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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# 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 14:22:21 2026
* Host name: algochem-pc1
* Process ID: 77383
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.282562 0.600196 -0.708633
C -0.940355 1.280292 -0.686940
C -0.093078 0.900571 0.543037
C 1.380574 1.380150 0.432748
C 2.362883 0.246297 0.077942
C 1.752132 -0.728866 -0.934656
C 0.480008 -1.409251 -0.371740
C -0.163326 -0.622975 0.794548
C -1.613627 -1.065583 1.049531
C -2.588257 -0.451575 0.078385
H -3.040882 0.991649 -1.408477
H -0.390005 1.043928 -1.628109
H -1.075092 2.384674 -0.717035
H -0.564458 1.398982 1.418332
H 1.698816 1.856751 1.383236
H 1.444062 2.177869 -0.339351
H 3.309247 0.674649 -0.313026
H 2.642644 -0.313899 0.996948
H 2.497938 -1.493807 -1.234282
H 1.508934 -0.168109 -1.863499
H -0.268063 -1.544842 -1.181245
H 0.720529 -2.431136 -0.008703
H 0.423599 -0.834332 1.714574
H -1.918329 -0.802286 2.089477
H -1.685486 -2.175562 1.004213
H -3.597849 -0.893783 0.022215
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122
1 C 6.0000 0 12.011 -1.777013 2.419401 -1.298128
2 C 6.0000 0 12.011 -0.175892 1.701833 1.026191
3 C 6.0000 0 12.011 2.608907 2.608106 0.817775
4 C 6.0000 0 12.011 4.465202 0.465434 0.147289
5 C 6.0000 0 12.011 3.311050 -1.377357 -1.766244
6 C 6.0000 0 12.011 0.907084 -2.663098 -0.702487
7 C 6.0000 0 12.011 -0.308641 -1.177252 1.501478
8 C 6.0000 0 12.011 -3.049313 -2.013660 1.983326
9 C 6.0000 0 12.011 -4.891097 -0.853353 0.148126
10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636
11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076680
12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000
13 H 1.0000 0 1.008 -1.066671 2.643693 2.680259
14 H 1.0000 0 1.008 3.210297 3.508751 2.613937
15 H 1.0000 0 1.008 2.728882 4.115576 -0.641280
16 H 1.0000 0 1.008 6.253571 1.274902 -0.591533
17 H 1.0000 0 1.008 4.993873 -0.593183 1.883959
18 H 1.0000 0 1.008 4.720419 -2.822886 -2.332455
19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521503
20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230
21 H 1.0000 0 1.008 1.361602 -4.594181 -0.016446
22 H 1.0000 0 1.008 0.800486 -1.576659 3.240075
23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539
24 H 1.0000 0 1.008 -3.185107 -4.111216 1.897688
25 H 1.0000 0 1.008 -6.798949 -1.689005 0.041980
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504832477824 0.00000000 0.00000000
C 2 1 0 1.541074226992 112.98732976 0.00000000
C 3 2 1 1.553644070521 112.87818773 169.02680839
C 4 3 2 1.541570917839 113.18514374 256.70163171
C 5 4 3 1.532747327570 111.47492647 38.27180864
C 6 5 4 1.548579233574 111.51321751 298.88599209
C 3 2 1 1.545763558485 110.34892845 44.13891784
C 8 3 2 1.537625169719 110.70527420 299.97898852
C 1 2 3 1.348728661292 123.10552869 345.49368560
H 1 2 3 1.103660408797 117.49592865 165.60288335
H 2 1 3 1.115594975588 109.39601939 123.52597967
H 2 1 3 1.112977704232 109.88199187 237.47657632
H 3 2 1 1.112094405321 106.54167032 288.18096701
H 4 3 2 1.109889148478 110.10424682 134.06377394
H 4 3 2 1.111990645152 108.95857142 18.59809640
H 5 4 3 1.109930733615 109.90888494 161.32637808
H 5 4 3 1.112051169494 109.91451007 277.28843702
H 6 5 4 1.109566159809 110.43702650 175.83316122
H 6 5 4 1.111909618135 108.55224967 60.49278442
H 7 6 5 1.110537475886 110.00066987 143.44229574
H 7 6 5 1.110808339920 110.18895520 259.67262473
H 8 3 2 1.111575718406 107.34258192 182.54111242
H 9 8 3 1.115193392165 110.14450134 282.51642479
H 9 8 3 1.113225411786 109.94670462 167.49782819
H 10 1 2 1.103620854564 119.34783629 179.09805525
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843721260518 0.00000000 0.00000000
C 2 1 0 2.912208241059 112.98732976 0.00000000
C 3 2 1 2.935961802876 112.87818773 169.02680839
C 4 3 2 2.913146850733 113.18514374 256.70163171
C 5 4 3 2.896472681608 111.47492647 38.27180864
C 6 5 4 2.926390648133 111.51321751 298.88599209
C 3 2 1 2.921069793333 110.34892845 44.13891784
C 8 3 2 2.905690467393 110.70527420 299.97898852
C 1 2 3 2.548727798812 123.10552869 345.49368560
H 1 2 3 2.085615917477 117.49592865 165.60288335
H 2 1 3 2.108168980240 109.39601939 123.52597967
H 2 1 3 2.103223054159 109.88199187 237.47657632
H 3 2 1 2.101553861122 106.54167032 288.18096701
H 4 3 2 2.097386529634 110.10424682 134.06377394
H 4 3 2 2.101357782820 108.95857142 18.59809640
H 5 4 3 2.097465114155 109.90888494 161.32637808
H 5 4 3 2.101472157251 109.91451007 277.28843702
H 6 5 4 2.096776169505 110.43702650 175.83316122
H 6 5 4 2.101204663949 108.55224967 60.49278442
H 7 6 5 2.098611690881 110.00066987 143.44229574
H 7 6 5 2.099123549724 110.18895520 259.67262473
H 8 3 2 2.100573684904 107.34258192 182.54111242
H 9 8 3 2.107410097551 110.14450134 282.51642479
H 9 8 3 2.103691153597 109.94670462 167.49782819
H 10 1 2 2.085541170810 119.34783629 179.09805525
---------------------
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 ... 84094
Total number of primitive shell pairs ... 225149
Primitive shell pairs kept ... 123262
la=0 lb=0: 12682 shell pairs
la=1 lb=0: 20305 shell pairs
la=1 lb=1: 8245 shell pairs
la=2 lb=0: 12364 shell pairs
la=2 lb=1: 9974 shell pairs
la=2 lb=2: 3048 shell pairs
la=3 lb=0: 5724 shell pairs
la=3 lb=1: 4628 shell pairs
la=3 lb=2: 2783 shell pairs
la=3 lb=3: 697 shell pairs
la=4 lb=0: 1396 shell pairs
la=4 lb=1: 1137 shell pairs
la=4 lb=2: 714 shell pairs
la=4 lb=3: 349 shell pairs
la=4 lb=4: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 1538 fit in memory
:Max Core in MB = 4096.00
MB in use = 108.34
MB left = 3987.66
MB needed = 36.12
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 3.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.0 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173212987654 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.469e-06
Time for diagonalization ... 0.279 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.192 sec
Total time needed ... 0.486 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 ... 115056
Total number of batches ... 1812
Average number of points per batch ... 63
Average number of grid points per atom ... 4425
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 13.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 224.8 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 .... 560.1732129877 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 ( 0.6 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.7 sec)
promolecular density results
# of electrons = 75.994861385
EX = -55.847460612
EC = -2.514631645
EX+EC = -58.362092257
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.3 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 2.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 3.3 sec
Maximum memory used throughout the entire GUESS-calculation: 191.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -390.0321208989934121 0.00e+00 7.55e-04 2.64e-02 1.50e-01 0.700 11.5
2 -390.1719842707564112 -1.40e-01 5.78e-04 1.92e-02 6.66e-02 0.700 13.8
***Turning on AO-DIIS***
3 -390.2169180716184655 -4.49e-02 2.44e-04 6.50e-03 1.84e-02 0.700 12.9
4 -390.2446042064608491 -2.77e-02 4.26e-04 1.20e-02 1.24e-02 0.000 8.0
5 -390.3091231604416862 -6.45e-02 1.22e-04 5.64e-03 6.77e-03 0.000 6.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -390.3098890870961668 -7.66e-04 4.16e-05 8.94e-04 1.60e-03 6.8
*** Restarting incremental Fock matrix formation ***
7 -390.3099486297408021 -5.95e-05 5.47e-05 1.05e-03 2.73e-04 9.0
8 -390.3099495771605234 -9.47e-07 1.67e-05 3.64e-04 4.63e-04 8.5
9 -390.3099543990267648 -4.82e-06 1.66e-05 3.22e-04 3.04e-04 7.9
10 -390.3099539349791485 4.64e-07 4.13e-06 1.50e-04 2.70e-04 7.8
11 -390.3099559511896359 -2.02e-06 7.70e-06 1.50e-04 5.90e-05 8.2
12 -390.3099562456970943 -2.95e-07 2.93e-06 6.32e-05 2.45e-05 7.2
13 -390.3099558596744600 3.86e-07 3.17e-06 9.07e-05 4.99e-06 7.4
14 -390.3099557576603047 1.02e-07 1.22e-06 3.56e-05 4.95e-06 7.2
15 -390.3099561971934008 -4.40e-07 3.50e-06 1.65e-04 6.98e-07 6.3
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -390.30995586993674 Eh -10620.87385 eV
Components:
Nuclear Repulsion : 560.17321298765364 Eh 15243.08807 eV
Electronic Energy : -950.48316885759039 Eh -25863.96192 eV
One Electron Energy: -1636.82521853496451 Eh -44540.27858 eV
Two Electron Energy: 686.34204967737412 Eh 18676.31666 eV
Virial components:
Potential Energy : -778.33047527018311 Eh -21179.44897 eV
Kinetic Energy : 388.02051940024637 Eh 10558.57512 eV
Virial Ratio : 2.00590029742043
DFT components:
N(Alpha) : 38.000096133665 electrons
N(Beta) : 38.000096133665 electrons
N(Total) : 76.000192267330 electrons
E(X) : -57.205279282726 Eh
E(C) : -2.498818875358 Eh
E(XC) : -59.704098158085 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.3953e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6465e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5033e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6042e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.9779e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3108e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.886657 -269.0296
1 2.0000 -9.886149 -269.0158
2 2.0000 -9.884743 -268.9775
3 2.0000 -9.883905 -268.9547
4 2.0000 -9.880120 -268.8517
5 2.0000 -9.880048 -268.8498
6 2.0000 -9.879821 -268.8436
7 2.0000 -9.879482 -268.8344
8 2.0000 -9.879428 -268.8329
9 2.0000 -9.877459 -268.7793
10 2.0000 -0.771551 -20.9950
11 2.0000 -0.718739 -19.5579
12 2.0000 -0.684611 -18.6292
13 2.0000 -0.658750 -17.9255
14 2.0000 -0.640180 -17.4202
15 2.0000 -0.566261 -15.4088
16 2.0000 -0.540661 -14.7121
17 2.0000 -0.535498 -14.5716
18 2.0000 -0.477280 -12.9874
19 2.0000 -0.448057 -12.1922
20 2.0000 -0.441577 -12.0159
21 2.0000 -0.410550 -11.1716
22 2.0000 -0.400688 -10.9033
23 2.0000 -0.382154 -10.3989
24 2.0000 -0.375596 -10.2205
25 2.0000 -0.363879 -9.9016
26 2.0000 -0.347561 -9.4576
27 2.0000 -0.340706 -9.2711
28 2.0000 -0.330570 -8.9953
29 2.0000 -0.318171 -8.6579
30 2.0000 -0.308469 -8.3939
31 2.0000 -0.300914 -8.1883
32 2.0000 -0.295753 -8.0478
33 2.0000 -0.287295 -7.8177
34 2.0000 -0.255001 -6.9389
35 2.0000 -0.249633 -6.7929
36 2.0000 -0.246911 -6.7188
37 2.0000 -0.209352 -5.6968
38 0.0000 -0.023138 -0.6296
39 0.0000 -0.013494 -0.3672
40 0.0000 -0.004022 -0.1095
41 0.0000 0.000501 0.0136
42 0.0000 0.004888 0.1330
43 0.0000 0.022215 0.6045
44 0.0000 0.024915 0.6780
45 0.0000 0.028415 0.7732
46 0.0000 0.033074 0.9000
47 0.0000 0.035476 0.9653
48 0.0000 0.049022 1.3340
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.139479
1 C : -0.193076
2 C : -0.040214
3 C : -0.267331
4 C : -0.227371
5 C : -0.233249
6 C : -0.245726
7 C : 0.058650
8 C : -0.237613
9 C : -0.135571
10 H : 0.089021
11 H : 0.106628
12 H : 0.081369
13 H : 0.136078
14 H : 0.094315
15 H : 0.108274
16 H : 0.085504
17 H : 0.124744
18 H : 0.088552
19 H : 0.120060
20 H : 0.132738
21 H : 0.078389
22 H : 0.141073
23 H : 0.089043
24 H : 0.091294
25 H : 0.093896
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.168257 s : 3.168257
pz : 0.966541 p : 2.863431
px : 0.942239
py : 0.954651
dz2 : 0.013465 d : 0.099411
dxz : 0.025183
dyz : 0.011434
dx2y2 : 0.024443
dxy : 0.024886
