 0.0357 + +Total spin-spin coupling tensor J (Hz): + 0.0139 -0.0088 0.0167 + -0.0079 -0.0687 0.0176 + 0.0548 0.0034 -0.0103 + + Diagonalized JT*J matrix: + + J[14,24](DSO) -1.070 0.472 -1.833 iso= -0.811 + J[14,24](PSO) 0.991 -0.351 1.740 iso= 0.793 + J[14,24](FC) 0.020 0.020 0.020 iso= 0.020 + J[14,24](SD) -0.003 -0.047 -0.024 iso= -0.025 + J[14,24](SD/FC) 0.059 -0.083 0.025 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,24](Total) -0.003 0.010 -0.072 iso= -0.022 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4499 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3093 -1.8129 -1.1496 + 1.8528 0.9103 -1.7387 + -1.0468 1.4293 4.0916 +Paramagnetic contribution to J (Hz): + -1.0012 1.9378 0.5661 + -1.6494 -1.2975 1.6077 + 0.4802 -1.5324 -4.0425 +Fermi-contact contribution to J (Hz): + -0.1705 0.0000 0.0000 + 0.0000 -0.1705 0.0000 + 0.0000 0.0000 -0.1705 +Spin-dipolar contribution to J (Hz): + -0.0067 0.0754 -0.0638 + -0.0660 0.0095 0.0332 + -0.0636 -0.0667 0.0353 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0967 0.0091 -0.4810 + 0.0091 -0.3536 -0.1049 + -0.4810 -0.1049 0.4503 + +Total spin-spin coupling tensor J (Hz): + 0.0341 0.2093 -1.1283 + 0.1465 -0.9018 -0.2026 + -1.1112 -0.2746 0.3642 + + Diagonalized JT*J matrix: + + J[14,25](DSO) 1.016 1.383 3.913 iso= 2.104 + J[14,25](PSO) -1.399 -1.779 -3.164 iso= -2.114 + J[14,25](FC) -0.171 -0.171 -0.171 iso= -0.171 + J[14,25](SD) -0.020 -0.026 0.084 iso= 0.013 + J[14,25](SD/FC) -0.325 -0.354 0.679 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,25](Total) -0.899 -0.947 1.342 iso= -0.168 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1044 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7008 -0.0866 1.2380 + 0.0775 -5.2432 1.9529 + 1.2473 1.1759 2.5408 +Paramagnetic contribution to J (Hz): + 4.4446 0.1443 -1.1224 + -0.0264 5.0165 -1.7286 + -1.0633 -0.8294 -2.2561 +Fermi-contact contribution to J (Hz): + 11.3066 0.0000 0.0000 + 0.0000 11.3066 0.0000 + 0.0000 0.0000 11.3066 +Spin-dipolar contribution to J (Hz): + 0.0312 -0.0432 -0.0281 + -0.0373 -0.0437 -0.0484 + -0.0273 -0.0388 -0.0785 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2427 -0.3321 -0.2503 + -0.3321 -0.3901 -0.5909 + -0.2503 -0.5909 0.1474 + +Total spin-spin coupling tensor J (Hz): + 11.3243 -0.3176 -0.1628 + -0.3183 10.6460 -0.4148 + -0.0935 -0.2831 11.6601 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.529 -4.793 0.919 iso= -2.468 + J[15,16](PSO) 3.546 4.503 -0.844 iso= 2.402 + J[15,16](FC) 11.307 11.307 11.307 iso= 11.307 + J[15,16](SD) -0.090 0.049 -0.050 iso= -0.030 + J[15,16](SD/FC) -0.824 0.385 0.440 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 10.410 11.450 11.771 iso= 11.210 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7253 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1993 0.7570 1.3294 + 1.0508 -0.8019 3.2357 + 0.5656 1.1019 -1.2934 +Paramagnetic contribution to J (Hz): + 2.1011 -0.6471 -1.2802 + -0.9384 0.9094 -3.0925 + -0.5386 -1.0208 1.0744 +Fermi-contact contribution to J (Hz): + -0.0982 0.0000 0.0000 + 0.0000 -0.0982 0.0000 + 0.0000 0.0000 -0.0982 +Spin-dipolar contribution to J (Hz): + 0.0069 0.0050 -0.0316 + -0.0056 0.0109 -0.0870 + 0.0219 0.0543 0.0085 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2411 -0.2108 -0.1118 + -0.2108 -0.1447 -0.1210 + -0.1118 -0.1210 -0.0965 + +Total spin-spin coupling tensor J (Hz): + 0.0516 -0.0960 -0.0941 + -0.1040 -0.1244 -0.0648 + -0.0629 0.0144 -0.4051 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -2.628 -1.014 -0.652 iso= -1.432 + J[15,17](PSO) 2.482 1.132 0.471 iso= 1.362 + J[15,17](FC) -0.098 -0.098 -0.098 iso= -0.098 + J[15,17](SD) 0.007 0.015 0.004 iso= 0.009 + J[15,17](SD/FC) 0.341 -0.193 -0.148 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 0.104 -0.159 -0.423 iso= -0.159 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4298 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1511 0.4568 1.1917 + 1.0465 3.3621 3.3308 + -1.1396 -2.3586 0.1038 +Paramagnetic contribution to J (Hz): + -2.3617 -0.0244 -1.1786 + -0.6041 -2.6933 -3.2682 + 1.1529 2.4225 -0.6642 +Fermi-contact contribution to J (Hz): + -0.5421 0.0000 0.0000 + 0.0000 -0.5421 0.0000 + 0.0000 0.0000 -0.5421 +Spin-dipolar contribution to J (Hz): + 0.0087 0.0573 -0.0154 + 0.0470 0.1143 -0.0817 + 0.0248 0.0625 0.1073 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0122 0.3334 0.0025 + 0.3334 0.5970 0.0506 + 0.0025 0.0506 -0.6092 + +Total spin-spin coupling tensor J (Hz): + -0.7319 0.8231 0.0002 + 0.8228 0.8379 0.0315 + 0.0406 0.1769 -1.6045 + + Diagonalized JT*J matrix: + + J[15,18](DSO) 1.806 3.749 0.062 iso= 1.872 + J[15,18](PSO) -2.194 -2.938 -0.587 iso= -1.906 + J[15,18](FC) -0.542 -0.542 -0.542 iso= -0.542 + J[15,18](SD) -0.013 0.131 0.112 iso= 0.077 + J[15,18](SD/FC) -0.138 0.709 -0.571 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) -1.082 1.110 -1.526 iso= -0.499 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4318 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0652 -3.3900 5.5704 + -0.3373 -0.7209 -1.5486 + -0.6460 0.7125 -1.3694 +Paramagnetic contribution to J (Hz): + -2.5861 2.8164 -5.2053 + -0.1948 0.5757 1.3295 + 0.9406 -0.8622 1.0471 +Fermi-contact contribution to J (Hz): + 4.5506 0.0000 0.0000 + 0.0000 4.5506 0.0000 + 0.0000 0.0000 4.5506 +Spin-dipolar contribution to J (Hz): + 0.1534 -0.0617 0.0134 + -0.0849 0.0536 -0.0008 + -0.0540 -0.1483 0.0969 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3422 -0.0356 0.3469 + -0.0356 -0.2813 -0.0138 + 0.3469 -0.0138 -0.0610 + +Total spin-spin coupling tensor J (Hz): + 5.5253 -0.6709 0.7253 + -0.6526 4.1777 -0.2338 + 0.5875 -0.3118 4.2643 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -1.428 -2.388 4.791 iso= 0.325 + J[15,19](PSO) 0.986 1.956 -3.905 iso= -0.321 + J[15,19](FC) 4.551 4.551 4.551 iso= 4.551 + J[15,19](SD) 0.009 0.110 0.184 iso= 0.101 + J[15,19](SD/FC) -0.211 -0.243 0.454 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 3.907 3.985 6.075 iso= 4.656 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4512 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1356 -0.0507 0.9566 + -1.9025 3.9751 -5.3058 + -0.7598 1.5057 -1.9468 +Paramagnetic contribution to J (Hz): + 0.8229 -0.3588 -0.8300 + 1.4888 -3.2985 4.9764 + 0.8194 -1.7442 1.5983 +Fermi-contact contribution to J (Hz): + 3.4531 0.0000 0.0000 + 0.0000 3.4531 0.0000 + 0.0000 0.0000 3.4531 +Spin-dipolar contribution to J (Hz): + 0.0169 -0.0733 -0.0188 + -0.0579 0.1623 -0.0081 + 0.1238 0.0285 0.1141 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2306 0.1346 -0.0533 + 0.1346 0.3574 -0.1950 + -0.0533 -0.1950 -0.1268 + +Total spin-spin coupling tensor J (Hz): + 2.9268 -0.3482 0.0544 + -0.3371 4.6494 -0.5326 + 0.1302 -0.4050 3.0918 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -1.301 -2.496 4.690 iso= 0.298 + J[15,20](PSO) 0.872 2.076 -3.825 iso= -0.292 + J[15,20](FC) 3.453 3.453 3.453 iso= 3.453 + J[15,20](SD) -0.005 0.122 0.177 iso= 0.098 + J[15,20](SD/FC) -0.158 -0.192 0.350 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) 2.861 2.962 4.845 iso= 3.556 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9455 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9087 -0.8340 2.3765 + 0.1854 -2.9897 -0.3264 + 1.0763 -1.2314 0.7500 +Paramagnetic contribution to J (Hz): + 1.8760 0.7878 -2.2110 + -0.2437 2.8994 0.2017 + -0.9279 1.1430 -0.6271 +Fermi-contact contribution to J (Hz): + -0.4364 0.0000 0.0000 + 0.0000 -0.4364 0.0000 + 0.0000 0.0000 -0.4364 +Spin-dipolar contribution to J (Hz): + -0.0011 -0.0109 0.0163 + 0.0244 0.0151 0.0021 + -0.0391 -0.0038 0.0148 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0502 0.0700 -0.2010 + 0.0700 -0.0244 0.0710 + -0.2010 0.0710 -0.0258 + +Total spin-spin coupling tensor J (Hz): + -0.4200 0.0129 -0.0192 + 0.0361 -0.5360 -0.0517 + -0.0916 -0.0212 -0.3247 + + Diagonalized JT*J matrix: + + J[15,21](DSO) -0.696 -0.363 -3.090 iso= -1.383 + J[15,21](PSO) 0.713 0.452 2.983 iso= 1.383 + J[15,21](FC) -0.436 -0.436 -0.436 iso= -0.436 + J[15,21](SD) 0.022 -0.006 0.013 iso= 0.010 + J[15,21](SD/FC) 0.105 -0.091 -0.014 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) -0.292 -0.445 -0.544 iso= -0.427 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5993 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5277 0.3042 -0.0826 + -0.3919 0.2562 -2.3842 + 0.0261 -0.0776 -0.7529 +Paramagnetic contribution to J (Hz): + 1.4486 -0.3338 0.0973 + 0.3885 -0.1595 2.3046 + -0.0184 -0.0115 0.7318 +Fermi-contact contribution to J (Hz): + 0.2066 0.0000 0.0000 + 0.0000 0.2066 0.0000 + 0.0000 0.0000 0.2066 +Spin-dipolar contribution to J (Hz): + -0.0170 0.0040 -0.0168 + -0.0121 -0.0205 -0.0199 + 0.0070 0.0415 -0.0165 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0069 -0.0080 -0.0065 + -0.0080 -0.0593 -0.0008 + -0.0065 -0.0008 0.0524 + +Total spin-spin coupling tensor J (Hz): + 0.1174 -0.0336 -0.0086 + -0.0235 0.2234 -0.1003 + 0.0082 -0.0484 0.2213 + + Diagonalized JT*J matrix: + + J[15,23](DSO) -1.476 -1.461 0.913 iso= -0.675 + J[15,23](PSO) 1.403 1.411 -0.794 iso= 0.674 + J[15,23](FC) 0.207 0.207 0.207 iso= 0.207 + J[15,23](SD) -0.020 -0.005 -0.029 iso= -0.018 + J[15,23](SD/FC) -0.007 0.006 0.001 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,23](Total) 0.106 0.158 0.298 iso= 0.187 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7598 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9396 0.3913 -1.3283 + 1.0632 -0.5994 -1.2582 + -0.5718 -0.3049 0.0389 +Paramagnetic contribution to J (Hz): + 0.9777 -0.3170 1.2517 + -1.0002 0.5667 1.2190 + 0.4897 0.2477 -0.0429 +Fermi-contact contribution to J (Hz): + 0.0531 0.0000 0.0000 + 0.0000 0.0531 0.0000 + 0.0000 0.0000 0.0531 +Spin-dipolar contribution to J (Hz): + 0.0093 -0.0120 0.0015 + 0.0125 0.0137 -0.0046 + -0.0096 -0.0022 0.0037 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0891 -0.0177 -0.0152 + -0.0177 0.0214 -0.0320 + -0.0152 -0.0320 0.0677 + +Total spin-spin coupling tensor J (Hz): + 0.0114 0.0446 -0.0902 + 0.0578 0.0555 -0.0758 + -0.1069 -0.0914 0.1205 + + Diagonalized JT*J matrix: + + J[15,25](DSO) -1.222 -1.501 1.223 iso= -0.500 + J[15,25](PSO) 1.151 1.451 -1.100 iso= 0.501 + J[15,25](FC) 0.053 0.053 0.053 iso= 0.053 + J[15,25](SD) 0.010 0.003 0.013 iso= 0.009 + J[15,25](SD/FC) 0.010 -0.052 0.042 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,25](Total) 0.001 -0.045 0.232 iso= 0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4573 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1257 1.2356 -2.3623 + 0.8141 1.7837 -6.2182 + 0.1569 0.5535 -1.7494 +Paramagnetic contribution to J (Hz): + 0.7309 -0.9724 2.1456 + -0.5168 -1.3760 5.6745 + -0.5796 -1.6363 0.9784 +Fermi-contact