f0 : 0.000918 f : 0.007903
f+1 : 0.000423
f-1 : 0.001355
f+2 : 0.001127
f-2 : 0.001498
f+3 : 0.001643
f-3 : 0.000940
g0 : 0.000034 g : 0.000478
g+1 : 0.000023
g-1 : 0.000045
g+2 : 0.000058
g-2 : 0.000060
g+3 : 0.000042
g-3 : 0.000094
g+4 : 0.000057
g-4 : 0.000064
1 C s : 3.270910 s : 3.270910
pz : 0.939543 p : 2.797129
px : 0.890717
py : 0.966869
dz2 : 0.027957 d : 0.117629
dxz : 0.031696
dyz : 0.011448
dx2y2 : 0.031422
dxy : 0.015106
f0 : 0.001186 f : 0.006963
f+1 : 0.001005
f-1 : 0.000796
f+2 : 0.000867
f-2 : 0.001023
f+3 : 0.001158
f-3 : 0.000928
g0 : 0.000041 g : 0.000445
g+1 : 0.000087
g-1 : 0.000020
g+2 : 0.000072
g-2 : 0.000052
g+3 : 0.000012
g-3 : 0.000036
g+4 : 0.000070
g-4 : 0.000054
2 C s : 3.165908 s : 3.165908
pz : 0.929294 p : 2.706498
px : 0.875553
py : 0.901651
dz2 : 0.025685 d : 0.157990
dxz : 0.033562
dyz : 0.032170
dx2y2 : 0.031160
dxy : 0.035414
f0 : 0.001497 f : 0.009373
f+1 : 0.000980
f-1 : 0.000984
f+2 : 0.001558
f-2 : 0.001317
f+3 : 0.001830
f-3 : 0.001208
g0 : 0.000041 g : 0.000444
g+1 : 0.000059
g-1 : 0.000040
g+2 : 0.000063
g-2 : 0.000055
g+3 : 0.000025
g-3 : 0.000044
g+4 : 0.000057
g-4 : 0.000061
3 C s : 3.287159 s : 3.287159
pz : 1.032006 p : 2.866315
px : 0.883421
py : 0.950888
dz2 : 0.013961 d : 0.106566
dxz : 0.021435
dyz : 0.023554
dx2y2 : 0.026808
dxy : 0.020810
f0 : 0.000762 f : 0.006864
f+1 : 0.000650
f-1 : 0.000896
f+2 : 0.000998
f-2 : 0.000793
f+3 : 0.001432
f-3 : 0.001334
g0 : 0.000039 g : 0.000426
g+1 : 0.000032
g-1 : 0.000062
g+2 : 0.000049
g-2 : 0.000057
g+3 : 0.000031
g-3 : 0.000038
g+4 : 0.000061
g-4 : 0.000056
4 C s : 3.261736 s : 3.261736
pz : 0.972243 p : 2.842643
px : 0.946557
py : 0.923843
dz2 : 0.020571 d : 0.115380
dxz : 0.016531
dyz : 0.033064
dx2y2 : 0.023675
dxy : 0.021539
f0 : 0.000767 f : 0.007170
f+1 : 0.000689
f-1 : 0.001283
f+2 : 0.000992
f-2 : 0.001244
f+3 : 0.000874
f-3 : 0.001322
g0 : 0.000028 g : 0.000441
g+1 : 0.000033
g-1 : 0.000063
g+2 : 0.000027
g-2 : 0.000082
g+3 : 0.000058
g-3 : 0.000063
g+4 : 0.000035
g-4 : 0.000052
5 C s : 3.261945 s : 3.261945
pz : 0.958050 p : 2.850261
px : 0.926284
py : 0.965927
dz2 : 0.021461 d : 0.113584
dxz : 0.021452
dyz : 0.023319
dx2y2 : 0.015738
dxy : 0.031614
f0 : 0.000706 f : 0.007028
f+1 : 0.001051
f-1 : 0.001083
f+2 : 0.001100
f-2 : 0.001067
f+3 : 0.001109
f-3 : 0.000912
g0 : 0.000025 g : 0.000432
g+1 : 0.000028
g-1 : 0.000066
g+2 : 0.000032
g-2 : 0.000077
g+3 : 0.000060
g-3 : 0.000064
g+4 : 0.000047
g-4 : 0.000032
6 C s : 3.270024 s : 3.270024
pz : 0.949739 p : 2.858266
px : 0.951497
py : 0.957030
dz2 : 0.019422 d : 0.110049
dxz : 0.033846
dyz : 0.015698
dx2y2 : 0.026127
dxy : 0.014956
f0 : 0.001013 f : 0.006962
f+1 : 0.001085
f-1 : 0.000719
f+2 : 0.001425
f-2 : 0.000916
f+3 : 0.001035
f-3 : 0.000769
g0 : 0.000029 g : 0.000425
g+1 : 0.000042
g-1 : 0.000035
g+2 : 0.000061
g-2 : 0.000056
g+3 : 0.000062
g-3 : 0.000073
g+4 : 0.000032
g-4 : 0.000034
7 C s : 3.113101 s : 3.113101
pz : 0.935326 p : 2.656265
px : 0.847205
py : 0.873734
dz2 : 0.031722 d : 0.161942
dxz : 0.038358
dyz : 0.026566
dx2y2 : 0.034211
dxy : 0.031086
f0 : 0.001182 f : 0.009586
f+1 : 0.001349
f-1 : 0.001060
f+2 : 0.001917
f-2 : 0.000787
f+3 : 0.002009
f-3 : 0.001283
g0 : 0.000037 g : 0.000455
g+1 : 0.000061
g-1 : 0.000043
g+2 : 0.000075
g-2 : 0.000044
g+3 : 0.000032
g-3 : 0.000047
g+4 : 0.000058
g-4 : 0.000059
8 C s : 3.296536 s : 3.296536
pz : 0.960773 p : 2.820559
px : 0.879867
py : 0.979919
dz2 : 0.028203 d : 0.113191
dxz : 0.028411
dyz : 0.010063
dx2y2 : 0.031243
dxy : 0.015271
f0 : 0.000919 f : 0.006879
f+1 : 0.000987
f-1 : 0.000839
f+2 : 0.001131
f-2 : 0.000766
f+3 : 0.001122
f-3 : 0.001117
g0 : 0.000055 g : 0.000448
g+1 : 0.000073
g-1 : 0.000041
g+2 : 0.000058
g-2 : 0.000033
g+3 : 0.000026
g-3 : 0.000036
g+4 : 0.000073
g-4 : 0.000052
9 C s : 3.178097 s : 3.178097
pz : 0.929501 p : 2.846871
px : 0.971119
py : 0.946251
dz2 : 0.027970 d : 0.102185
dxz : 0.013771
dyz : 0.017163
dx2y2 : 0.022384
dxy : 0.020896
f0 : 0.000822 f : 0.007940
f+1 : 0.000891
f-1 : 0.001471
f+2 : 0.001376
f-2 : 0.001294
f+3 : 0.001060
f-3 : 0.001026
g0 : 0.000034 g : 0.000477
g+1 : 0.000028
g-1 : 0.000052
g+2 : 0.000056
g-2 : 0.000064
g+3 : 0.000057
g-3 : 0.000076
g+4 : 0.000039
g-4 : 0.000070
10 H s : 0.864322 s : 0.864322
pz : 0.014634 p : 0.042914
px : 0.013502
py : 0.014778
dz2 : 0.001160 d : 0.003714
dxz : 0.000477
dyz : 0.000613
dx2y2 : 0.000808
dxy : 0.000657
f0 : 0.000005 f : 0.000029
f+1 : 0.000007
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000002
11 H s : 0.841993 s : 0.841993
pz : 0.013929 p : 0.046899
px : 0.015735
py : 0.017236
dz2 : 0.001365 d : 0.004441
dxz : 0.000827
dyz : 0.001025
dx2y2 : 0.000634
dxy : 0.000590
f0 : 0.000012 f : 0.000038
f+1 : 0.000004
f-1 : 0.000005
f+2 : 0.000007
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000001
12 H s : 0.873052 s : 0.873052
pz : 0.014662 p : 0.041342
px : 0.014878
py : 0.011801
dz2 : 0.000199 d : 0.004198
dxz : 0.000153
dyz : 0.001666
dx2y2 : 0.000456
dxy : 0.001724
f0 : 0.000006 f : 0.000039
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000009
f-2 : 0.000002
f+3 : 0.000014
f-3 : 0.000004
13 H s : 0.813789 s : 0.813789
pz : 0.014969 p : 0.045835
px : 0.014751
py : 0.016116
dz2 : 0.001428 d : 0.004261
dxz : 0.000794
dyz : 0.000651
dx2y2 : 0.000966
dxy : 0.000421
f0 : 0.000012 f : 0.000037
f+1 : 0.000004
f-1 : 0.000003
f+2 : 0.000010
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000002
14 H s : 0.861402 s : 0.861402
pz : 0.012156 p : 0.040029
px : 0.013367
py : 0.014506
dz2 : 0.001271 d : 0.004214
dxz : 0.000980
dyz : 0.000981
dx2y2 : 0.000490
dxy : 0.000492
f0 : 0.000014 f : 0.000039
f+1 : 0.000005
f-1 : 0.000005
f+2 : 0.000007
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000002
15 H s : 0.845522 s : 0.845522
pz : 0.013280 p : 0.041904
px : 0.014708
py : 0.013917
dz2 : 0.001479 d : 0.004261
dxz : 0.000807
dyz : 0.000398
dx2y2 : 0.000556
dxy : 0.001021
f0 : 0.000008 f : 0.000039
f+1 : 0.000001
f-1 : 0.000009
f+2 : 0.000003
f-2 : 0.000009
f+3 : 0.000005
f-3 : 0.000003
16 H s : 0.873055 s : 0.873055
pz : 0.014310 p : 0.037367
px : 0.010492
py : 0.012566
dz2 : 0.000582 d : 0.004036
dxz : 0.000994
dyz : 0.000558
dx2y2 : 0.000895
dxy : 0.001006
f0 : 0.000002 f : 0.000037
f+1 : 0.000007
f-1 : 0.000003
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000009
f-3 : 0.000005
17 H s : 0.832567 s : 0.832567
pz : 0.011432 p : 0.038660
px : 0.014928
py : 0.012300
dz2 : 0.001194 d : 0.003994
dxz : 0.001016
dyz : 0.000709
dx2y2 : 0.000427
dxy : 0.000648
f0 : 0.000009 f : 0.000036
f+1 : 0.000005
f-1 : 0.000005
f+2 : 0.000006
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000001
18 H s : 0.869334 s : 0.869334
pz : 0.013936 p : 0.038014
px : 0.013051
py : 0.011027
dz2 : 0.000393 d : 0.004062
dxz : 0.000752
dyz : 0.000892
dx2y2 : 0.001508
dxy : 0.000517
f0 : 0.000003 f : 0.000038
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000008
f-3 : 0.000007
19 H s : 0.833621 s : 0.833621
pz : 0.013093 p : 0.042133
px : 0.014942
py : 0.014098
dz2 : 0.001192 d : 0.004149
dxz : 0.001113
dyz : 0.000749
dx2y2 : 0.000396
dxy : 0.000698
f0 : 0.000011 f : 0.000037
f+1 : 0.000006
f-1 : 0.000004
f+2 : 0.000005
f-2 : 0.000008
f+3 : 0.000002
f-3 : 0.000001
20 H s : 0.819275 s : 0.819275
pz : 0.012433 p : 0.043676
px : 0.015179
py : 0.016065
dz2 : 0.001251 d : 0.004274
dxz : 0.000470
dyz : 0.001007
dx2y2 : 0.000652
dxy : 0.000894
f0 : 0.000007 f : 0.000037
f+1 : 0.000007
f-1 : 0.000004
f+2 : 0.000005
f-2 : 0.000010
f+3 : 0.000002
f-3 : 0.000003
21 H s : 0.877081 s : 0.877081
pz : 0.013663 p : 0.040266
px : 0.014202
py : 0.012401
dz2 : 0.000495 d : 0.004223
dxz : 0.000468
dyz : 0.001225
dx2y2 : 0.000658
dxy : 0.001377
f0 : 0.000002 f : 0.000040
f+1 : 0.000001
f-1 : 0.000008
f+2 : 0.000006
f-2 : 0.000007
f+3 : 0.000009
f-3 : 0.000006
22 H s : 0.810086 s : 0.810086
pz : 0.014532 p : 0.044601
px : 0.015113
py : 0.014956
dz2 : 0.001267 d : 0.004204
dxz : 0.000554
dyz : 0.001142
dx2y2 : 0.000763
dxy : 0.000478
f0 : 0.000012 f : 0.000036
f+1 : 0.000002
f-1 : 0.000005
f+2 : 0.000007
f-2 : 0.000006
f+3 : 0.000003
f-3 : 0.000001
23 H s : 0.863357 s : 0.863357
pz : 0.013956 p : 0.043297
px : 0.013376
py : 0.015965
dz2 : 0.000983 d : 0.004264
dxz : 0.001341
dyz : 0.001345
dx2y2 : 0.000431
dxy : 0.000166
f0 : 0.000011 f : 0.000039
f+1 : 0.000009
f-1 : 0.000009
f+2 : 0.000007
f-2 : 0.000002
f+3 : 0.000001
f-3 : 0.000000
24 H s : 0.861862 s : 0.861862
pz : 0.015852 p : 0.042587
px : 0.014207
py : 0.012528
dz2 : 0.000233 d : 0.004219
dxz : 0.000098
dyz : 0.001730
dx2y2 : 0.000468
dxy : 0.001689
f0 : 0.000006 f : 0.000038
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000011
f-2 : 0.000000
f+3 : 0.000013
f-3 : 0.000004
25 H s : 0.860072 s : 0.860072
pz : 0.014883 p : 0.042303
px : 0.013154
py : 0.014266
dz2 : 0.000178 d : 0.003701
dxz : 0.001284
dyz : 0.000290
dx2y2 : 0.001056
dxy : 0.000894
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000012
f-3 : 0.000002
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.098933
1 C : 0.128271
2 C : 0.006169
3 C : 0.168676
4 C : 0.138381
5 C : 0.151220
6 C : 0.165557
7 C : -0.009982
8 C : 0.134434
9 C : 0.096451
10 H : -0.090743
11 H : -0.062533
12 H : -0.059975
13 H : -0.052215
14 H : -0.069131
15 H : -0.067187
16 H : -0.068268
17 H : -0.068461
18 H : -0.071825
19 H : -0.073086
20 H : -0.062174
21 H : -0.067132
22 H : -0.054878
23 H : -0.060595
24 H : -0.059568
25 H : -0.090340
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.602545 s : 2.602545
pz : 0.891206 p : 2.726382
px : 0.913348
py : 0.921829
dz2 : 0.066048 d : 0.521777
dxz : 0.124549
dyz : 0.075350
dx2y2 : 0.122373
dxy : 0.133457
f0 : 0.005482 f : 0.047888
f+1 : 0.003270
f-1 : 0.006467
f+2 : 0.007066
f-2 : 0.007963
f+3 : 0.010967
f-3 : 0.006674
g0 : 0.000225 g : 0.002474
g+1 : 0.000193
g-1 : 0.000325
g+2 : 0.000257
g-2 : 0.000204
g+3 : 0.000237
g-3 : 0.000433
g+4 : 0.000312
g-4 : 0.000287
1 C s : 2.533803 s : 2.533803
pz : 0.898343 p : 2.729791
px : 0.911618
py : 0.919830
dz2 : 0.127569 d : 0.553304
dxz : 0.140984
dyz : 0.056073
dx2y2 : 0.141442
dxy : 0.087237
f0 : 0.008131 f : 0.053342
f+1 : 0.007707
f-1 : 0.006813
f+2 : 0.006881
f-2 : 0.008216
f+3 : 0.008387
f-3 : 0.007207
g0 : 0.000121 g : 0.001488
g+1 : 0.000273
g-1 : 0.000094
g+2 : 0.000184
g-2 : 0.000147
g+3 : 0.000119
g-3 : 0.000187
g+4 : 0.000272
g-4 : 0.000092
2 C s : 2.534130 s : 2.534130
pz : 0.911482 p : 2.707089
px : 0.895163
py : 0.900443
dz2 : 0.120361 d : 0.682797
dxz : 0.142130
dyz : 0.133498
dx2y2 : 0.148494
dxy : 0.138314
f0 : 0.009939 f : 0.067874
f+1 : 0.007621
f-1 : 0.007806
f+2 : 0.010472
f-2 : 0.009901
f+3 : 0.012858
f-3 : 0.009277
g0 : 0.000177 g : 0.001941
g+1 : 0.000240
g-1 : 0.000172
g+2 : 0.000201
g-2 : 0.000187
g+3 : 0.000167
g-3 : 0.000247
g+4 : 0.000259
g-4 : 0.000292
3 C s : 2.537945 s : 2.537945
pz : 0.934499 p : 2.711064
px : 0.877519
py : 0.899045
dz2 : 0.065679 d : 0.529023
dxz : 0.093814
dyz : 0.122416
dx2y2 : 0.130555
dxy : 0.116559
f0 : 0.005236 f : 0.051957
f+1 : 0.006238
f-1 : 0.005687
f+2 : 0.008262
f-2 : 0.006569
f+3 : 0.010205
f-3 : 0.009761
g0 : 0.000081 g : 0.001335
g+1 : 0.000179
g-1 : 0.000057
g+2 : 0.000081
g-2 : 0.000145
g+3 : 0.000148
g-3 : 0.000141
g+4 : 0.000274
g-4 : 0.000229
4 C s : 2.538231 s : 2.538231
pz : 0.912327 p : 2.714037
px : 0.908174
py : 0.893536
dz2 : 0.098461 d : 0.555751
dxz : 0.089156
dyz : 0.138389
dx2y2 : 0.105280
dxy : 0.124466
f0 : 0.006427 f : 0.052221
f+1 : 0.005932
f-1 : 0.008168
f+2 : 0.007411
f-2 : 0.007873
f+3 : 0.006823
f-3 : 0.009588
g0 : 0.000095 g : 0.001379
g+1 : 0.000138
g-1 : 0.000181
g+2 : 0.000108
g-2 : 0.000161
g+3 : 0.000143
g-3 : 0.000206
g+4 : 0.000101
g-4 : 0.000245
5 C s : 2.538596 s : 2.538596
pz : 0.904450 p : 2.713692
px : 0.897748
py : 0.911495
dz2 : 0.105160 d : 0.542977
dxz : 0.097958
dyz : 0.118755
dx2y2 : 0.084835
dxy : 0.136268
f0 : 0.006081 f : 0.052161
f+1 : 0.007887
f-1 : 0.007909
f+2 : 0.008854
f-2 : 0.006372
f+3 : 0.008044
f-3 : 0.007013
g0 : 0.000099 g : 0.001354
g+1 : 0.000118
g-1 : 0.000184
g+2 : 0.000158
g-2 : 0.000130
g+3 : 0.000170
g-3 : 0.000209
g+4 : 0.000181
g-4 : 0.000105
6 C s : 2.533659 s : 2.533659
pz : 0.903915 p : 2.714059
px : 0.900172
py : 0.909972
dz2 : 0.095970 d : 0.533331
dxz : 0.143321
dyz : 0.089020
dx2y2 : 0.120731
dxy : 0.084288
f0 : 0.008041 f : 0.052047
f+1 : 0.008116
f-1 : 0.006227
f+2 : 0.008865
f-2 : 0.006429
f+3 : 0.007698
f-3 : 0.006671
g0 : 0.000160 g : 0.001348
g+1 : 0.000100
g-1 : 0.000165
g+2 : 0.000154
g-2 : 0.000167
g+3 : 0.000167
g-3 : 0.000163
g+4 : 0.000173
g-4 : 0.000098
7 C s : 2.532386 s : 2.532386
pz : 0.912555 p : 2.710323
px : 0.901683
py : 0.896085
dz2 : 0.128509 d : 0.696973
dxz : 0.151187
dyz : 0.120108
dx2y2 : 0.159220
dxy : 0.137949
f0 : 0.008512 f : 0.068325
f+1 : 0.009219
f-1 : 0.007967
f+2 : 0.012175
f-2 : 0.007128
f+3 : 0.013784
f-3 : 0.009540
g0 : 0.000145 g : 0.001975
g+1 : 0.000184
g-1 : 0.000245
g+2 : 0.000257
g-2 : 0.000138
g+3 : 0.000170
g-3 : 0.000259
g+4 : 0.000274
g-4 : 0.000304
8 C s : 2.535863 s : 2.535863
pz : 0.918378 p : 2.727786
px : 0.890848
py : 0.918560
dz2 : 0.130418 d : 0.547038
dxz : 0.129085
dyz : 0.046098
dx2y2 : 0.149881
dxy : 0.091556
f0 : 0.006809 f : 0.053408
f+1 : 0.007628
f-1 : 0.006316
f+2 : 0.008203
f-2 : 0.007870
f+3 : 0.008187
f-3 : 0.008395
g0 : 0.000079 g : 0.001472
g+1 : 0.000262
g-1 : 0.000084
g+2 : 0.000141
g-2 : 0.000146
g+3 : 0.000260
g-3 : 0.000145
g+4 : 0.000253
g-4 : 0.000102
9 C s : 2.602651 s : 2.602651
pz : 0.879096 p : 2.727133
px : 0.926366
py : 0.921671
dz2 : 0.125782 d : 0.523291
dxz : 0.077387
dyz : 0.092646
dx2y2 : 0.108119
dxy : 0.119357
f0 : 0.004684 f : 0.048002
f+1 : 0.006542
f-1 : 0.006925
f+2 : 0.008345
f-2 : 0.007545
f+3 : 0.007347
f-3 : 0.006614
g0 : 0.000199 g : 0.002471
g+1 : 0.000230
g-1 : 0.000391
g+2 : 0.000280
g-2 : 0.000240
g+3 : 0.000442
g-3 : 0.000366
g+4 : 0.000106
g-4 : 0.000216
10 H s : 0.799079 s : 0.799079
pz : 0.083447 p : 0.231019
px : 0.082860
py : 0.064713
dz2 : 0.014937 d : 0.059017
dxz : 0.011978
dyz : 0.009692
dx2y2 : 0.012178
dxy : 0.010233
f0 : 0.000191 f : 0.001628
f+1 : 0.000345
f-1 : 0.000135
f+2 : 0.000336
f-2 : 0.000272
f+3 : 0.000219
f-3 : 0.000130
11 H s : 0.756823 s : 0.756823
pz : 0.096115 p : 0.241513
px : 0.077035
py : 0.068362
dz2 : 0.020337 d : 0.062560
dxz : 0.014506
dyz : 0.014334
dx2y2 : 0.007125
dxy : 0.006257
f0 : 0.000503 f : 0.001638
f+1 : 0.000292
f-1 : 0.000202
f+2 : 0.000289
f-2 : 0.000255
f+3 : 0.000065
f-3 : 0.000031
12 H s : 0.765520 s : 0.765520
pz : 0.061696 p : 0.230518
px : 0.058388
py : 0.110435
dz2 : 0.004456 d : 0.062284
dxz : 0.001076
dyz : 0.021731
dx2y2 : 0.012781
dxy : 0.022240
f0 : 0.000228 f : 0.001653
f+1 : 0.000036
f-1 : 0.000167
f+2 : 0.000336
f-2 : 0.000056
f+3 : 0.000546
f-3 : 0.000284
13 H s : 0.757768 s : 0.757768
pz : 0.093114 p : 0.228496
px : 0.067656
py : 0.067727
dz2 : 0.020304 d : 0.064239
dxz : 0.014157
dyz : 0.013091
dx2y2 : 0.010173
dxy : 0.006514
f0 : 0.000443 f : 0.001712
f+1 : 0.000233
f-1 : 0.000244
f+2 : 0.000383
f-2 : 0.000241
f+3 : 0.000094
f-3 : 0.000075
14 H s : 0.774498 s : 0.774498
pz : 0.099006 p : 0.230995
px : 0.061886
py : 0.070103
dz2 : 0.018861 d : 0.061980
dxz : 0.014811
dyz : 0.016922
dx2y2 : 0.005415
dxy : 0.005971
f0 : 0.000473 f : 0.001658
f+1 : 0.000240
f-1 : 0.000317
f+2 : 0.000282
f-2 : 0.000261
f+3 : 0.000031
f-3 : 0.000056
15 H s : 0.767987 s : 0.767987
pz : 0.089748 p : 0.234794
px : 0.058282
py : 0.086764
dz2 : 0.018579 d : 0.062743
dxz : 0.010379
dyz : 0.012579
dx2y2 : 0.009220
dxy : 0.011986
f0 : 0.000309 f : 0.001663
f+1 : 0.000055
f-1 : 0.000389
f+2 : 0.000250
f-2 : 0.000367
f+3 : 0.000174
f-3 : 0.000119
16 H s : 0.776023 s : 0.776023
pz : 0.068113 p : 0.228982
px : 0.094586
py : 0.066283
dz2 : 0.008959 d : 0.061606
dxz : 0.014571
dyz : 0.006729
dx2y2 : 0.015520
dxy : 0.015828
f0 : 0.000107 f : 0.001657
f+1 : 0.000323
f-1 : 0.000095
f+2 : 0.000208
f-2 : 0.000246
f+3 : 0.000393
f-3 : 0.000284
17 H s : 0.769708 s : 0.769708
pz : 0.097005 p : 0.235010
px : 0.065180
py : 0.072824
dz2 : 0.018384 d : 0.062090
dxz : 0.015749
dyz : 0.014568
dx2y2 : 0.005319
dxy : 0.008069
f0 : 0.000390 f : 0.001654
f+1 : 0.000281
f-1 : 0.000297
f+2 : 0.000260
f-2 : 0.000318
f+3 : 0.000066
f-3 : 0.000042
18 H s : 0.777737 s : 0.777737
pz : 0.065604 p : 0.230754
px : 0.082056
py : 0.083093
dz2 : 0.005984 d : 0.061675
dxz : 0.010733
dyz : 0.012805
dx2y2 : 0.019601
dxy : 0.012552
f0 : 0.000167 f : 0.001659
f+1 : 0.000136
f-1 : 0.000156
f+2 : 0.000147
f-2 : 0.000350
f+3 : 0.000361
f-3 : 0.000343
19 H s : 0.769947 s : 0.769947
pz : 0.095990 p : 0.239137
px : 0.066045
py : 0.077102
dz2 : 0.019774 d : 0.062347
dxz : 0.014993
dyz : 0.014529
dx2y2 : 0.005302
dxy : 0.007749
f0 : 0.000439 f : 0.001655
f+1 : 0.000261
f-1 : 0.000325
f+2 : 0.000243
f-2 : 0.000290
f+3 : 0.000061
f-3 : 0.000036
20 H s : 0.761587 s : 0.761587
pz : 0.086151 p : 0.236296
px : 0.085979
py : 0.064165
dz2 : 0.017310 d : 0.062625
dxz : 0.013032
dyz : 0.013202
dx2y2 : 0.008412
dxy : 0.010669
f0 : 0.000271 f : 0.001667
f+1 : 0.000381
f-1 : 0.000150
f+2 : 0.000259
f-2 : 0.000388
f+3 : 0.000085
f-3 : 0.000133
21 H s : 0.771322 s : 0.771322
pz : 0.067828 p : 0.231837
px : 0.061193
py : 0.102816
dz2 : 0.008000 d : 0.062310
dxz : 0.004605
dyz : 0.017559
dx2y2 : 0.014050
dxy : 0.018095
f0 : 0.000123 f : 0.001662
f+1 : 0.000032
f-1 : 0.000343
f+2 : 0.000262
f-2 : 0.000211
f+3 : 0.000376
f-3 : 0.000316
22 H s : 0.758514 s : 0.758514
pz : 0.096185 p : 0.230463
px : 0.075268
py : 0.059010
dz2 : 0.020089 d : 0.064187
dxz : 0.014432
dyz : 0.015409
dx2y2 : 0.008187
dxy : 0.006071
f0 : 0.000468 f : 0.001714
f+1 : 0.000302
f-1 : 0.000232
f+2 : 0.000315
f-2 : 0.000280
f+3 : 0.000081
f-3 : 0.000036
23 H s : 0.764735 s : 0.764735
pz : 0.105510 p : 0.232469
px : 0.060426
py : 0.066533
dz2 : 0.018805 d : 0.061761
dxz : 0.018715
dyz : 0.018041
dx2y2 : 0.004187
dxy : 0.002012
f0 : 0.000525 f : 0.001630
f+1 : 0.000402
f-1 : 0.000353
f+2 : 0.000216
f-2 : 0.000111
f+3 : 0.000015
f-3 : 0.000008
24 H s : 0.764653 s : 0.764653
pz : 0.062968 p : 0.231129
px : 0.056693
py : 0.111468
dz2 : 0.004679 d : 0.062136
dxz : 0.000241
dyz : 0.022615
dx2y2 : 0.012905
dxy : 0.021696
f0 : 0.000216 f : 0.001649
f+1 : 0.000040
f-1 : 0.000181
f+2 : 0.000382
f-2 : 0.000003
f+3 : 0.000542
f-3 : 0.000285
25 H s : 0.799005 s : 0.799005
pz : 0.059781 p : 0.230691
px : 0.104061
py : 0.066848
dz2 : 0.004440 d : 0.059016
dxz : 0.017369
dyz : 0.003430
dx2y2 : 0.017362
dxy : 0.016415
f0 : 0.000224 f : 0.001629
f+1 : 0.000139
f-1 : 0.000060
f+2 : 0.000178
f-2 : 0.000203
f+3 : 0.000538
f-3 : 0.000287
*****************************
* 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 6.1395 6.0000 -0.1395 3.9747 3.9747 0.0000
1 C 6.1931 6.0000 -0.1931 3.9239 3.9239 0.0000
2 C 6.0402 6.0000 -0.0402 3.6508 3.6508 0.0000
3 C 6.2673 6.0000 -0.2673 3.8716 3.8716 0.0000
4 C 6.2274 6.0000 -0.2274 3.8514 3.8514 0.0000
5 C 6.2332 6.0000 -0.2332 3.8764 3.8764 0.0000
6 C 6.2457 6.0000 -0.2457 3.8484 3.8484 0.0000
7 C 5.9414 6.0000 0.0586 3.5588 3.5588 0.0000
8 C 6.2376 6.0000 -0.2376 3.9654 3.9654 0.0000
9 C 6.1356 6.0000 -0.1356 3.9332 3.9332 0.0000
10 H 0.9110 1.0000 0.0890 1.0255 1.0255 0.0000
11 H 0.8934 1.0000 0.1066 1.0139 1.0139 0.0000
12 H 0.9186 1.0000 0.0814 1.0259 1.0259 0.0000
13 H 0.8639 1.0000 0.1361 1.0184 1.0184 0.0000
14 H 0.9057 1.0000 0.0943 1.0210 1.0210 0.0000
15 H 0.8917 1.0000 0.1083 1.0142 1.0142 -0.0000
16 H 0.9145 1.0000 0.0855 1.0264 1.0264 0.0000
17 H 0.8753 1.0000 0.1247 0.9985 0.9985 0.0000
18 H 0.9114 1.0000 0.0886 1.0210 1.0210 0.0000
19 H 0.8799 1.0000 0.1201 1.0041 1.0041 0.0000
20 H 0.8673 1.0000 0.1327 1.0188 1.0188 0.0000
21 H 0.9216 1.0000 0.0784 1.0365 1.0365 -0.0000
22 H 0.8589 1.0000 0.1411 0.9900 0.9900 0.0000
23 H 0.9110 1.0000 0.0890 1.0245 1.0245 0.0000
24 H 0.9087 1.0000 0.0913 1.0128 1.0128 0.0000
25 H 0.9061 1.0000 0.0939 1.0198 1.0198 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0156 B( 0-C , 9-C ) : 1.8658 B( 0-C , 10-H ) : 0.9826
B( 1-C , 2-C ) : 0.8987 B( 1-C , 11-H ) : 0.9703 B( 1-C , 12-H ) : 0.9749
B( 2-C , 3-C ) : 0.9034 B( 2-C , 7-C ) : 0.8701 B( 2-C , 13-H ) : 0.9866
B( 3-C , 4-C ) : 0.9499 B( 3-C , 14-H ) : 0.9935 B( 3-C , 15-H ) : 0.9897
B( 4-C , 5-C ) : 0.9579 B( 4-C , 16-H ) : 0.9860 B( 4-C , 17-H ) : 0.9708
B( 5-C , 6-C ) : 0.9302 B( 5-C , 18-H ) : 0.9911 B( 5-C , 19-H ) : 0.9788
B( 6-C , 7-C ) : 0.8953 B( 6-C , 20-H ) : 0.9914 B( 6-C , 21-H ) : 0.9926
B( 7-C , 8-C ) : 0.9120 B( 7-C , 22-H ) : 0.9758 B( 8-C , 9-C ) : 1.0193
B( 8-C , 23-H ) : 0.9777 B( 8-C , 24-H ) : 0.9786 B( 9-C , 25-H ) : 0.9818
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 18 sec
Total time .... 138.789 sec
Sum of individual times .... 131.861 sec ( 95.0%)
SCF preparation .... 0.897 sec ( 0.6%)
Fock matrix formation .... 116.411 sec ( 83.9%)
Startup .... 0.362 sec ( 0.3% of F)
Split-RI-J .... 94.290 sec ( 81.0% of F)
XC integration .... 27.120 sec ( 23.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.765 sec ( 10.2% of XC)
Density eval. .... 9.228 sec ( 34.0% of XC)
XC-Functional eval. .... 0.078 sec ( 0.3% of XC)
XC-Potential eval. .... 11.810 sec ( 43.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.273 sec ( 0.9%)
Total Energy calculation .... 0.535 sec ( 0.4%)
Population analysis .... 0.524 sec ( 0.4%)
Orbital Transformation .... 1.544 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 6.643 sec ( 4.8%)
SOSCF solution .... 4.033 sec ( 2.9%)
Finished LeanSCF after 139.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 246.5 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 ... ( -0.2603, 0.0197, 0.0448)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 9.6 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 8.6 sec)
Property integrals calculated in 18.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 251.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -390.309955869937
------------------------- --------------------
************************************************************
* 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 ... -0.260310 0.019727 0.044781
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 ( 42 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 98 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 42
Total number of triplet perturbations ... 98
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 ... 42
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.9637e-17 ( 4.2 sec 42/ 42 done)
CP-SCF equations solved in 4.4 sec