contribution to J (Hz): + 10.6197 0.0000 0.0000 + 0.0000 10.6197 0.0000 + 0.0000 0.0000 10.6197 +Spin-dipolar contribution to J (Hz): + -0.1363 0.1192 -0.1698 + 0.0602 0.0793 -0.4871 + 0.1353 0.3462 0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1100 -0.1050 0.0831 + -0.1050 -0.2114 0.2512 + 0.0831 0.2512 0.1014 + +Total spin-spin coupling tensor J (Hz): + 10.1987 0.2772 -0.3033 + 0.2525 10.8953 -0.7796 + -0.2042 -0.4853 9.9599 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.422 -1.437 3.767 iso= -0.364 + J[16,17](PSO) 2.203 0.958 -2.827 iso= 0.111 + J[16,17](FC) 10.620 10.620 10.620 iso= 10.620 + J[16,17](SD) -0.027 -0.169 0.149 iso= -0.016 + J[16,17](SD/FC) 0.245 0.140 -0.385 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 9.618 10.112 11.324 iso= 10.351 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1086 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1510 -0.0723 -0.7667 + -0.1344 -4.8642 -3.0721 + -0.4137 -2.1310 1.2159 +Paramagnetic contribution to J (Hz): + 4.8510 0.1177 0.5605 + 0.1707 4.7501 2.5549 + 0.2482 1.7626 -1.8654 +Fermi-contact contribution to J (Hz): + 17.9170 0.0000 0.0000 + 0.0000 17.9170 0.0000 + 0.0000 0.0000 17.9170 +Spin-dipolar contribution to J (Hz): + 0.0195 0.1674 0.0441 + 0.1700 0.4026 0.0604 + 0.0307 0.0386 0.2481 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2375 -0.5711 0.1437 + -0.5711 -1.1540 0.3087 + 0.1437 0.3087 0.9165 + +Total spin-spin coupling tensor J (Hz): + 17.8741 -0.3583 -0.0185 + -0.3647 17.0515 -0.1480 + 0.0088 -0.0211 18.4321 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -5.222 -5.068 1.491 iso= -2.933 + J[16,18](PSO) 5.061 4.766 -2.091 iso= 2.579 + J[16,18](FC) 17.917 17.917 17.917 iso= 17.917 + J[16,18](SD) 0.472 -0.045 0.244 iso= 0.223 + J[16,18](SD/FC) -1.317 0.440 0.877 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 16.911 18.009 18.438 iso= 17.786 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2970 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0038 -2.0467 -3.1793 + 0.0375 -1.6180 2.0075 + -0.4926 1.5241 0.8910 +Paramagnetic contribution to J (Hz): + 0.8923 1.8889 3.0256 + -0.2067 1.6420 -1.7667 + 0.3523 -1.3193 -0.8459 +Fermi-contact contribution to J (Hz): + -0.1569 0.0000 0.0000 + 0.0000 -0.1569 0.0000 + 0.0000 0.0000 -0.1569 +Spin-dipolar contribution to J (Hz): + -0.0193 -0.0174 -0.0133 + -0.0060 -0.0176 0.0209 + 0.0262 -0.0314 0.0128 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0355 0.1271 -0.0480 + 0.1271 -0.1930 -0.1087 + -0.0480 -0.1087 0.1575 + +Total spin-spin coupling tensor J (Hz): + -0.2523 -0.0482 -0.2151 + -0.0481 -0.3436 0.1530 + -0.1621 0.0647 0.0584 + + Diagonalized JT*J matrix: + + J[16,19](DSO) 2.892 -2.100 -2.523 iso= -0.577 + J[16,19](PSO) -2.578 1.898 2.369 iso= 0.563 + J[16,19](FC) -0.157 -0.157 -0.157 iso= -0.157 + J[16,19](SD) -0.004 -0.015 -0.005 iso= -0.008 + J[16,19](SD/FC) -0.010 0.038 -0.029 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 0.143 -0.336 -0.345 iso= -0.179 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9474 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9675 0.2718 -0.0454 + 0.1603 -0.6894 3.1670 + -0.0786 1.8188 -0.7871 +Paramagnetic contribution to J (Hz): + 2.8359 -0.2788 0.0306 + -0.1729 0.8199 -2.9830 + 0.0508 -1.6346 0.7886 +Fermi-contact contribution to J (Hz): + -0.2801 0.0000 0.0000 + 0.0000 -0.2801 0.0000 + 0.0000 0.0000 -0.2801 +Spin-dipolar contribution to J (Hz): + 0.0098 0.0346 0.0219 + -0.0141 0.0002 0.0038 + -0.0077 -0.0277 0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2045 0.0694 0.0203 + 0.0694 -0.2084 -0.1314 + 0.0203 -0.1314 0.0039 + +Total spin-spin coupling tensor J (Hz): + -0.1973 0.0969 0.0274 + 0.0427 -0.3579 0.0563 + -0.0151 0.0251 -0.2732 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -2.332 0.210 -2.321 iso= -1.481 + J[16,20](PSO) 2.237 -0.117 2.324 iso= 1.481 + J[16,20](FC) -0.280 -0.280 -0.280 iso= -0.280 + J[16,20](SD) 0.016 -0.007 0.003 iso= 0.004 + J[16,20](SD/FC) 0.192 -0.071 -0.121 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) -0.168 -0.266 -0.395 iso= -0.276 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4862 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3036 -2.1246 -1.5262 + 0.0011 2.2223 1.9570 + 0.5664 -1.9976 1.3190 +Paramagnetic contribution to J (Hz): + -3.3927 1.6288 1.6111 + -0.4766 -1.7796 -2.0764 + -0.4804 1.8553 -1.6735 +Fermi-contact contribution to J (Hz): + 0.1127 0.0000 0.0000 + 0.0000 0.1127 0.0000 + 0.0000 0.0000 0.1127 +Spin-dipolar contribution to J (Hz): + 0.0124 0.0006 0.0301 + -0.0911 -0.0209 -0.0955 + -0.0402 0.1036 -0.0515 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2357 -0.5150 -0.0128 + -0.5150 0.1276 -0.0079 + -0.0128 -0.0079 -0.3632 + +Total spin-spin coupling tensor J (Hz): + 0.2716 -1.0101 0.1022 + -1.0816 0.6620 -0.2228 + 0.0330 -0.0466 -0.6566 + + Diagonalized JT*J matrix: + + J[16,21](DSO) 2.046 1.207 3.592 iso= 2.282 + J[16,21](PSO) -2.394 -1.569 -2.883 iso= -2.282 + J[16,21](FC) 0.113 0.113 0.113 iso= 0.113 + J[16,21](SD) -0.044 -0.050 0.034 iso= -0.020 + J[16,21](SD/FC) -0.304 -0.353 0.657 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) -0.583 -0.653 1.513 iso= 0.092 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5293 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3559 -0.3361 -0.1891 + -0.0625 0.8683 0.9322 + 0.1259 -1.5498 -0.7101 +Paramagnetic contribution to J (Hz): + 0.2992 0.2999 0.2138 + 0.0408 -0.7484 -0.9917 + -0.1157 1.5020 0.6611 +Fermi-contact contribution to J (Hz): + 0.0208 0.0000 0.0000 + 0.0000 0.0208 0.0000 + 0.0000 0.0000 0.0208 +Spin-dipolar contribution to J (Hz): + 0.0047 0.0240 0.0025 + -0.0161 -0.0281 -0.0022 + -0.0075 -0.0026 -0.0140 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0070 -0.0083 0.0029 + -0.0083 0.0254 -0.0130 + 0.0029 -0.0130 -0.0184 + +Total spin-spin coupling tensor J (Hz): + -0.0382 -0.0205 0.0301 + -0.0462 0.1380 -0.0747 + 0.0055 -0.0633 -0.0606 + + Diagonalized JT*J matrix: + + J[16,22](DSO) -0.371 -0.684 0.858 iso= -0.066 + J[16,22](PSO) 0.312 0.620 -0.721 iso= 0.071 + J[16,22](FC) 0.021 0.021 0.021 iso= 0.021 + J[16,22](SD) 0.004 -0.017 -0.025 iso= -0.012 + J[16,22](SD/FC) -0.009 -0.021 0.030 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,22](Total) -0.043 -0.081 0.163 iso= 0.013 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7971 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3163 0.5567 -0.0225 + 0.0621 0.7225 1.3960 + -0.0894 0.4523 -1.2783 +Paramagnetic contribution to J (Hz): + 1.2586 -0.5546 0.0251 + -0.0585 -0.6083 -1.3836 + 0.0963 -0.4236 1.2312 +Fermi-contact contribution to J (Hz): + 0.0869 0.0000 0.0000 + 0.0000 0.0869 0.0000 + 0.0000 0.0000 0.0869 +Spin-dipolar contribution to J (Hz): + -0.0103 0.0007 -0.0208 + 0.0057 0.0009 0.0315 + -0.0017 -0.0138 0.0190 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0026 0.0477 -0.0109 + 0.0477 -0.0260 0.0718 + -0.0109 0.0718 0.0234 + +Total spin-spin coupling tensor J (Hz): + 0.0215 0.0505 -0.0292 + 0.0570 0.1759 0.1157 + -0.0057 0.0866 0.0821 + + Diagonalized JT*J matrix: + + J[16,23](DSO) -1.439 -1.380 0.947 iso= -0.624 + J[16,23](PSO) 1.407 1.342 -0.868 iso= 0.627 + J[16,23](FC) 0.087 0.087 0.087 iso= 0.087 + J[16,23](SD) -0.016 0.013 0.012 iso= 0.003 + J[16,23](SD/FC) -0.058 -0.009 0.067 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,23](Total) -0.019 0.053 0.245 iso= 0.093 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9483 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0511 0.4057 1.0030 + 1.0633 0.4349 0.8102 + -0.3943 -0.2213 -0.3365 +Paramagnetic contribution to J (Hz): + -0.0037 -0.3290 -1.0057 + -0.9919 -0.4325 -0.8122 + 0.4047 0.2335 0.2800 +Fermi-contact contribution to J (Hz): + -0.0026 0.0000 0.0000 + 0.0000 -0.0026 0.0000 + 0.0000 0.0000 -0.0026 +Spin-dipolar contribution to J (Hz): + 0.0063 -0.0057 0.0039 + 0.0116 0.0059 -0.0070 + 0.0012 -0.0065 0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0045 0.0193 0.0230 + 0.0193 0.0172 0.0174 + 0.0230 0.0174 -0.0127 + +Total spin-spin coupling tensor J (Hz): + 0.0466 0.0904 0.0242 + 0.1023 0.0228 0.0084 + 0.0345 0.0232 -0.0663 + + Diagonalized JT*J matrix: + + J[16,25](DSO) -0.431 -0.321 0.902 iso= 0.050 + J[16,25](PSO) 0.376 0.267 -0.800 iso= -0.052 + J[16,25](FC) -0.003 -0.003 -0.003 iso= -0.003 + J[16,25](SD) 0.009 -0.001 0.009 iso= 0.006 + J[16,25](SD/FC) -0.010 -0.013 0.023 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,25](Total) -0.058 -0.070 0.131 iso= 0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.3356 0.5435 1.0261 + -0.0384 -6.8120 1.0051 + 4.3135 9.8427 3.3661 +Paramagnetic contribution to J (Hz): + 5.3556 0.0582 -0.6879 + 0.5633 6.9308 -0.6773 + -3.5243 -8.3136 -1.3050 +Fermi-contact contribution to J (Hz): + 3.1701 0.0000 0.0000 + 0.0000 3.1701 0.0000 + 0.0000 0.0000 3.1701 +Spin-dipolar contribution to J (Hz): + -0.0714 0.3396 -0.3426 + 0.2093 0.5861 -1.0653 + 0.3579 0.8478 0.5252 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.8738 -1.8084 -0.1712 + -1.8084 -1.4325 0.4375 + -0.1712 0.4375 -1.4413 + +Total spin-spin coupling tensor J (Hz): + 4.9924 -0.8670 -0.1757 + -1.0743 2.4425 -0.3000 + 0.9758 2.8144 4.3150 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -8.545 -5.390 4.153 iso= -3.261 + J[17,18](PSO) 8.530 4.527 -2.076 iso= 3.660 + J[17,18](FC) 3.170 3.170 3.170 iso= 3.170 + J[17,18](SD) 0.721 -0.108 0.427 iso= 0.347 + J[17,18](SD/FC) -2.187 3.060 -0.873 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 1.689 5.259 4.801 iso= 3.917 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2779 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3899 -1.8753 -0.4470 + 0.5433 0.5183 0.7796 + 0.1542 1.1504 -0.8228 +Paramagnetic contribution to J (Hz): + 1.3056 1.8260 0.4438 + -0.5630 -0.3864 -0.7171 + -0.1299 -1.1096 0.7452 +Fermi-contact contribution to J (Hz): + 0.2176 0.0000 0.0000 + 0.0000 0.2176 0.0000 + 0.0000 0.0000 0.2176 +Spin-dipolar contribution to J (Hz): + -0.0040 0.0011 -0.0130 + -0.0343 0.0214 -0.0123 + -0.0042 -0.0496 0.0297 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0211 0.0193 -0.0254 + 0.0193 -0.0695 0.0756 + -0.0254 0.0756 0.0484 + +Total spin-spin coupling tensor J (Hz): + 0.1505 -0.0289 -0.0416 + -0.0346 0.3014 0.1259 + -0.0054 0.0669 0.2181 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -1.491 -1.301 1.098 iso= -0.565 + J[17,19](PSO) 1.408 1.247 -0.990 iso= 0.555 + J[17,19](FC) 0.218 0.218 0.218 iso= 0.218 + J[17,19](SD) -0.009 0.056 0.001 iso= 0.016 + J[17,19](SD/FC) 0.018 -0.063 0.045 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 0.143 0.156 0.371 iso= 0.223 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4582 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4516 -1.1105 -0.0268 + 0.4520 0.6962 0.4980 + -0.2716 -1.5392 -0.3584 +Paramagnetic contribution to J (Hz): + 0.3800 1.0926 0.0331 + -0.4878 -0.5712 -0.5549 + 0.2733 1.4822 0.3232 +Fermi-contact contribution to J (Hz): + 0.0172 0.0000 0.0000 + 0.0000 0.0172 0.0000 + 0.0000 0.0000 0.0172 +Spin-dipolar contribution to J (Hz): + -0.0002 -0.0086 0.0052 + 0.0139 -0.0218 -0.0057 + -0.0294 0.0165 -0.0129 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0156 -0.0091 -0.0023 + -0.0091 0.0314 -0.0153 + -0.0023 -0.0153 -0.0157 + +Total spin-spin coupling tensor J (Hz): + -0.0702 -0.0356 0.0092 + -0.0309 0.1518 -0.0780 + -0.0300 -0.0559 -0.0466 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -0.300 -0.751 0.937 iso= -0.038 + J[17,21](PSO) 0.246 0.679 -0.793 iso= 0.044 + J[17,21](FC) 0.017 0.017 0.017 iso= 0.017 + J[17,21](SD) 0.002 -0.012 -0.025 iso= -0.012 + J[17,21](SD/FC) -0.014 -0.022 0.036 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.048 -0.089 0.172 iso= 0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5628 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1873 -2.1627 1.2182 + 0.0183 1.0865 -1.7371 + -0.0146 0.8232 -0.1975 +Paramagnetic contribution to J (Hz): + -0.3062 2.0387 -1.1890 + -0.1313 -0.8608 1.6630 + 0.0738 -0.8902 0.0677 +Fermi-contact contribution to J (Hz): + 0.1178 0.0000 0.0000 + 0.0000 0.1178 0.0000 + 0.0000 0.0000 0.1178 +Spin-dipolar contribution to J (Hz): + 0.0135 0.0026 -0.0131 + 0.0014 0.0465 -0.0176 + -0.0436 0.0187 -0.0027 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0365 -0.1186 0.0184 + -0.1186 -0.0078 -0.0485 + 0.0184 -0.0485 -0.0287 + +Total spin-spin coupling tensor J (Hz): + 0.0489 -0.2400 0.0345 + -0.2301 0.3821 -0.1402 + 0.0339 -0.0968 -0.0434 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -0.702 -0.191 1.969 iso= 0.359 + J[18,19](PSO) 0.532 0.070 -1.702 iso= -0.366 + J[18,19](FC) 0.118 0.118 0.118 iso= 0.118 + J[18,19](SD) 0.035 -0.007 0.029 iso= 0.019 + J[18,19](SD/FC) -0.030 -0.083 0.113 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -0.047 -0.094 0.528 iso= 0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5401 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3345 0.1432 -0.0269 + 0.3017 1.0000 -1.5442 + 0.0772 1.0129 -1.5600 +Paramagnetic contribution to J (Hz): + 1.2596 -0.1294 0.0284 + -0.2915 -0.8482 1.5264 + -0.0693 -1.0609 1.4837 +Fermi-contact contribution to J (Hz): + -0.1570 0.0000 0.0000 + 0.0000 -0.1570 0.0000 + 0.0000 0.0000 -0.1570 +Spin-dipolar contribution to J (Hz): + -0.0102 -0.0007 -0.0062 + -0.0009 -0.0189 -0.0328 + 0.0189 0.0294 -0.0023 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0285 0.0353 0.0228 + 0.0353 0.0474 0.0485 + 0.0228 0.0485 -0.0758 + +Total spin-spin coupling tensor J (Hz): + -0.2137 0.0483 0.0181 + 0.0447 0.0232 -0.0022 + 0.0496 0.0299 -0.3115 + + Diagonalized JT*J matrix: + + J[18,20](DSO) 0.886 -1.271 -1.509 iso= -0.632 + J[18,20](PSO) -0.750 1.211 1.434 iso= 0.632 + J[18,20](FC) -0.157 -0.157 -0.157 iso= -0.157 + J[18,20](SD) -0.019 -0.006 -0.007 iso= -0.010 + J[18,20](SD/FC) 0.072 0.010 -0.082 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 0.032 -0.213 -0.321 iso= -0.167 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7457 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1577 -0.9119 0.8113 + 0.1150 -0.9038 -0.9670 + -0.0206 -1.2828 0.2784 +Paramagnetic contribution to J (Hz): + 1.1014 0.8869 -0.7889 + -0.1442 0.9422 0.8806 + 0.0464 1.2096 -0.2495 +Fermi-contact contribution to J (Hz): + 0.0777 0.0000 0.0000 + 0.0000 0.0777 0.0000 + 0.0000 0.0000 0.0777 +Spin-dipolar contribution to J (Hz): + 0.0115 -0.0058 0.0138 + 0.0285 -0.0037 0.0125 + 0.0199 -0.0210 0.0045 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0155 0.0233 0.0200 + 0.0233 -0.0943 -0.0126 + 0.0200 -0.0126 0.0788 + +Total spin-spin coupling tensor J (Hz): + 0.0485 -0.0075 0.0562 + 0.0227 0.0181 -0.0864 + 0.0657 -0.1069 0.1899 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -1.599 -1.246 1.062 iso= -0.594 + J[18,21](PSO) 1.571 1.185 -0.962 iso= 0.598 + J[18,21](FC) 0.078 0.078 0.078 iso= 0.078 + J[18,21](SD) 0.002 -0.001 0.012 iso= 0.004 + J[18,21](SD/FC) -0.062 0.006 0.056 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.011 0.021 0.246 iso= 0.085 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7878 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.6730 4.1547 -1.6300 + 10.4191 0.1007 -2.6702 + 5.4103 2.8411 -6.9422 +Paramagnetic contribution to J (Hz): + -0.6314 -2.5134 1.3674 + -8.3382 0.4445 2.9500 + -5.1760 -2.1523 6.1746 +Fermi-contact contribution to J (Hz): + -12.7292 0.0000 0.0000 + 0.0000 -12.7292 0.0000 + 0.0000 0.0000 -12.7292 +Spin-dipolar contribution to J (Hz): + 0.4211 -0.0078 -0.6724 + 0.5149 0.2656 0.1707 + -0.0374 0.6461 0.4911 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0771 -1.4868 2.2188 + -1.4868 0.8340 -2.4468 + 2.2188 -2.4468 -0.7566 + +Total spin-spin coupling tensor J (Hz): + -11.3437 0.1466 1.2838 + 1.1090 -11.0845 -1.9963 + 2.4156 -1.1119 -13.7623 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -5.328 8.123 -7.964 iso= -1.723 + J[19,20](PSO) 4.043 -5.484 7.429 iso= 1.996 + J[19,20](FC) -12.729 -12.729 -12.729 iso= -12.729 + J[19,20](SD) -0.282 0.593 0.866 iso= 0.393 + J[19,20](SD/FC) 4.086 -1.083 -3.003 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) -10.211 -10.579 -15.401 iso= -12.