Response densities calculated in 3.0 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 ... 98
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.9989e-01 ( 71.1 sec 0/ 98 done)
ITERATION 1: ||err||_max = 8.0879e-02 ( 69.4 sec 0/ 98 done)
ITERATION 2: ||err||_max = 2.1712e-02 ( 71.3 sec 0/ 98 done)
ITERATION 3: ||err||_max = 2.0128e-03 ( 65.7 sec 29/ 98 done)
ITERATION 4: ||err||_max = 2.6494e-04 ( 51.6 sec 92/ 98 done)
ITERATION 5: ||err||_max = 2.8451e-05 ( 6.7 sec 98/ 98 done)
CP-SCF equations solved in 336.0 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 3767.4 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 ... -0.260310 0.019727 0.044781
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, 99 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 : -390.3099558699367435 Eh
Basis : AO
X Y Z
Electronic contribution: -3.518511562 0.273163788 0.504841647
Nuclear contribution : 3.667901781 -0.277962939 -0.416441357
-----------------------------------------
Total Dipole Moment : 0.149390219 -0.004799151 0.088400290
-----------------------------------------
Magnitude (a.u.) : 0.173652183
Magnitude (Debye) : 0.441388770
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.077044 0.037410 0.032305
Rotational constants in MHz : 2309.729500 1121.538493 968.478205
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.144930 0.027297 -0.091680
x,y,z [Debye]: -0.368383 0.069385 -0.233032
Dipole moment calculation done in 0.2 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 99
----
Number of nuclear pairs to calculate DSO terms: 99
Number of nuclear pairs to calculate PSO terms: 99
Number of nuclear pairs to calculate FC terms: 99
Number of nuclear pairs to calculate SD terms: 99
Number of nuclear pairs to calculate SD/FC terms: 99
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 2.3 sec)
Processing PSO nuclear pairs ... done ( 4.7 sec)
Processing SD/FC nuclear pairs ... done ( 9.4 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6605
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.5296 -0.9932 2.2634
0.0916 -2.0992 0.4268
-4.0665 0.3919 -3.1228
Paramagnetic contribution to J (Hz):
-2.7556 1.0191 -2.3145
-0.0168 1.7510 -0.4290
4.0054 -0.4518 2.7533
Fermi-contact contribution to J (Hz):
2.1607 0.0000 0.0000
0.0000 2.1607 0.0000
0.0000 0.0000 2.1607
Spin-dipolar contribution to J (Hz):
0.0787 0.0058 0.0970
0.0803 -0.0433 -0.0617
-0.1060 0.0245 0.0796
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0142 -0.7026 0.2995
-0.7026 -0.0308 0.1275
0.2995 0.1275 0.0165
Total spin-spin coupling tensor J (Hz):
3.0276 -0.6708 0.3454
-0.5475 1.7383 0.0636
0.1324 0.0921 1.8874
Diagonalized JT*J matrix:
J[10,11](DSO) -1.620 -2.675 2.602 iso= -0.564
J[10,11](PSO) 1.515 2.288 -2.054 iso= 0.583
J[10,11](FC) 2.161 2.161 2.161 iso= 2.161
J[10,11](SD) 0.031 0.049 0.034 iso= 0.038
J[10,11](SD/FC) -0.650 0.098 0.552 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 1.437 1.921 3.296 iso= 2.218
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5066
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1739 -0.2040 1.6461
6.0105 -0.6124 3.3648
0.2695 0.2034 -0.8331
Paramagnetic contribution to J (Hz):
-0.7450 0.7486 -1.3334
-5.4197 0.5768 -3.2098
-0.0025 -0.0261 0.5196
Fermi-contact contribution to J (Hz):
5.5085 0.0000 0.0000
0.0000 5.5085 0.0000
0.0000 0.0000 5.5085
Spin-dipolar contribution to J (Hz):
0.1792 -0.0187 0.0476
0.0759 0.2099 0.0441
0.0701 -0.1377 0.0354
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0292 -0.0563 0.3693
-0.0563 -0.3487 0.3110
0.3693 0.3110 0.3780
Total spin-spin coupling tensor J (Hz):
6.0874 0.4695 0.7296
0.6104 5.3340 0.5100
0.7065 0.3506 5.6084
Diagonalized JT*J matrix:
J[10,12](DSO) -2.506 -1.298 3.532 iso= -0.091
J[10,12](PSO) 2.205 0.905 -2.759 iso= 0.117
J[10,12](FC) 5.508 5.508 5.508 iso= 5.508
J[10,12](SD) 0.204 0.035 0.185 iso= 0.142
J[10,12](SD/FC) -0.393 -0.048 0.441 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 5.019 5.104 6.907 iso= 5.677
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3002 -0.5571 0.9167
1.2730 -2.4903 1.2395
3.1489 -0.4823 0.5272
Paramagnetic contribution to J (Hz):
1.3113 0.5333 -0.7109
-1.2398 2.3610 -1.1841
-2.9752 0.4755 -0.4925
Fermi-contact contribution to J (Hz):
-0.5296 0.0000 0.0000
0.0000 -0.5296 0.0000
0.0000 0.0000 -0.5296
Spin-dipolar contribution to J (Hz):
-0.0439 -0.0477 -0.0221
-0.0100 -0.0234 0.0178
-0.0119 0.0148 -0.0369
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0312 0.0319 -0.0828
0.0319 0.1757 -0.1289
-0.0828 -0.1289 -0.1445
Total spin-spin coupling tensor J (Hz):
-0.5936 -0.0396 0.1010
0.0550 -0.5067 -0.0557
0.0791 -0.1209 -0.6764
Diagonalized JT*J matrix:
J[10,13](DSO) -1.558 -0.055 -1.650 iso= -1.088
J[10,13](PSO) 1.515 0.138 1.528 iso= 1.060
J[10,13](FC) -0.530 -0.530 -0.530 iso= -0.530
J[10,13](SD) -0.032 -0.065 -0.007 iso= -0.035
J[10,13](SD/FC) 0.143 -0.043 -0.100 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.462 -0.556 -0.759 iso= -0.592
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7608
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6699 -0.2931 1.1206
1.5778 -1.3141 0.7845
-0.3862 -0.0600 -1.2763
Paramagnetic contribution to J (Hz):
-0.5308 0.3385 -1.0745
-1.5244 1.2619 -0.7633
0.4328 0.0762 1.2255
Fermi-contact contribution to J (Hz):
0.2842 0.0000 0.0000
0.0000 0.2842 0.0000
0.0000 0.0000 0.2842
Spin-dipolar contribution to J (Hz):
0.0035 -0.0134 0.0070
0.0096 0.0083 0.0104
-0.0137 0.0021 0.0033
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0481 -0.0461 -0.0026
-0.0461 0.0191 0.0309
-0.0026 0.0309 0.0290
Total spin-spin coupling tensor J (Hz):
0.3787 -0.0141 0.0505
0.0168 0.2594 0.0625
0.0304 0.0492 0.2656
Diagonalized JT*J matrix:
J[10,15](DSO) -1.505 -1.219 0.804 iso= -0.640
J[10,15](PSO) 1.443 1.163 -0.649 iso= 0.652
J[10,15](FC) 0.284 0.284 0.284 iso= 0.284
J[10,15](SD) 0.000 0.014 0.001 iso= 0.005
J[10,15](SD/FC) -0.019 0.065 -0.046 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) 0.203 0.307 0.394 iso= 0.301
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7173
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9393 -0.5845 0.9314
-0.1103 -0.6390 -0.1767
-1.4979 0.4899 -1.0049
Paramagnetic contribution to J (Hz):
-0.8338 0.5220 -0.9428
0.0777 0.5832 0.1747
1.4759 -0.4854 0.9409
Fermi-contact contribution to J (Hz):
-0.0077 0.0000 0.0000
0.0000 -0.0077 0.0000
0.0000 0.0000 -0.0077
Spin-dipolar contribution to J (Hz):
-0.0161 -0.0056 0.0077
0.0065 -0.0171 0.0018
-0.0050 0.0039 0.0040
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0072 0.0244 0.0207
0.0244 0.0117 -0.0087
0.0207 -0.0087 -0.0045
Total spin-spin coupling tensor J (Hz):
0.0746 -0.0437 0.0171
-0.0016 -0.0690 -0.0089
-0.0062 -0.0003 -0.0723
Diagonalized JT*J matrix:
J[10,19](DSO) 0.002 -0.858 0.151 iso= -0.235
J[10,19](PSO) 0.001 0.791 -0.102 iso= 0.230
J[10,19](FC) -0.008 -0.008 -0.008 iso= -0.008
J[10,19](SD) -0.015 0.002 -0.016 iso= -0.010
J[10,19](SD/FC) 0.010 -0.002 -0.008 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) -0.009 -0.075 0.017 iso= -0.022
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7648
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2375 -0.6239 1.0327
-2.1261 0.5910 -1.2761
-1.2013 0.8906 -1.1282
Paramagnetic contribution to J (Hz):
-0.1900 0.4695 -0.9751
1.9327 -0.5654 1.2497
1.2052 -0.8844 1.0160
Fermi-contact contribution to J (Hz):
0.0044 0.0000 0.0000
0.0000 0.0044 0.0000
0.0000 0.0000 0.0044
Spin-dipolar contribution to J (Hz):
-0.0311 0.0580 0.0001
-0.0528 0.0123 0.0099
0.0133 0.0134 -0.0104
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0500 0.0316 0.0170
0.0316 -0.0488 -0.0488
0.0170 -0.0488 -0.0013
Total spin-spin coupling tensor J (Hz):
0.0708 -0.0648 0.0747
-0.2146 -0.0064 -0.0654
0.0343 -0.0291 -0.1194
Diagonalized JT*J matrix:
J[10,20](DSO) 0.332 -0.801 0.169 iso= -0.100
J[10,20](PSO) -0.340 0.700 -0.099 iso= 0.087
J[10,20](FC) 0.004 0.004 0.004 iso= 0.004
J[10,20](SD) 0.012 -0.017 -0.024 iso= -0.010
J[10,20](SD/FC) -0.039 -0.013 0.052 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,20](Total) -0.030 -0.127 0.103 iso= -0.018
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0883
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7871 -0.0312 -0.0531
-0.7538 -2.1953 -0.6654
2.1685 -1.9641 0.5360
Paramagnetic contribution to J (Hz):
2.6941 0.0253 0.0679
0.6964 2.1529 0.5294
-2.0796 1.8661 -0.4560
Fermi-contact contribution to J (Hz):
-3.3017 0.0000 0.0000
0.0000 -3.3017 0.0000
0.0000 0.0000 -3.3017
Spin-dipolar contribution to J (Hz):
0.0266 0.0478 0.0206
0.0044 0.0307 -0.0052
0.0256 -0.0222 0.0247
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0808 0.6686 -0.5599
0.6686 0.3243 -0.0858
-0.5599 -0.0858 -0.4050
Total spin-spin coupling tensor J (Hz):
-3.2872 0.7105 -0.5245
0.6156 -2.9890 -0.2270
-0.4455 -0.2061 -3.6020
Diagonalized JT*J matrix:
J[10,23](DSO) -2.300 -2.460 0.314 iso= -1.482
J[10,23](PSO) 2.256 2.356 -0.221 iso= 1.464
J[10,23](FC) -3.302 -3.302 -3.302 iso= -3.302
J[10,23](SD) 0.048 -0.007 0.041 iso= 0.027
J[10,23](SD/FC) 1.013 -0.154 -0.859 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) -2.284 -3.567 -4.027 iso= -3.293
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2059
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5962 -0.2682 0.2909
-2.0672 -0.4037 -2.5250
0.9149 -0.7808 -1.5214
Paramagnetic contribution to J (Hz):
2.5172 0.2013 -0.2696
1.9757 0.4608 2.4006
-0.8459 0.6418 1.5199
Fermi-contact contribution to J (Hz):
-1.5494 0.0000 0.0000
0.0000 -1.5494 0.0000
0.0000 0.0000 -1.5494
Spin-dipolar contribution to J (Hz):
0.0499 -0.0216 0.0127
0.0000 -0.0025 -0.0121
0.0000 -0.0166 -0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0314 0.3795 -0.3397
0.3795 0.1491 0.0615
-0.3397 0.0615 -0.1805
Total spin-spin coupling tensor J (Hz):
-1.5471 0.2910 -0.3058
0.2881 -1.3457 -0.0749
-0.2707 -0.0940 -1.7344
Diagonalized JT*J matrix:
J[10,24](DSO) -1.845 -2.121 -0.555 iso= -1.507
J[10,24](PSO) 1.819 2.053 0.626 iso= 1.499
J[10,24](FC) -1.549 -1.549 -1.549 iso= -1.549
J[10,24](SD) 0.012 0.000 0.032 iso= 0.015
J[10,24](SD/FC) 0.511 0.008 -0.519 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,24](Total) -1.052 -1.610 -1.965 iso= -1.542
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4314
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0382 3.5823 -3.9749
-1.7822 1.9651 -3.6317
0.8036 -1.2356 0.2975
Paramagnetic contribution to J (Hz):
2.0256 -3.5227 3.6912
2.1908 -1.6031 3.0563
-1.4146 0.5004 -0.4020
Fermi-contact contribution to J (Hz):
10.6066 0.0000 0.0000
0.0000 10.6066 0.0000
0.0000 0.0000 10.6066
Spin-dipolar contribution to J (Hz):
-0.0135 0.3748 -0.2442
-0.2419 0.0514 -0.2978
0.2781 -0.0200 -0.0308
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1882 -0.0824 0.0883
-0.0824 -0.1866 0.2148
0.0883 0.2148 -0.0017
Total spin-spin coupling tensor J (Hz):
9.7688 0.3520 -0.4395
0.0843 10.8334 -0.6584
-0.2445 -0.5404 10.4695
Diagonalized JT*J matrix:
J[10,25](DSO) -3.671 -1.197 4.092 iso= -0.259
J[10,25](PSO) 2.474 0.709 -3.162 iso= 0.007
J[10,25](FC) 10.607 10.607 10.607 iso= 10.607
J[10,25](SD) -0.004 -0.172 0.183 iso= 0.002
J[10,25](SD/FC) 0.223 0.128 -0.351 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,25](Total) 9.629 10.074 11.368 iso= 10.357
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7598
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2066 -1.9061 -3.1432
-6.9574 1.8904 11.7044
-1.5754 1.9185 -2.4330
Paramagnetic contribution to J (Hz):
2.5481 0.9901 2.0780
5.6843 -0.4747 -10.1080
0.5771 -0.9016 2.6084
Fermi-contact contribution to J (Hz):
-19.5893 0.0000 0.0000
0.0000 -19.5893 0.0000
0.0000 0.0000 -19.5893
Spin-dipolar contribution to J (Hz):
-0.0316 0.1422 -0.4896
-0.2810 0.7700 0.2352
-0.4225 -0.4948 0.5743
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.5529 0.2604 2.5956
0.2604 -1.8673 0.9136
2.5956 0.9136 -0.6856
Total spin-spin coupling tensor J (Hz):
-17.7264 -0.5134 1.0407
-1.2938 -19.2709 2.7452
1.1747 1.4358 -19.5251
Diagonalized JT*J matrix:
J[11,12](DSO) -4.437 8.272 -7.585 iso= -1.250
J[11,12](PSO) 3.231 -5.577 7.028 iso= 1.561
J[11,12](FC) -19.589 -19.589 -19.589 iso= -19.589
J[11,12](SD) -0.249 0.677 0.884 iso= 0.438
J[11,12](SD/FC) 3.868 -1.160 -2.708 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -17.176 -17.377 -21.970 iso= -18.841
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0720
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.0789 0.0392 -1.2510
-0.0818 -4.5601 2.3683
-1.3167 0.3889 2.9712
Paramagnetic contribution to J (Hz):
4.7178 -0.0522 1.2437
0.0836 4.2556 -2.2723
1.3780 -0.3123 -2.3366
Fermi-contact contribution to J (Hz):
12.2473 0.0000 0.0000
0.0000 12.2473 0.0000
0.0000 0.0000 12.2473
Spin-dipolar contribution to J (Hz):
0.0646 -0.0092 -0.0239
0.0263 0.0392 -0.0029
-0.0138 0.0086 -0.0345
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0674 -0.0119 -0.6874
-0.0119 0.2583 0.3052
-0.6874 0.3052 -0.3255
Total spin-spin coupling tensor J (Hz):
12.0182 -0.0342 -0.7187
0.0162 12.2403 0.3983
-0.6400 0.3904 12.5220
Diagonalized JT*J matrix:
J[11,13](DSO) -3.799 -4.727 1.858 iso= -2.223
J[11,13](PSO) 3.792 4.399 -1.554 iso= 2.212
J[11,13](FC) 12.247 12.247 12.247 iso= 12.247
J[11,13](SD) 0.006 0.052 0.012 iso= 0.023
J[11,13](SD/FC) -0.769 0.211 0.558 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 11.477 12.182 13.122 iso= 12.260
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7539
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3114 0.1795 2.5171
0.8596 -2.5318 1.7868
1.2541 0.3150 0.9196
Paramagnetic contribution to J (Hz):
2.3181 -0.1181 -2.2799
-0.8022 2.3900 -1.7289
-1.0325 -0.2516 -0.8320
Fermi-contact contribution to J (Hz):
-0.1320 0.0000 0.0000
0.0000 -0.1320 0.0000
0.0000 0.0000 -0.1320
Spin-dipolar contribution to J (Hz):
-0.0028 -0.0121 -0.0216
-0.0207 0.0009 0.0070
-0.0133 0.0031 -0.0153
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1653 -0.0513 -0.1905
-0.0513 0.2772 0.0024
-0.1905 0.0024 -0.1119
Total spin-spin coupling tensor J (Hz):
-0.2935 -0.0020 0.0251
-0.0146 0.0043 0.0674
0.0179 0.0688 -0.1717
Diagonalized JT*J matrix:
J[11,14](DSO) -1.445 0.445 -2.924 iso= -1.308
J[11,14](PSO) 1.373 -0.339 2.843 iso= 1.292
J[11,14](FC) -0.132 -0.132 -0.132 iso= -0.132
J[11,14](SD) 0.001 -0.021 0.002 iso= -0.006
J[11,14](SD/FC) 0.230 -0.143 -0.087 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 0.027 -0.190 -0.298 iso= -0.154
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5121
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4936 0.9553 3.5835
1.8704 2.1880 3.5223
-0.9705 0.0637 1.3986
Paramagnetic contribution to J (Hz):
-1.2155 -0.6054 -3.1170
-1.4860 -2.3503 -3.2510
1.3673 0.1493 -1.5008
Fermi-contact contribution to J (Hz):
-0.3392 0.0000 0.0000
0.0000 -0.3392 0.0000
0.0000 0.0000 -0.3392
Spin-dipolar contribution to J (Hz):
0.0317 0.0805 -0.0528
0.0214 0.0188 0.0076
0.0815 0.0628 0.0429
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0167 0.2833 0.3542
0.2833 0.2542 0.4029
0.3542 0.4029 -0.2375
Total spin-spin coupling tensor J (Hz):
-0.0462 0.7137 0.7679
0.6891 -0.2285 0.6818
0.8324 0.6787 -0.6359
Diagonalized JT*J matrix:
J[11,15](DSO) 0.472 4.391 0.216 iso= 1.693
J[11,15](PSO) -0.808 -3.764 -0.495 iso= -1.689
J[11,15](FC) -0.339 -0.339 -0.339 iso= -0.339
J[11,15](SD) -0.027 0.092 0.028 iso= 0.031
J[11,15](SD/FC) -0.142 0.579 -0.437 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -0.844 0.960 -1.026 iso= -0.304
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9434
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1903 -0.5944 2.6859
0.6277 -1.0360 0.1406
-0.3386 0.0080 -0.7313
Paramagnetic contribution to J (Hz):
-1.0293 0.5571 -2.5848
-0.6665 0.9105 -0.1635
0.4396 -0.0278 0.6384
Fermi-contact contribution to J (Hz):
0.1013 0.0000 0.0000
0.0000 0.1013 0.0000
0.0000 0.0000 0.1013
Spin-dipolar contribution to J (Hz):
-0.0124 -0.0031 0.0037
0.0130 -0.0117 -0.0113
-0.0060 -0.0149 -0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0475 0.0467 0.0004
0.0467 -0.0088 0.0353
0.0004 0.0353 -0.0386
Total spin-spin coupling tensor J (Hz):
0.2973 0.0062 0.1051
0.0208 -0.0447 0.0011
0.0954 0.0006 -0.0334
Diagonalized JT*J matrix:
J[11,16](DSO) -1.059 -1.195 1.677 iso= -0.192
J[11,16](PSO) 0.937 1.064 -1.482 iso= 0.173
J[11,16](FC) 0.101 0.101 0.101 iso= 0.101
J[11,16](SD) -0.007 -0.008 -0.012 iso= -0.009
J[11,16](SD/FC) -0.017 -0.025 0.042 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) -0.044 -0.062 0.325 iso= 0.073
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2346
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1187 -0.6872 2.2985
-0.6917 -1.7334 -1.1602
1.3862 -0.7478 -0.0514
Paramagnetic contribution to J (Hz):
1.1761 0.6111 -2.1546
0.6336 1.6496 1.0974
-1.2704 0.6789 0.0415
Fermi-contact contribution to J (Hz):
-0.0416 0.0000 0.0000
0.0000 -0.0416 0.0000
0.0000 0.0000 -0.0416
Spin-dipolar contribution to J (Hz):
-0.0099 0.0097 -0.0191
0.0097 -0.0074 -0.0019
-0.0036 -0.0094 -0.0059
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1618 0.0550 0.0011
0.0550 0.0481 -0.0493
0.0011 -0.0493 0.1137
Total spin-spin coupling tensor J (Hz):
-0.1559 -0.0113 0.1259
0.0067 -0.0847 -0.1140
0.1133 -0.1277 0.0563
Diagonalized JT*J matrix:
J[11,17](DSO) -1.462 0.935 -2.377 iso= -0.968
J[11,17](PSO) 1.411 -0.848 2.304 iso= 0.956
J[11,17](FC) -0.042 -0.042 -0.042 iso= -0.042
J[11,17](SD) -0.009 -0.008 -0.007 iso= -0.008
J[11,17](SD/FC) 0.002 0.106 -0.108 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) -0.099 0.144 -0.229 iso= -0.061
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8646
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0446 -1.5588 1.6387
-1.3529 0.1230 -1.3745
-0.5783 0.5455 -1.5906
Paramagnetic contribution to J (Hz):
0.0434 1.3562 -1.6004
1.1614 -0.0859 1.3469
0.6098 -0.5705 1.4572
Fermi-contact contribution to J (Hz):
-0.0305 0.0000 0.0000
0.0000 -0.0305 0.0000
0.0000 0.0000 -0.0305
Spin-dipolar contribution to J (Hz):
0.0050 -0.0039 0.0039
0.0225 0.0086 -0.0044
-0.0161 0.0316 0.0117
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0944 0.1264 -0.0470
0.1264 0.0605 0.0443
-0.0470 0.0443 0.0340
Total spin-spin coupling tensor J (Hz):
-0.0320 -0.0801 -0.0048
-0.0427 0.0757 0.0123
-0.0317 0.0510 -0.1183
Diagonalized JT*J matrix:
J[11,18](DSO) -0.536 -1.257 0.370 iso= -0.474
J[11,18](PSO) 0.561 1.161 -0.307 iso= 0.472
J[11,18](FC) -0.030 -0.030 -0.030 iso= -0.030
J[11,18](SD) 0.009 0.024 -0.008 iso= 0.008
J[11,18](SD/FC) -0.044 0.103 -0.059 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) -0.039 0.000 -0.036 iso= -0.025
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2650
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.1327 -0.6390 2.0037
0.5316 3.6571 -1.0015
-2.1695 1.8072 2.5139
Paramagnetic contribution to J (Hz):
-3.5735 -0.0468 -2.0627
-1.2001 -3.7022 1.0483
1.9892 -1.6839 -2.9724
Fermi-contact contribution to J (Hz):
-0.2468 0.0000 0.0000
0.0000 -0.2468 0.0000
0.0000 0.0000 -0.2468
Spin-dipolar contribution to J (Hz):
-0.0224 0.0459 -0.0448
0.0102 -0.0382 0.0734
0.0508 0.0028 -0.1215
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7807 -0.8172 -0.1974
-0.8172 -0.1252 0.1574
-0.1974 0.1574 -0.6555
Total spin-spin coupling tensor J (Hz):
1.0708 -1.4571 -0.3012
-1.4755 -0.4553 0.2775
-0.3270 0.2834 -1.4823
Diagonalized JT*J matrix:
J[11,19](DSO) 3.794 2.416 4.094 iso= 3.435
J[11,19](PSO) -4.271 -2.894 -3.083 iso= -3.416
J[11,19](FC) -0.247 -0.247 -0.247 iso= -0.247
J[11,19](SD) 0.000 -0.134 -0.049 iso= -0.061
J[11,19](SD/FC) -0.593 -0.699 1.292 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) -1.317 -1.557 2.007 iso= -0.289
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6299
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9782 1.4455 -0.1413
0.7854 4.2302 -3.1898
-0.2614 1.7785 0.9849
Paramagnetic contribution to J (Hz):
-1.3183 -1.5146 0.1713
-0.8780 -3.6468 2.9838
0.2790 -1.8663 -1.2711
Fermi-contact contribution to J (Hz):
0.0223 0.0000 0.0000
0.0000 0.0223 0.0000
0.0000 0.0000 0.0223
Spin-dipolar contribution to J (Hz):
-0.0084 0.0203 -0.0012
0.0285 0.0506 0.0429
-0.0071 -0.0710 -0.0097
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3502 0.2548 0.0279
0.2548 0.5813 -0.1662
0.0279 -0.1662 -0.2311
Total spin-spin coupling tensor J (Hz):
-0.6764 0.2060 0.0567
0.1906 1.2376 -0.3293
0.0384 -0.3250 -0.5047
Diagonalized JT*J matrix:
J[11,20](DSO) 0.840 0.814 4.540 iso= 2.064
J[11,20](PSO) -1.145 -1.138 -3.953 iso= -2.079
J[11,20](FC) 0.022 0.022 0.022 iso= 0.022
J[11,20](SD) -0.012 -0.013 0.057 iso= 0.011
J[11,20](SD/FC) -0.229 -0.419 0.648 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) -0.524 -0.733 1.314 iso= 0.019
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9915
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2157 -0.5751 0.9097
-0.6023 0.6518 -2.8383
0.2343 -0.6851 -1.2858
Paramagnetic contribution to J (Hz):
2.1129 0.4794 -0.8548
0.5127 -0.4884 2.7069
-0.1852 0.5584 1.2140
Fermi-contact contribution to J (Hz):
-0.0467 0.0000 0.0000
0.0000 -0.0467 0.0000
0.0000 0.0000 -0.0467
Spin-dipolar contribution to J (Hz):
0.0005 0.0200 -0.0118
0.0011 -0.0251 0.0044
-0.0060 0.0165 0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0407 0.1467 -0.0220
0.1467 -0.1352 0.0961
-0.0220 0.0961 0.0945
Total spin-spin coupling tensor J (Hz):
-0.1083 0.0710 0.0212
0.0582 -0.0436 -0.0309
0.0212 -0.0141 -0.0210
Diagonalized JT*J matrix:
J[11,21](DSO) -0.411 -0.958 -1.481 iso= -0.950
J[11,21](PSO) 0.433 0.919 1.486 iso= 0.946
J[11,21](FC) -0.047 -0.047 -0.047 iso= -0.047
J[11,21](SD) -0.009 -0.002 -0.010 iso= -0.007
J[11,21](SD/FC) 0.031 0.072 -0.103 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) -0.002 -0.016 -0.155 iso= -0.058
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9196
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2121 -0.6421 1.5845
0.0014 -2.3221 -2.1121
0.2307 -1.6303 1.1886
Paramagnetic contribution to J (Hz):
3.0769 0.6080 -1.5297
-0.0399 2.2762 1.9495
-0.1367 1.4458 -1.0517
Fermi-contact contribution to J (Hz):
-0.6094 0.0000 0.0000
0.0000 -0.6094 0.0000
0.0000 0.0000 -0.6094
Spin-dipolar contribution to J (Hz):
0.0260 -0.0149 0.0030
0.0159 -0.0119 0.0238
-0.0053 -0.0102 -0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0998 0.0919 0.0061
0.0919 0.0222 0.1139
0.0061 0.1139 -0.1220
Total spin-spin coupling tensor J (Hz):
-0.6188 0.0430 0.0639
0.0693 -0.6450 -0.0250
0.0947 -0.0808 -0.6036
Diagonalized JT*J matrix:
J[11,22](DSO) 0.146 -1.285 -3.207 iso= -1.449
J[11,22](PSO) -0.057 1.309 3.049 iso= 1.434