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5409 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5730 -0.4609 1.9726 + -0.3832 -2.2921 1.9931 + -3.8051 -1.3882 4.1665 +Paramagnetic contribution to J (Hz): + 2.1605 0.4293 -2.0256 + 0.4300 1.9152 -2.0833 + 3.7520 1.3221 -3.3114 +Fermi-contact contribution to J (Hz): + 4.3104 0.0000 0.0000 + 0.0000 4.3104 0.0000 + 0.0000 0.0000 4.3104 +Spin-dipolar contribution to J (Hz): + 0.1053 0.1425 0.0692 + 0.0185 0.0626 0.0485 + -0.0466 -0.1196 0.1964 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0605 -0.1556 -0.0715 + -0.1556 -0.0647 0.6839 + -0.0715 0.6839 0.1252 + +Total spin-spin coupling tensor J (Hz): + 3.9427 -0.0447 -0.0554 + -0.0902 3.9314 0.6422 + -0.1713 0.4982 5.4870 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -1.958 -2.602 3.862 iso= -0.233 + J[19,21](PSO) 1.734 2.196 -3.166 iso= 0.255 + J[19,21](FC) 4.310 4.310 4.310 iso= 4.310 + J[19,21](SD) 0.115 0.092 0.157 iso= 0.121 + J[19,21](SD/FC) -0.461 -0.059 0.519 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 3.741 3.938 5.683 iso= 4.454 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1741 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6110 -0.0721 0.1244 + 1.2425 -1.7556 -1.4669 + -1.7663 -1.5135 -0.1016 +Paramagnetic contribution to J (Hz): + 2.5060 0.0996 -0.1383 + -1.2072 1.7669 1.3522 + 1.7258 1.3602 0.1747 +Fermi-contact contribution to J (Hz): + -1.5603 0.0000 0.0000 + 0.0000 -1.5603 0.0000 + 0.0000 0.0000 -1.5603 +Spin-dipolar contribution to J (Hz): + -0.0209 -0.0025 -0.0050 + 0.0104 0.0266 0.0007 + 0.0074 0.0176 0.0462 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0257 0.3009 -0.0020 + 0.3009 0.4902 0.3136 + -0.0020 0.3136 -0.5158 + +Total spin-spin coupling tensor J (Hz): + -1.6606 0.3260 -0.0208 + 0.3467 -1.0323 0.1995 + -0.0350 0.1779 -1.9568 + + Diagonalized JT*J matrix: + + J[19,22](DSO) -1.920 -2.191 -0.358 iso= -1.489 + J[19,22](PSO) 1.899 2.097 0.451 iso= 1.483 + J[19,22](FC) -1.560 -1.560 -1.560 iso= -1.560 + J[19,22](SD) 0.026 -0.006 0.033 iso= 0.017 + J[19,22](SD/FC) 0.693 -0.101 -0.592 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) -0.862 -1.762 -2.026 iso= -1.550 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5993 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1810 1.0290 -1.0805 + 2.7567 -0.1529 -2.4413 + -0.7545 0.0875 -1.9920 +Paramagnetic contribution to J (Hz): + 1.0830 -0.8738 1.0282 + -2.6053 0.2943 2.2917 + 0.6526 -0.2850 1.8923 +Fermi-contact contribution to J (Hz): + -2.2920 0.0000 0.0000 + 0.0000 -2.2920 0.0000 + 0.0000 0.0000 -2.2920 +Spin-dipolar contribution to J (Hz): + -0.0055 -0.0537 -0.0036 + 0.0076 -0.0260 -0.0182 + -0.0037 0.0673 -0.0492 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1548 -0.0166 -0.1021 + -0.0166 -0.1755 -0.4958 + -0.1021 -0.4958 0.0207 + +Total spin-spin coupling tensor J (Hz): + -2.2407 0.0848 -0.1580 + 0.1424 -2.3521 -0.6635 + -0.2078 -0.6259 -2.4201 + + Diagonalized JT*J matrix: + + J[19,23](DSO) 1.241 -2.337 -2.229 iso= -1.109 + J[19,23](PSO) -0.973 2.168 2.074 iso= 1.090 + J[19,23](FC) -2.292 -2.292 -2.292 iso= -2.292 + J[19,23](SD) -0.064 0.000 -0.017 iso= -0.027 + J[19,23](SD/FC) 0.423 0.149 -0.572 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,23](Total) -1.665 -2.312 -3.036 iso= -2.338 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1179 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6862 1.6331 2.7196 + 1.0363 -4.0474 2.7164 + 1.7271 3.1953 0.0157 +Paramagnetic contribution to J (Hz): + 3.4983 -1.6019 -2.4449 + -0.9589 3.7242 -2.4847 + -1.5153 -3.1013 0.3048 +Fermi-contact contribution to J (Hz): + 12.7415 0.0000 0.0000 + 0.0000 12.7415 0.0000 + 0.0000 0.0000 12.7415 +Spin-dipolar contribution to J (Hz): + 0.0154 -0.0405 -0.0456 + -0.0232 -0.0177 0.0038 + -0.0412 -0.0020 -0.1212 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3752 0.1199 -0.2238 + 0.1199 0.3236 0.3296 + -0.2238 0.3296 -0.6989 + +Total spin-spin coupling tensor J (Hz): + 12.9442 0.1107 0.0053 + 0.1742 12.7242 0.5650 + -0.0532 0.4215 12.2419 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -3.640 -4.582 0.504 iso= -2.573 + J[20,21](PSO) 3.656 4.305 -0.433 iso= 2.509 + J[20,21](FC) 12.741 12.741 12.741 iso= 12.741 + J[20,21](SD) -0.094 0.040 -0.069 iso= -0.041 + J[20,21](SD/FC) -0.738 0.374 0.364 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 11.925 12.878 13.107 iso= 12.637 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7496 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5823 0.0262 0.6113 + -0.3653 -3.1523 -1.7767 + 0.7736 0.3492 1.2135 +Paramagnetic contribution to J (Hz): + 2.4214 -0.0578 -0.6200 + 0.3140 3.0237 1.5616 + -0.7777 -0.5043 -1.1408 +Fermi-contact contribution to J (Hz): + -0.1162 0.0000 0.0000 + 0.0000 -0.1162 0.0000 + 0.0000 0.0000 -0.1162 +Spin-dipolar contribution to J (Hz): + 0.0050 -0.0170 0.0212 + 0.0220 0.0239 0.0611 + -0.0285 -0.0596 -0.0072 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2928 -0.0762 -0.1035 + -0.0762 0.0140 0.1062 + -0.1035 0.1062 -0.3071 + +Total spin-spin coupling tensor J (Hz): + 0.0207 -0.1248 -0.0909 + -0.1055 -0.2068 -0.0478 + -0.1360 -0.1084 -0.3577 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -2.721 -1.342 -0.458 iso= -1.507 + J[20,22](PSO) 2.576 1.432 0.297 iso= 1.435 + J[20,22](FC) -0.116 -0.116 -0.116 iso= -0.116 + J[20,22](SD) 0.006 0.015 0.001 iso= 0.007 + J[20,22](SD/FC) 0.336 -0.173 -0.163 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 0.081 -0.185 -0.440 iso= -0.181 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4586 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3639 0.4262 -1.6265 + -0.6337 1.3142 -4.5315 + 0.2266 1.0839 2.2872 +Paramagnetic contribution to J (Hz): + -1.7767 -0.4338 1.5285 + 0.6578 -1.2332 3.8643 + -0.3544 -1.7511 -2.0752 +Fermi-contact contribution to J (Hz): + -0.4219 0.0000 0.0000 + 0.0000 -0.4219 0.0000 + 0.0000 0.0000 -0.4219 +Spin-dipolar contribution to J (Hz): + 0.0158 0.0278 0.0420 + 0.0653 0.1132 0.0447 + 0.0004 -0.0950 0.1160 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1940 -0.0598 -0.2072 + -0.0598 0.0242 -0.5721 + -0.2072 -0.5721 0.1695 + +Total spin-spin coupling tensor J (Hz): + -1.0129 -0.0396 -0.2632 + 0.0297 -0.2036 -1.1945 + -0.3346 -1.3343 0.0755 + + Diagonalized JT*J matrix: + + J[20,23](DSO) 1.428 3.353 0.184 iso= 1.655 + J[20,23](PSO) -1.806 -2.688 -0.591 iso= -1.695 + J[20,23](FC) -0.422 -0.422 -0.422 iso= -0.422 + J[20,23](SD) -0.009 0.133 0.121 iso= 0.082 + J[20,23](SD/FC) -0.119 0.551 -0.432 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) -0.928 0.927 -1.139 iso= -0.380 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6627 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3469 -0.9528 -0.8981 + 0.8251 -0.0614 -0.3449 + -0.4407 0.5197 0.8255 +Paramagnetic contribution to J (Hz): + -0.2649 0.9522 0.8245 + -0.8364 -0.0149 0.3528 + 0.3723 -0.5207 -0.8497 +Fermi-contact contribution to J (Hz): + -0.0061 0.0000 0.0000 + 0.0000 -0.0061 0.0000 + 0.0000 0.0000 -0.0061 +Spin-dipolar contribution to J (Hz): + 0.0052 0.0047 -0.0033 + -0.0054 0.0011 0.0011 + -0.0038 0.0006 0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0126 -0.0154 -0.0527 + -0.0154 -0.0291 0.0061 + -0.0527 0.0061 0.0164 + +Total spin-spin coupling tensor J (Hz): + 0.0937 -0.0113 -0.1296 + -0.0321 -0.1104 0.0151 + -0.1249 0.0057 -0.0107 + + Diagonalized JT*J matrix: + + J[20,25](DSO) 0.004 -0.001 1.108 iso= 0.370 + J[20,25](PSO) -0.060 -0.073 -0.996 iso= -0.376 + J[20,25](FC) -0.006 -0.006 -0.006 iso= -0.006 + J[20,25](SD) 0.000 0.001 0.008 iso= 0.003 + J[20,25](SD/FC) -0.033 -0.028 0.060 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,25](Total) -0.094 -0.107 0.174 iso= -0.009 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4515 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4864 0.0441 0.0676 + 2.3439 2.7484 1.3751 + -2.5213 -4.9487 -2.5850 +Paramagnetic contribution to J (Hz): + 0.9837 0.3071 -0.5447 + -2.1557 -2.0798 -2.1799 + 2.2453 4.6465 1.6517 +Fermi-contact contribution to J (Hz): + 10.6626 0.0000 0.0000 + 0.0000 10.6626 0.0000 + 0.0000 0.0000 10.6626 +Spin-dipolar contribution to J (Hz): + -0.1246 -0.0325 0.1786 + 0.2228 0.1061 0.3284 + -0.1348 -0.4683 -0.0152 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1032 -0.1215 0.0606 + -0.1215 -0.2958 0.1631 + 0.0606 0.1631 0.1922 + +Total spin-spin coupling tensor J (Hz): + 10.1384 0.1972 -0.2379 + 0.2894 11.1416 -0.3133 + -0.3502 -0.6073 9.9063 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -3.523 -1.526 3.726 iso= -0.441 + J[21,22](PSO) 2.300 1.043 -2.788 iso= 0.185 + J[21,22](FC) 10.663 10.663 10.663 iso= 10.663 + J[21,22](SD) -0.022 -0.172 0.160 iso= -0.011 + J[21,22](SD/FC) 0.239 0.142 -0.381 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) 9.656 10.150 11.380 iso= 10.395 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1061 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.7054 2.5487 1.1032 + 3.0512 -0.5739 2.8662 + 0.8785 2.1096 -4.7396 +Paramagnetic contribution to J (Hz): + 3.3535 -2.4858 -1.3330 + -2.9356 0.6720 -3.0063 + -1.1570 -2.3892 3.9432 +Fermi-contact contribution to J (Hz): + 17.9146 0.0000 0.0000 + 0.0000 17.9146 0.0000 + 0.0000 0.0000 17.9146 +Spin-dipolar contribution to J (Hz): + 0.0142 0.0820 0.0768 + 0.0716 0.2759 -0.1549 + 0.0941 -0.1254 0.3859 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5108 -0.0633 0.3041 + -0.0633 -0.5996 1.0823 + 0.3041 1.0823 0.0885 + +Total spin-spin coupling tensor J (Hz): + 18.0877 0.0815 0.1511 + 0.1240 17.6889 0.7872 + 0.1197 0.6773 17.5926 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -5.220 -5.145 1.346 iso= -3.006 + J[21,23](PSO) 5.062 4.843 -1.936 iso= 2.656 + J[21,23](FC) 17.915 17.915 17.915 iso= 17.915 + J[21,23](SD) 0.474 -0.043 0.245 iso= 0.225 + J[21,23](SD/FC) -1.324 0.441 0.883 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) 16.906 18.011 18.452 iso= 17.790 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7818 -0.7223 6.2894 + 2.1391 -8.1846 7.8193 + 3.0515 -0.5490 3.1236 +Paramagnetic contribution to J (Hz): + 4.2120 1.1196 -4.8139 + -1.3546 8.0486 -6.7854 + -2.0316 0.4384 -1.2142 +Fermi-contact contribution to J (Hz): + 3.3002 0.0000 0.0000 + 0.0000 3.3002 0.0000 + 0.0000 0.0000 3.3002 +Spin-dipolar contribution to J (Hz): + -0.0201 -0.0491 0.5138 + 0.5657 0.6107 0.7581 + -0.2065 -1.0546 0.4511 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.4694 -1.7073 -1.2185 + -1.7073 -1.4843 0.8268 + -1.2185 0.8268 -0.9850 + +Total spin-spin coupling tensor J (Hz): + 5.1796 -1.3592 0.7708 + -0.3571 2.2907 2.6188 + -0.4050 -0.3384 4.6757 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -8.558 -6.449 5.165 iso= -3.281 + J[22,23](PSO) 8.540 5.288 -2.782 iso= 3.682 + J[22,23](FC) 3.300 3.300 3.300 iso= 3.300 + J[22,23](SD) 0.723 -0.162 0.481 iso= 0.347 + J[22,23](SD/FC) -2.201 3.468 -1.267 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 1.804 5.445 4.897 iso= 4.049 + + + +----------------------------------------------------------- + NUCLEUS A = H 23 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4152 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6298 -1.0494 -0.3431 + 0.6580 0.7927 0.2138 + -0.2713 0.2869 1.0052 +Paramagnetic contribution to J (Hz): + -0.5350 0.9658 0.3393 + -0.7338 -0.8301 -0.2039 + 0.2614 -0.2783 -1.0680 +Fermi-contact contribution to J (Hz): + 0.0027 0.0000 0.0000 + 0.0000 0.0027 0.0000 + 0.0000 0.0000 0.0027 +Spin-dipolar contribution to J (Hz): + 0.0041 0.0025 -0.0013 + -0.0130 0.0031 0.0007 + 0.0056 0.0043 -0.0016 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0416 -0.0563 -0.0342 + -0.0563 -0.0039 0.0141 + -0.0342 0.0141 -0.0377 + +Total spin-spin coupling tensor J (Hz): + 0.1431 -0.1374 -0.0393 + -0.1452 -0.0355 0.0248 + -0.0385 0.0271 -0.0993 + + Diagonalized JT*J matrix: + + J[23,25](DSO) 0.890 0.604 0.933 iso= 0.809 + J[23,25](PSO) -0.950 -0.681 -0.802 iso= -0.811 + J[23,25](FC) 0.003 0.003 0.003 iso= 0.003 + J[23,25](SD) 0.001 -0.003 0.008 iso= 0.002 + J[23,25](SD/FC) -0.048 -0.037 0.086 iso= -0.000 + --------------- --------------- --------------- --------------- + J[23,25](Total) -0.104 -0.115 0.227 iso= 0.003 + + + +----------------------------------------------------------- + NUCLEUS A = H 24 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8747 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.3306 -0.5971 -2.0176 + -9.0306 -6.9296 2.1172 + 1.9574 0.3336 -7.0553 +Paramagnetic contribution to J (Hz): + -2.0648 0.1810 1.4735 + 7.4873 6.9207 -2.3684 + -1.9699 -0.8233 6.0552 +Fermi-contact contribution to J (Hz): + 2.5624 0.0000 0.0000 + 0.0000 2.5624 0.0000 + 0.0000 0.0000 2.5624 +Spin-dipolar contribution to J (Hz): + 0.4825 0.9009 -0.5631 + -0.8957 0.5496 -0.1542 + 0.2808 -0.5333 0.0129 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2374 0.1168 0.9618 + 0.1168 -1.1122 2.1829 + 0.9618 2.1829 2.3496 + +Total spin-spin coupling tensor J (Hz): + 4.0733 0.6015 -0.1453 + -2.3222 1.9910 1.7775 + 1.2301 1.1598 3.9249 + + Diagonalized JT*J matrix: + + J[24,25](DSO) -8.180 -6.487 5.013 iso= -3.218 + J[24,25](PSO) 8.227 5.253 -2.569 iso= 3.637 + J[24,25](FC) 2.562 2.562 2.562 iso= 2.562 + J[24,25](SD) 0.721 -0.179 0.503 iso= 0.348 + J[24,25](SD/FC) -2.187 3.580 -1.393 iso= -0.000 + --------------- --------------- --------------- --------------- + J[24,25](Total) 1.144 4.729 4.116 iso= 3.330 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 4.042 3.854 -0.662 -0.643 0.046 + 11 H 4.042 0.000 -20.467 14.033 3.764 -0.236 + 12 H 3.854 -20.467 0.000 3.598 14.031 -0.251 + 13 H -0.662 14.033 3.598 0.000 -13.435 12.914 + 14 H -0.643 3.764 14.031 -13.435 0.000 2.802 + 15 H 0.046 -0.236 -0.251 12.914 2.802 0.000 + 16 H 0.000 -0.040 0.018 -0.211 -0.244 11.210 + 17 H 0.000 -0.001 0.043 -0.001 0.000 -0.159 + 18 H 0.000 0.031 0.041 0.067 -0.138 -0.499 + 19 H 0.000 -0.063 -0.061 -0.559 -0.004 4.656 + 20 H 0.000 0.061 0.051 -0.268 -0.200 3.556 + 21 H 0.000 0.000 -0.009 0.006 -0.041 -0.427 + 22 H 0.000 0.000 0.000 0.024 -0.018 0.000 + 23 H 0.000 0.000 0.000 0.065 0.062 0.187 + 24 H 11.184 -2.574 -2.743 -0.028 -0.022 0.000 + 25 H 18.497 -2.767 -2.905 -0.228 -0.168 0.062 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 0.000 0.000 0.000 + 11 H -0.040 -0.001 0.031 -0.063 0.061 0.000 + 12 H 0.018 0.043 0.041 -0.061 0.051 -0.009 + 13 H -0.211 -0.001 0.067 -0.559 -0.268 0.006 + 14 H -0.244 0.000 -0.138 -0.004 -0.200 -0.041 + 15 H 11.210 -0.159 -0.499 4.656 3.556 -0.427 + 16 H 0.000 10.351 17.786 -0.179 -0.276 0.092 + 17 H 10.351 0.000 3.917 0.223 0.000 0.012 + 18 H 17.786 3.917 0.000 0.129 -0.167 0.085 + 19 H -0.179 0.223 0.129 0.000 -12.063 4.454 + 20 H -0.276 0.000 -0.167 -12.063 0.000 12.637 + 21 H 0.092 0.012 0.085 4.454 12.637 0.000 + 22 H 0.013 0.000 0.000 -1.550 -0.181 10.395 + 23 H 0.093 0.000 0.000 -2.338 -0.380 17.790 + 24 H 0.000 0.000 0.000 0.000 0.000 0.000 + 25 H 0.001 0.000 0.000 0.000 -0.009 0.000 + 22 H 23 H 24 H 25 H + 10 H 0.000 0.000 11.184 18.497 + 11 H 0.000 0.000 -2.574 -2.767 + 12 H 0.000 0.000 -2.743 -2.905 + 13 H 0.024 0.065 -0.028 -0.228 + 14 H -0.018 0.062 -0.022 -0.168 + 15 H 0.000 0.187 0.000 0.062 + 16 H 0.013 0.093 0.000 0.001 + 17 H 0.000 0.000 0.000 0.000 + 18 H 0.000 0.000 0.000 0.000 + 19 H -1.550 -2.338 0.000 0.000 + 20 H -0.181 -0.380 0.000 -0.009 + 21 H 10.395 17.790 0.000 0.000 + 22 H 0.000 4.049 0.000 0.000 + 23 H 4.049 0.000 0.000 0.003 + 24 H 0.000 0.000 0.000 3.330 + 25 H 0.000 0.003 3.330 0.000 + +NMR spin-spin coupling calculation done in 9.3 sec + +Maximum memory used throughout the entire PROP-calculation: 242.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 329.309 sec (= 5.488 min) +Startup calculation ... 11.723 sec (= 0.195 min) 3.6 % +SCF iterations ... 115.413 sec (= 1.924 min) 35.0 % +Property integrals ... 11.946 sec (= 0.199 min) 3.6 % +SCF Response ... 179.813 sec (= 2.997 min) 54.6 % +Property calculations ... 10.413 sec (= 0.174 min) 3.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 5 minutes 30 seconds 181 msec