J[11,22](FC) -0.609 -0.609 -0.609 iso= -0.609
J[11,22](SD) 0.005 -0.007 0.007 iso= 0.002
J[11,22](SD/FC) -0.017 0.005 0.012 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) -0.532 -0.588 -0.748 iso= -0.622
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4232
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4721 0.5269 -1.4118
0.3945 -2.5032 -0.9842
-1.3224 -1.1981 0.6023
Paramagnetic contribution to J (Hz):
2.3885 -0.4725 1.3305
-0.3515 2.4632 0.8736
1.2407 1.0875 -0.5156
Fermi-contact contribution to J (Hz):
6.5422 0.0000 0.0000
0.0000 6.5422 0.0000
0.0000 0.0000 6.5422
Spin-dipolar contribution to J (Hz):
-0.0231 -0.0111 0.0011
-0.0050 0.0079 0.0152
-0.0041 0.0110 -0.0242
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0376 -0.0701 0.0251
-0.0701 0.1289 0.1473
0.0251 0.1473 -0.0915
Total spin-spin coupling tensor J (Hz):
6.3979 -0.0268 -0.0551
-0.0321 6.6391 0.0519
-0.0607 0.0476 6.5132
Diagonalized JT*J matrix:
J[11,23](DSO) -2.989 1.400 -2.784 iso= -1.458
J[11,23](PSO) 2.873 -1.217 2.681 iso= 1.445
J[11,23](FC) 6.542 6.542 6.542 iso= 6.542
J[11,23](SD) -0.024 -0.029 0.014 iso= -0.013
J[11,23](SD/FC) -0.028 -0.184 0.212 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) 6.374 6.512 6.665 iso= 6.517
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3557
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0024 0.5587 -0.9001
1.1924 -0.2826 -2.8410
-0.4695 -0.4835 -0.7067
Paramagnetic contribution to J (Hz):
1.9194 -0.4983 0.8571
-1.1343 0.3268 2.7309
0.4193 0.3585 0.6998
Fermi-contact contribution to J (Hz):
3.4248 0.0000 0.0000
0.0000 3.4248 0.0000
0.0000 0.0000 3.4248
Spin-dipolar contribution to J (Hz):
-0.0194 -0.0076 -0.0017
0.0050 -0.0114 0.0053
-0.0028 0.0244 -0.0075
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0222 0.0391 -0.0001
0.0391 -0.0153 0.1302
-0.0001 0.1302 0.0374
Total spin-spin coupling tensor J (Hz):
3.3001 0.0918 -0.0448
0.1022 3.4423 0.0254
-0.0532 0.0296 3.4479
Diagonalized JT*J matrix:
J[11,24](DSO) -2.174 -0.616 -0.202 iso= -0.997
J[11,24](PSO) 2.082 0.615 0.249 iso= 0.982
J[11,24](FC) 3.425 3.425 3.425 iso= 3.425
J[11,24](SD) -0.020 -0.006 -0.012 iso= -0.013
J[11,24](SD/FC) -0.076 0.044 0.032 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,24](Total) 3.236 3.463 3.492 iso= 3.397
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0949
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2326 1.2664 -2.6859
1.4823 -1.9780 -1.4252
-0.5057 0.0028 -2.0175
Paramagnetic contribution to J (Hz):
0.2705 -1.1248 2.5657
-1.4044 1.9431 1.3585
0.4546 -0.0590 1.9597
Fermi-contact contribution to J (Hz):
-3.2481 0.0000 0.0000
0.0000 -3.2481 0.0000
0.0000 0.0000 -3.2481
Spin-dipolar contribution to J (Hz):
0.0501 0.0002 0.0019
-0.0146 0.0288 -0.0499
0.0051 -0.0062 0.0017
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6751 -0.4416 0.2456
-0.4416 0.2585 -0.5210
0.2456 -0.5210 0.4168
Total spin-spin coupling tensor J (Hz):
-3.8352 -0.2999 0.1273
-0.3782 -2.9957 -0.6376
0.1996 -0.5833 -2.8875
Diagonalized JT*J matrix:
J[11,25](DSO) -2.101 -2.314 0.187 iso= -1.409
J[11,25](PSO) 2.060 2.214 -0.101 iso= 1.391
J[11,25](FC) -3.248 -3.248 -3.248 iso= -3.248
J[11,25](SD) 0.046 -0.007 0.041 iso= 0.027
J[11,25](SD/FC) 0.991 -0.154 -0.838 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,25](Total) -2.251 -3.509 -3.958 iso= -3.239
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4067
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2115 -0.1465 -0.7170
0.3066 -1.0129 0.6505
1.9800 -6.4501 3.7722
Paramagnetic contribution to J (Hz):
0.8320 -0.0142 0.9724
-0.4331 0.7952 -1.0865
-1.6691 5.9315 -3.1224
Fermi-contact contribution to J (Hz):
6.1406 0.0000 0.0000
0.0000 6.1406 0.0000
0.0000 0.0000 6.1406
Spin-dipolar contribution to J (Hz):
0.0458 0.0082 0.0812
-0.1394 0.1600 0.0110
0.0102 -0.0200 0.2176
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2454 0.0481 -0.1210
0.0481 -0.0644 -0.3899
-0.1210 -0.3899 0.3110
Total spin-spin coupling tensor J (Hz):
5.5615 -0.1044 0.2156
-0.2178 6.0184 -0.8149
0.2002 -0.9286 7.3191
Diagonalized JT*J matrix:
J[12,13](DSO) -1.270 -2.350 5.168 iso= 0.516
J[12,13](PSO) 0.830 1.928 -4.254 iso= -0.498
J[12,13](FC) 6.141 6.141 6.141 iso= 6.141
J[12,13](SD) 0.034 0.165 0.224 iso= 0.141
J[12,13](SD/FC) -0.235 -0.272 0.508 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 5.500 5.613 7.786 iso= 6.300
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5191
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2994 -2.1944 1.1624
0.9628 -1.9366 0.6459
2.1985 -1.9418 0.2612
Paramagnetic contribution to J (Hz):
-0.1697 2.1428 -0.9464
-1.0187 1.7392 -0.7005
-1.9747 1.9084 -0.2759
Fermi-contact contribution to J (Hz):
-0.2917 0.0000 0.0000
0.0000 -0.2917 0.0000
0.0000 0.0000 -0.2917
Spin-dipolar contribution to J (Hz):
-0.0150 -0.0172 -0.0057
-0.0071 0.0057 0.0220
0.0250 0.0127 -0.0057
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0621 0.0625 -0.0263
0.0625 -0.0848 -0.0113
-0.0263 -0.0113 0.1467
Total spin-spin coupling tensor J (Hz):
-0.2392 -0.0064 0.1839
-0.0005 -0.5683 -0.0439
0.2225 -0.0319 -0.1654
Diagonalized JT*J matrix:
J[12,14](DSO) 1.985 -1.362 -1.999 iso= -0.459
J[12,14](PSO) -1.729 1.224 1.799 iso= 0.431
J[12,14](FC) -0.292 -0.292 -0.292 iso= -0.292
J[12,14](SD) -0.001 -0.026 0.011 iso= -0.005
J[12,14](SD/FC) 0.042 0.050 -0.092 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.005 -0.405 -0.573 iso= -0.324
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5557
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7951 -3.4759 0.7891
2.0625 -0.1290 0.8684
-1.3295 0.2119 0.9471
Paramagnetic contribution to J (Hz):
-3.1007 3.3524 -0.5985
-2.0818 -0.2305 -0.8591
1.4927 -0.2294 -1.2767
Fermi-contact contribution to J (Hz):
-0.3146 0.0000 0.0000
0.0000 -0.3146 0.0000
0.0000 0.0000 -0.3146
Spin-dipolar contribution to J (Hz):
0.0696 0.0447 -0.0291
-0.0711 0.0381 -0.0280
0.0294 0.0086 -0.0307
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5687 -0.1558 -0.0778
-0.1558 -0.4208 0.1216
-0.0778 0.1216 -0.1482
Total spin-spin coupling tensor J (Hz):
1.0181 -0.2347 0.0837
-0.2462 -1.0569 0.1028
0.1149 0.1127 -0.8230
Diagonalized JT*J matrix:
J[12,15](DSO) 1.134 3.841 -0.362 iso= 1.538
J[12,15](PSO) -1.457 -3.162 0.012 iso= -1.536
J[12,15](FC) -0.315 -0.315 -0.315 iso= -0.315
J[12,15](SD) -0.029 0.074 0.032 iso= 0.026
J[12,15](SD/FC) -0.111 0.569 -0.458 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.778 1.007 -1.091 iso= -0.287
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7233
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5618 -2.2584 0.6024
0.1328 -1.3126 -0.0250
-0.3804 0.1379 -1.4331
Paramagnetic contribution to J (Hz):
-0.4494 2.1838 -0.5949
-0.2062 1.2590 0.0263
0.4145 -0.1478 1.3582
Fermi-contact contribution to J (Hz):
-0.0014 0.0000 0.0000
0.0000 -0.0014 0.0000
0.0000 0.0000 -0.0014
Spin-dipolar contribution to J (Hz):
-0.0013 -0.0088 -0.0088
0.0112 0.0090 0.0019
0.0034 -0.0059 -0.0084
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0332 0.0140 -0.0296
0.0140 0.0053 0.0322
-0.0296 0.0322 0.0279
Total spin-spin coupling tensor J (Hz):
0.0765 -0.0694 -0.0309
-0.0482 -0.0408 0.0353
0.0080 0.0164 -0.0568
Diagonalized JT*J matrix:
J[12,16](DSO) -1.039 -1.562 0.417 iso= -0.728
J[12,16](PSO) 1.018 1.494 -0.344 iso= 0.723
J[12,16](FC) -0.001 -0.001 -0.001 iso= -0.001
J[12,16](SD) -0.006 0.006 -0.001 iso= -0.000
J[12,16](SD/FC) -0.000 -0.012 0.012 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.028 -0.076 0.083 iso= -0.007
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9032
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9208 -1.9883 0.6688
-0.9307 -1.0305 -0.4287
1.0715 -1.2085 -1.6106
Paramagnetic contribution to J (Hz):
0.9788 1.8890 -0.6089
0.8412 1.0175 0.3897
-1.0107 1.1641 1.5686
Fermi-contact contribution to J (Hz):
0.0410 0.0000 0.0000
0.0000 0.0410 0.0000
0.0000 0.0000 0.0410
Spin-dipolar contribution to J (Hz):
-0.0051 -0.0052 -0.0082
0.0090 0.0054 0.0072
0.0086 -0.0118 0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1357 0.0262 -0.0183
0.0262 0.0630 -0.0179
-0.0183 -0.0179 0.0727
Total spin-spin coupling tensor J (Hz):
-0.0418 -0.0784 0.0335
-0.0543 0.0965 -0.0496
0.0511 -0.0741 0.0722
Diagonalized JT*J matrix:
J[12,17](DSO) -2.129 -1.906 0.473 iso= -1.187
J[12,17](PSO) 2.062 1.892 -0.389 iso= 1.188
J[12,17](FC) 0.041 0.041 0.041 iso= 0.041
J[12,17](SD) -0.001 -0.002 0.004 iso= 0.000
J[12,17](SD/FC) 0.047 -0.091 0.044 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) 0.020 -0.067 0.174 iso= 0.042
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8090
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1321 -2.0512 0.0946
-0.2816 0.4550 -0.1112
-1.4723 2.2219 -0.6610
Paramagnetic contribution to J (Hz):
0.1923 1.8849 -0.1650
0.0950 -0.4462 0.1696
1.3821 -2.1376 0.5548
Fermi-contact contribution to J (Hz):
0.0044 0.0000 0.0000
0.0000 0.0044 0.0000
0.0000 0.0000 0.0044
Spin-dipolar contribution to J (Hz):
-0.0052 0.0143 -0.0005
-0.0088 0.0097 -0.0182
-0.0173 0.0248 0.0019
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1177 0.0006 0.0435
0.0006 0.1009 0.0294
0.0435 0.0294 0.0168
Total spin-spin coupling tensor J (Hz):
-0.0582 -0.1514 -0.0274
-0.1948 0.1238 0.0696
-0.0640 0.1385 -0.0830
Diagonalized JT*J matrix:
J[12,19](DSO) -0.801 -1.087 1.550 iso= -0.113
J[12,19](PSO) 0.673 0.963 -1.335 iso= 0.100
J[12,19](FC) 0.004 0.004 0.004 iso= 0.004
J[12,19](SD) -0.002 0.006 0.003 iso= 0.002
J[12,19](SD/FC) 0.037 -0.052 0.015 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) -0.090 -0.165 0.238 iso= -0.006
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0383
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3786 -0.0405 0.0250
-0.6330 1.6165 -0.3140
-0.4883 1.8446 -2.0736
Paramagnetic contribution to J (Hz):
2.2640 -0.0314 -0.0378
0.5489 -1.3976 0.3476
0.4773 -1.8046 1.9536
Fermi-contact contribution to J (Hz):
0.0223 0.0000 0.0000
0.0000 0.0223 0.0000
0.0000 0.0000 0.0223
Spin-dipolar contribution to J (Hz):
0.0044 -0.0041 0.0068
0.0231 -0.0232 -0.0147
0.0117 0.0086 0.0012
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0407 0.1256 0.0411
0.1256 -0.1331 -0.0399
0.0411 -0.0399 0.0924
Total spin-spin coupling tensor J (Hz):
-0.0471 0.0495 0.0351
0.0646 0.0849 -0.0210
0.0418 0.0087 -0.0040
Diagonalized JT*J matrix:
J[12,20](DSO) -2.383 0.283 -0.736 iso= -0.945
J[12,20](PSO) 2.262 -0.157 0.715 iso= 0.940
J[12,20](FC) 0.022 0.022 0.022 iso= 0.022
J[12,20](SD) 0.008 -0.023 -0.003 iso= -0.006
J[12,20](SD/FC) 0.104 -0.176 0.072 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) 0.014 -0.051 0.071 iso= 0.011
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3036
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5968 -1.6550 0.6542
-0.8231 -0.6233 -0.8827
0.9804 -2.9329 -1.4686
Paramagnetic contribution to J (Hz):
2.5267 1.5609 -0.5947
0.7300 0.7057 0.7362
-0.9239 2.7915 1.4781
Fermi-contact contribution to J (Hz):
1.0980 0.0000 0.0000
0.0000 1.0980 0.0000
0.0000 0.0000 1.0980
Spin-dipolar contribution to J (Hz):
0.0237 -0.0136 0.0029
0.0219 0.0200 0.0192
0.0032 -0.0098 0.0221
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1606 0.0442 -0.2308
0.0442 -0.1605 0.0972
-0.2308 0.0972 -0.0004
Total spin-spin coupling tensor J (Hz):
1.2122 -0.0635 -0.1684
-0.0271 1.0399 -0.0301
-0.1711 -0.0540 1.1292
Diagonalized JT*J matrix:
J[12,22](DSO) -3.072 1.359 -2.975 iso= -1.563
J[12,22](PSO) 2.963 -1.130 2.878 iso= 1.570
J[12,22](FC) 1.098 1.098 1.098 iso= 1.098
J[12,22](SD) 0.030 0.016 0.020 iso= 0.022
J[12,22](SD/FC) -0.065 -0.260 0.325 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,22](Total) 0.953 1.083 1.346 iso= 1.127
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3295
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0079 1.0856 -0.5641
-0.1394 -0.3061 -0.3718
-0.1893 -3.0324 -0.4536
Paramagnetic contribution to J (Hz):
1.9120 -1.0471 0.5362
0.1867 0.3499 0.2393
0.1510 2.9146 0.4644
Fermi-contact contribution to J (Hz):
3.8658 0.0000 0.0000
0.0000 3.8658 0.0000
0.0000 0.0000 3.8658
Spin-dipolar contribution to J (Hz):
-0.0165 -0.0091 -0.0049
-0.0137 -0.0112 0.0256
-0.0088 -0.0039 -0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0188 -0.1228 -0.0090
-0.1228 -0.0084 0.0435
-0.0090 0.0435 -0.0103
Total spin-spin coupling tensor J (Hz):
3.7721 -0.0934 -0.0418
-0.0892 3.8899 -0.0633
-0.0562 -0.0782 3.8562
Diagonalized JT*J matrix:
J[12,23](DSO) -1.919 -1.296 0.447 iso= -0.923
J[12,23](PSO) 1.835 1.251 -0.359 iso= 0.909
J[12,23](FC) 3.866 3.866 3.866 iso= 3.866
J[12,23](SD) -0.023 0.000 -0.016 iso= -0.013
J[12,23](SD/FC) -0.072 0.052 0.021 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,23](Total) 3.686 3.873 3.959 iso= 3.839
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9123
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9658 0.6326 -0.2448
0.0361 0.6085 -0.9743
-0.0203 -0.9790 -2.4179
Paramagnetic contribution to J (Hz):
2.8842 -0.6079 0.2294
-0.0017 -0.5100 0.8960
0.0047 0.9003 2.3779
Fermi-contact contribution to J (Hz):
0.8544 0.0000 0.0000
0.0000 0.8544 0.0000
0.0000 0.0000 0.8544
Spin-dipolar contribution to J (Hz):
-0.0106 0.0025 -0.0114
-0.0136 -0.0196 0.0099
-0.0065 0.0157 0.0042
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0222 -0.0659 -0.0439
-0.0659 -0.1109 0.1798
-0.0439 0.1798 0.0887
Total spin-spin coupling tensor J (Hz):
0.7846 -0.0388 -0.0708
-0.0451 0.8223 0.1115
-0.0660 0.1168 0.9074
Diagonalized JT*J matrix:
J[12,24](DSO) -0.085 -2.216 -2.474 iso= -1.592
J[12,24](PSO) 0.173 2.178 2.402 iso= 1.584
J[12,24](FC) 0.854 0.854 0.854 iso= 0.854
J[12,24](SD) -0.022 -0.017 0.013 iso= -0.009
J[12,24](SD/FC) -0.178 -0.042 0.220 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,24](Total) 0.742 0.758 1.015 iso= 0.838
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2023
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7104 3.2604 -0.7042
0.6671 -0.2277 -0.3067
-0.1660 -0.3672 -2.5517
Paramagnetic contribution to J (Hz):
1.6984 -3.1109 0.6442
-0.5218 0.2997 0.2556
0.1548 0.3424 2.4668
Fermi-contact contribution to J (Hz):
-1.7586 0.0000 0.0000
0.0000 -1.7586 0.0000
0.0000 0.0000 -1.7586
Spin-dipolar contribution to J (Hz):
0.0271 0.0114 0.0317
0.0276 -0.0017 0.0064
0.0205 -0.0073 0.0159
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4011 -0.3480 0.1061
-0.3480 0.1202 -0.2397
0.1061 -0.2397 0.2809
Total spin-spin coupling tensor J (Hz):
-2.1447 -0.1871 0.0778
-0.1752 -1.5682 -0.2844
0.1153 -0.2718 -1.5466
Diagonalized JT*J matrix:
J[12,25](DSO) -1.767 -2.146 -0.576 iso= -1.497
J[12,25](PSO) 1.744 2.073 0.648 iso= 1.488
J[12,25](FC) -1.759 -1.759 -1.759 iso= -1.759
J[12,25](SD) 0.010 -0.003 0.034 iso= 0.014
J[12,25](SD/FC) 0.534 0.010 -0.544 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,25](Total) -1.237 -1.825 -2.197 iso= -1.753
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3094
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.8660 -1.3160 -3.3085
2.7582 -0.3995 -1.8073
3.4016 -0.3870 -1.3896
Paramagnetic contribution to J (Hz):
-3.8619 1.5812 3.2061
-2.4054 -0.0405 1.8114
-3.3882 0.4368 0.9213
Fermi-contact contribution to J (Hz):
10.5781 0.0000 0.0000
0.0000 10.5781 0.0000
0.0000 0.0000 10.5781
Spin-dipolar contribution to J (Hz):
0.2854 0.0849 0.0185
0.0048 0.1131 0.1512
-0.0710 0.0433 0.2356
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6031 0.0916 0.0583
0.0916 -0.2541 -0.0639
0.0583 -0.0639 -0.3482
Total spin-spin coupling tensor J (Hz):
12.4707 0.4417 -0.0255
0.4492 9.9970 0.0914
0.0008 0.0293 9.9972
Diagonalized JT*J matrix:
J[13,14](DSO) 0.222 -2.100 4.955 iso= 1.026
J[13,14](PSO) -0.745 1.652 -3.889 iso= -0.994
J[13,14](FC) 10.578 10.578 10.578 iso= 10.578
J[13,14](SD) 0.049 0.290 0.295 iso= 0.211
J[13,14](SD/FC) -0.219 -0.389 0.609 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 9.885 10.031 12.548 iso= 10.822
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7803
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4776 -0.9487 -3.3921
3.2512 -3.1651 -3.3140
-3.3361 0.3831 0.6557
Paramagnetic contribution to J (Hz):
0.7128 1.1589 2.8829
-3.0228 2.8550 3.1823
2.8850 -0.5298 -0.6527
Fermi-contact contribution to J (Hz):
0.9109 0.0000 0.0000
0.0000 0.9109 0.0000
0.0000 0.0000 0.9109
Spin-dipolar contribution to J (Hz):
0.0083 -0.0139 -0.0192
0.0259 0.0010 -0.0186
-0.0342 0.0071 -0.0447
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5310 -0.1655 0.0884
-0.1655 0.0038 -0.0340
0.0884 -0.0340 0.5278
Total spin-spin coupling tensor J (Hz):
0.6233 0.0308 -0.4401
0.0889 0.6055 -0.1842
-0.3970 -0.1736 1.3970
Diagonalized JT*J matrix:
J[13,15](DSO) -2.706 -3.619 3.338 iso= -0.996
J[13,15](PSO) 2.572 3.244 -2.901 iso= 0.972
J[13,15](FC) 0.911 0.911 0.911 iso= 0.911
J[13,15](SD) -0.020 -0.002 -0.014 iso= -0.012
J[13,15](SD/FC) -0.319 0.038 0.282 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 0.438 0.573 1.615 iso= 0.875
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3044
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1721 -1.5329 -2.4715
0.2019 -2.8266 -0.0836
-0.9887 0.4145 -1.8369
Paramagnetic contribution to J (Hz):
0.0175 1.4630 2.3535
-0.2596 2.7221 0.0958
0.8512 -0.3976 1.7919
Fermi-contact contribution to J (Hz):
-0.0657 0.0000 0.0000
0.0000 -0.0657 0.0000
0.0000 0.0000 -0.0657
Spin-dipolar contribution to J (Hz):
0.0059 -0.0112 -0.0052
0.0259 0.0062 -0.0147
0.0050 0.0215 0.0116
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2167 0.0560 0.1627
0.0560 0.1121 -0.1037
0.1627 -0.1037 0.1043
Total spin-spin coupling tensor J (Hz):
-0.0869 -0.0250 0.0395
0.0242 -0.0519 -0.1062
0.0303 -0.0653 0.0052
Diagonalized JT*J matrix:
J[13,16](DSO) -2.374 -2.430 0.313 iso= -1.497
J[13,16](PSO) 2.330 2.369 -0.168 iso= 1.511
J[13,16](FC) -0.066 -0.066 -0.066 iso= -0.066
J[13,16](SD) 0.001 0.014 0.009 iso= 0.008
J[13,16](SD/FC) 0.147 0.041 -0.189 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 0.039 -0.072 -0.101 iso= -0.045
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6602
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8537 -2.1136 -2.2068
-1.7667 -0.6440 1.1169
1.3359 -0.7297 -2.0792
Paramagnetic contribution to J (Hz):
-0.6939 1.9283 2.1618
1.6189 0.5465 -1.0956
-1.3756 0.7563 1.9214
Fermi-contact contribution to J (Hz):
-0.3345 0.0000 0.0000
0.0000 -0.3345 0.0000
0.0000 0.0000 -0.3345
Spin-dipolar contribution to J (Hz):
-0.0051 -0.0304 -0.0122
0.0068 -0.0211 0.0076
0.0152 0.0074 0.0176
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0677 0.0390 -0.0338
0.0390 0.0830 0.0738
-0.0338 0.0738 -0.0155
Total spin-spin coupling tensor J (Hz):
-0.2475 -0.1767 -0.0911
-0.1021 -0.3701 0.1027
-0.0582 0.1078 -0.4903
Diagonalized JT*J matrix:
J[13,17](DSO) 2.081 -2.067 -1.884 iso= -0.623
J[13,17](PSO) -1.849 1.904 1.719 iso= 0.591
J[13,17](FC) -0.334 -0.334 -0.334 iso= -0.334
J[13,17](SD) 0.004 -0.012 -0.000 iso= -0.003
J[13,17](SD/FC) -0.020 0.072 -0.052 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) -0.119 -0.437 -0.551 iso= -0.369
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9782
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6583 -1.4825 -1.5863
-1.2518 -1.5648 1.4301
-0.8554 0.9395 -1.6202
Paramagnetic contribution to J (Hz):
1.6537 1.3952 1.5239
1.1640 1.5629 -1.3729
0.7824 -0.8674 1.6102
Fermi-contact contribution to J (Hz):
-0.0764 0.0000 0.0000
0.0000 -0.0764 0.0000
0.0000 0.0000 -0.0764
Spin-dipolar contribution to J (Hz):
-0.0146 0.0043 0.0107
0.0058 -0.0127 -0.0093
0.0126 -0.0110 -0.0020
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0458 0.0803 0.1072
0.0803 0.0135 -0.0832
0.1072 -0.0832 0.0324
Total spin-spin coupling tensor J (Hz):
-0.1413 -0.0027 0.0555
-0.0016 -0.0775 -0.0352
0.0469 -0.0220 -0.0561
Diagonalized JT*J matrix:
J[13,18](DSO) -2.754 -1.814 -0.275 iso= -1.614
J[13,18](PSO) 2.688 1.791 0.347 iso= 1.609
J[13,18](FC) -0.076 -0.076 -0.076 iso= -0.076
J[13,18](SD) 0.007 -0.013 -0.023 iso= -0.010
J[13,18](SD/FC) 0.116 0.023 -0.139 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -0.020 -0.089 -0.166 iso= -0.092
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1863
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1151 -0.8618 -1.3452
-0.2666 -2.3537 0.5390
-1.9473 1.9361 0.4928
Paramagnetic contribution to J (Hz):
2.0685 0.7902 1.2066
0.2023 2.2858 -0.4450
1.8141 -1.8347 -0.4266
Fermi-contact contribution to J (Hz):
-0.0827 0.0000 0.0000
0.0000 -0.0827 0.0000
0.0000 0.0000 -0.0827
Spin-dipolar contribution to J (Hz):
-0.0195 -0.0001 0.0130
0.0090 -0.0041 -0.0177
0.0198 -0.0138 -0.0191
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0269 0.1048 0.1213
0.1048 0.0470 -0.0729
0.1213 -0.0729 -0.0201
Total spin-spin coupling tensor J (Hz):
-0.1757 0.0332 -0.0044
0.0495 -0.1077 0.0033
0.0078 0.0146 -0.0557
Diagonalized JT*J matrix:
J[13,19](DSO) 0.663 -2.789 -1.850 iso= -1.325
J[13,19](PSO) -0.581 2.668 1.841 iso= 1.309
J[13,19](FC) -0.083 -0.083 -0.083 iso= -0.083
J[13,19](SD) -0.023 -0.001 -0.019 iso= -0.014
J[13,19](SD/FC) -0.030 0.114 -0.084 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.054 -0.090 -0.195 iso= -0.113
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9385
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3731 0.5174 0.3965
-0.7497 -0.6675 2.4801
-0.7453 2.7067 -0.2878
Paramagnetic contribution to J (Hz):
3.2215 -0.5423 -0.4318
0.7295 0.7566 -2.2674
0.7326 -2.5195 0.3043
Fermi-contact contribution to J (Hz):
-0.5189 0.0000 0.0000
0.0000 -0.5189 0.0000
0.0000 0.0000 -0.5189
Spin-dipolar contribution to J (Hz):
0.0172 0.0163 -0.0035
-0.0147 -0.0153 0.0209
-0.0059 -0.0178 -0.0065
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0994 0.0599 -0.0889
0.0599 -0.1216 -0.1471
-0.0889 -0.1471 0.0220
Total spin-spin coupling tensor J (Hz):
-0.5539 0.0514 -0.1277
0.0251 -0.5667 0.0865
-0.1075 0.0222 -0.4870
Diagonalized JT*J matrix:
J[13,20](DSO) -0.459 -0.645 -3.224 iso= -1.443
J[13,20](PSO) 0.500 0.712 3.070 iso= 1.427
J[13,20](FC) -0.519 -0.519 -0.519 iso= -0.519
J[13,20](SD) 0.006 -0.007 -0.003 iso= -0.002
J[13,20](SD/FC) 0.076 -0.074 -0.002 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) -0.396 -0.533 -0.679 iso= -0.536
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2846
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6705 -1.0952 -0.6672
-1.4520 0.5025 2.5031
-0.0621 0.3032 -2.4704
Paramagnetic contribution to J (Hz):
2.5914 1.0071 0.6465
1.3502 -0.3356 -2.4021
0.0284 -0.1950 2.3992
Fermi-contact contribution to J (Hz):
1.4067 0.0000 0.0000
0.0000 1.4067 0.0000
0.0000 0.0000 1.4067
Spin-dipolar contribution to J (Hz):
0.0210 0.0142 -0.0096
-0.0160 0.0183 0.0131
0.0060 -0.0169 0.0234
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2318 0.1145 0.0865
0.1145 -0.2151 -0.0533
0.0865 -0.0533 -0.0169
Total spin-spin coupling tensor J (Hz):
1.5804 0.0405 0.0561
-0.0033 1.3768 0.0608
0.0587 0.0380 1.3421
Diagonalized JT*J matrix:
J[13,21](DSO) -2.989 1.365 -3.014 iso= -1.546
J[13,21](PSO) 2.884 -1.138 2.909 iso= 1.552
J[13,21](FC) 1.407 1.407 1.407 iso= 1.407
J[13,21](SD) 0.024 0.019 0.020 iso= 0.021
J[13,21](SD/FC) -0.023 -0.253 0.276 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) 1.302 1.400 1.598 iso= 1.433
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4600
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2040 -3.4477 -1.1501
-2.5491 3.5436 2.6707
1.7845 -4.2320 -2.3604
Paramagnetic contribution to J (Hz):
-0.4506 2.9880 1.2191
2.0939 -2.8749 -2.7531
-1.7296 4.0317 1.9601
Fermi-contact contribution to J (Hz):
3.6245 0.0000 0.0000
0.0000 3.6245 0.0000
0.0000 0.0000 3.6245
Spin-dipolar contribution to J (Hz):
-0.0071 -0.0626 -0.0580
-0.0375 0.1857 -0.0345
0.0919 0.0194 0.1219
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2763 -0.3576 0.0246
-0.3576 -0.0518 -0.0100
0.0246 -0.0100 -0.2236
Total spin-spin coupling tensor J (Hz):
3.6470 -0.8799 0.0356
-0.8502 4.4272 -0.1268
0.1715 -0.1909 3.1225
Diagonalized JT*J matrix:
J[13,22](DSO) -1.534 -2.460 5.381 iso= 0.462
J[13,22](PSO) 1.140 2.041 -4.547 iso= -0.455
J[13,22](FC) 3.625 3.625 3.625 iso= 3.625
J[13,22](SD) 0.002 0.121 0.177 iso= 0.100
J[13,22](SD/FC) -0.144 -0.224 0.369 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) 3.088 3.104 5.005 iso= 3.732
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6700
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2915 2.5627 1.1930
-0.2456 3.0006 1.3257
-1.0321 -3.6841 0.1895
Paramagnetic contribution to J (Hz):
-1.3698 -2.1474 -1.2872
0.6202 -2.6979 -1.4688
0.8954 3.4472 -0.4557
Fermi-contact contribution to J (Hz):
-0.1783 0.0000 0.0000
0.0000 -0.1783 0.0000
0.0000 0.0000 -0.1783
Spin-dipolar contribution to J (Hz):
0.0049 -0.0029 -0.0371
0.0611 0.0506 -0.0439
0.0023 0.0419 0.0421
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0474 0.2763 -0.0578
0.2763 0.3017 -0.2595
-0.0578 -0.2595 -0.2546
Total spin-spin coupling tensor J (Hz):
-0.2992 0.6888 -0.1892
0.7120 0.4767 -0.4465
-0.1922 -0.4545 -0.6571
Diagonalized JT*J matrix:
J[13,23](DSO) 1.050 -0.385 3.816 iso= 1.494
J[13,23](PSO) -1.372 0.059 -3.210 iso= -1.508
J[13,23](FC) -0.178 -0.178 -0.178 iso= -0.178
J[13,23](SD) -0.011 0.041 0.068 iso= 0.033
J[13,23](SD/FC) -0.165 -0.366 0.531 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) -0.677 -0.829 1.027 iso= -0.160
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7690
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9587 1.2572 0.7974
0.5081 1.6583 2.1248
-0.0207 -0.2071 -2.8004
Paramagnetic contribution to J (Hz):
2.8412 -1.1071 -0.7808
-0.3545 -1.3856 -2.0869
0.0423 0.2535 2.6485
Fermi-contact contribution to J (Hz):
0.1460 0.0000 0.0000
0.0000 0.1460 0.0000
0.0000 0.0000 0.1460
Spin-dipolar contribution to J (Hz):
-0.0004 -0.0377 0.0041
0.0053 -0.0259 0.0023
-0.0036 -0.0228 0.0136
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0524 -0.0984 0.0706
-0.0984 -0.1900 -0.1301
0.0706 -0.1301 0.1373
Total spin-spin coupling tensor J (Hz):
0.0806 0.0141 0.0913
0.0605 0.2028 -0.0899
0.0886 -0.1066 0.1450
Diagonalized JT*J matrix:
J[13,24](DSO) -2.256 -0.638 -1.206 iso= -1.367
J[13,24](PSO) 2.125 0.738 1.241 iso= 1.368
J[13,24](FC) 0.146 0.146 0.146 iso= 0.146
J[13,24](SD) 0.003 -0.019 0.003 iso= -0.004
J[13,24](SD/FC) -0.036 -0.060 0.096 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,24](Total) -0.018 0.167 0.280 iso= 0.143
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0506
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5997 2.5101 2.2845
0.6311 -0.7830 1.3260
0.0738 0.5198 -1.5595
Paramagnetic contribution to J (Hz):
0.6417 -2.3799 -2.2084
-0.5221 0.7407 -1.2610
-0.0550 -0.4694 1.4546
Fermi-contact contribution to J (Hz):
0.1094 0.0000 0.0000
0.0000 0.1094 0.0000
0.0000 0.0000 0.1094
Spin-dipolar contribution to J (Hz):
-0.0293 0.0196 -0.0259
-0.0435 -0.0093 -0.0178
-0.0009 0.0357 -0.0218
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0207 -0.0876 -0.0266
-0.0876 -0.0396 -0.0429
-0.0266 -0.0429 0.0606
Total spin-spin coupling tensor J (Hz):
0.1013 0.0622 0.0236
-0.0220 0.0183 0.0043
-0.0087 0.0432 0.0432
Diagonalized JT*J matrix:
J[13,25](DSO) -2.128 -2.233 1.419 iso= -0.981
J[13,25](PSO) 1.983 2.125 -1.271 iso= 0.946
J[13,25](FC) 0.109 0.109 0.109 iso= 0.109
J[13,25](SD) -0.027 0.002 -0.036 iso= -0.020
J[13,25](SD/FC) 0.073 0.049 -0.122 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,25](Total) 0.011 0.053 0.099 iso= 0.054
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7707
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3414 -0.1662 0.2257
-2.2697 -7.2597 -8.0963
3.2111 2.3640 7.8212
Paramagnetic contribution to J (Hz):
4.1414 0.3720 0.3067
2.3127 6.7909 7.0943
-2.4740 -2.6232 -5.2292
Fermi-contact contribution to J (Hz):
-14.3918 0.0000 0.0000
0.0000 -14.3918 0.0000
0.0000 0.0000 -14.3918
Spin-dipolar contribution to J (Hz):
-0.1574 0.3872 0.0789
0.2014 0.8190 -0.4598
0.2865 0.4234 0.6503
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.6321 -1.8521 -1.0411
-1.8521 -2.5677 0.0161
-1.0411 0.0161 -1.0661
Total spin-spin coupling tensor J (Hz):
-12.1170 -1.2590 -0.4298
-1.6076 -16.6093 -1.4457
-0.0176 0.1803 -12.2155
Diagonalized JT*J matrix:
J[14,15](DSO) -5.187 8.488 -8.081 iso= -1.593
J[14,15](PSO) 3.864 -5.726 7.566 iso= 1.901
J[14,15](FC) -14.392 -14.392 -14.392 iso= -14.392
J[14,15](SD) -0.265 0.672 0.905 iso= 0.437
J[14,15](SD/FC) 4.284 -1.173 -3.113 iso= -0.001
--------------- --------------- --------------- ---------------
J[14,15](Total) -11.696 -12.131 -17.115 iso= -13.647
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6207
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0268 -4.0561 -5.1754
0.3737 -1.8380 0.6651
-0.6347 1.9980 0.9485
Paramagnetic contribution to J (Hz):
1.0669 3.6576 4.7142
-0.7106 1.7026 -0.3092
0.1745 -1.6698 -0.9155
Fermi-contact contribution to J (Hz):
0.6710 0.0000 0.0000
0.0000 0.6710 0.0000
0.0000 0.0000 0.6710
Spin-dipolar contribution to J (Hz):
0.0688 0.0029 -0.0648
-0.0101 0.0259 0.0285
0.0362 0.1050 -0.0152
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1522 0.1624 -0.1147
0.1624 -0.2290 -0.1278
-0.1147 -0.1278 0.3823
Total spin-spin coupling tensor J (Hz):
0.6277 -0.2332 -0.6406
-0.1846 0.3324 0.2566
-0.5386 0.3053 1.0712
Diagonalized JT*J matrix:
J[14,16](DSO) -3.576 -2.126 3.785 iso= -0.639
J[14,16](PSO) 3.147 1.816 -3.109 iso= 0.618
J[14,16](FC) 0.671 0.671 0.671 iso= 0.671
J[14,16](SD) 0.060 -0.036 0.055 iso= 0.027
J[14,16](SD/FC) -0.087 -0.085 0.173 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.215 0.240 1.576 iso= 0.677
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3983
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7601 -3.0376 -2.4953
-0.4153 4.0999 3.6594
0.6695 -2.5458 -2.0601
Paramagnetic contribution to J (Hz):
0.5312 2.4729 2.3774
-0.0795 -3.4262 -3.3842
-0.7156 2.7533 1.6841
Fermi-contact contribution to J (Hz):
8.0412 0.0000 0.0000
0.0000 8.0412 0.0000
0.0000 0.0000 8.0412
Spin-dipolar contribution to J (Hz):
0.0944 -0.0930 0.1143
-0.1065 0.1891 0.0573
-0.0391 -0.0026 0.2056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2029 -0.0393 -0.0078
-0.0393 0.5158 0.0218
-0.0078 0.0218 -0.3117
Total spin-spin coupling tensor J (Hz):
7.7039 -0.6971 -0.0114
-0.6407 9.4198 0.3543
-0.0930 0.2267 7.5591
Diagonalized JT*J matrix:
J[14,17](DSO) -0.922 -2.544 4.745 iso= 0.427
J[14,17](PSO) 0.456 2.130 -3.797 iso= -0.404
J[14,17](FC) 8.041 8.041 8.041 iso= 8.041
J[14,17](SD) 0.041 0.205 0.243 iso= 0.163
J[14,17](SD/FC) -0.170 -0.286 0.457 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 7.447 7.547 9.690 iso= 8.228
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3262
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0250 -1.3722 -1.2272
0.1804 -0.5290 2.2376
0.1760 1.4397 -1.1954
Paramagnetic contribution to J (Hz):
2.9118 1.3244 1.1843
-0.2324 0.6550 -2.0851
-0.2217 -1.2639 1.2301
Fermi-contact contribution to J (Hz):
1.8095 0.0000 0.0000
0.0000 1.8095 0.0000
0.0000 0.0000 1.8095
Spin-dipolar contribution to J (Hz):
0.0238 -0.0138 -0.0220
0.0138 0.0135 -0.0022
0.0202 -0.0043 0.0176
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0691 0.1090 -0.0399
0.1090 -0.0868 -0.2529
-0.0399 -0.2529 0.0173
Total spin-spin coupling tensor J (Hz):
1.7892 0.0474 -0.1048
0.0708 1.8622 -0.1025
-0.0654 -0.0813 1.8791
Diagonalized JT*J matrix:
J[14,18](DSO) -3.071 1.094 -2.772 iso= -1.583
J[14,18](PSO) 2.952 -0.835 2.680 iso= 1.599
J[14,18](FC) 1.810 1.810 1.810 iso= 1.810
J[14,18](SD) 0.022 0.013 0.020 iso= 0.018
J[14,18](SD/FC) 0.026 -0.299 0.273 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) 1.738 1.782 2.011 iso= 1.843
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8311
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.1645 0.0653 0.0871
0.3962 -2.2876 0.9228
0.7983 2.8474 0.9599
Paramagnetic contribution to J (Hz):
2.9985 -0.0588 -0.0933
-0.3639 2.2702 -0.6946
-0.7778 -2.6474 -0.8039
Fermi-contact contribution to J (Hz):
-0.3075 0.0000 0.0000
0.0000 -0.3075 0.0000
0.0000 0.0000 -0.3075
Spin-dipolar contribution to J (Hz):
0.0071 -0.0089 -0.0124
0.0256 0.0004 -0.0216
0.0173 -0.0191 -0.0177
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2350 0.1015 -0.0690
0.1015 -0.0252 -0.2141
-0.0690 -0.2141 -0.2102
Total spin-spin coupling tensor J (Hz):
-0.2314 0.0990 -0.0876
0.1593 -0.3498 -0.0074
-0.0313 -0.0331 -0.3794
Diagonalized JT*J matrix:
J[14,19](DSO) -3.099 1.792 -3.185 iso= -1.497
J[14,19](PSO) 2.958 -1.509 3.016 iso= 1.488
J[14,19](FC) -0.308 -0.308 -0.308 iso= -0.308
J[14,19](SD) 0.015 -0.030 0.004 iso= -0.003
J[14,19](SD/FC) 0.300 -0.334 0.034 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.134 -0.389 -0.437 iso= -0.320
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6921
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2396 1.2627 1.1525
1.0437 -1.0929 1.5394
1.0619 1.6681 -1.1857
Paramagnetic contribution to J (Hz):
2.1763 -1.1846 -1.0928
-0.9627 1.1414 -1.4439
-1.0048 -1.5834 1.1652
Fermi-contact contribution to J (Hz):
0.0279 0.0000 0.0000
0.0000 0.0279 0.0000
0.0000 0.0000 0.0279
Spin-dipolar contribution to J (Hz):
-0.0149 -0.0023 0.0086
-0.0140 -0.0140 -0.0114
-0.0055 -0.0148 -0.0083
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0376 -0.0722 0.0012
-0.0722 -0.1291 -0.0664
0.0012 -0.0664 0.0916
Total spin-spin coupling tensor J (Hz):
-0.0128 0.0036 0.0695
-0.0052 -0.0666 0.0178
0.0528 0.0036 0.0908
Diagonalized JT*J matrix:
J[14,20](DSO) -2.970 -0.755 -0.794 iso= -1.506
J[14,20](PSO) 2.862 0.826 0.794 iso= 1.494
J[14,20](FC) 0.028 0.028 0.028 iso= 0.028
J[14,20](SD) -0.014 -0.017 -0.007 iso= -0.012
J[14,20](SD/FC) 0.054 -0.148 0.094 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.039 -0.066 0.116 iso= 0.004
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6131
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3254 -0.0024 0.2202
1.1833 0.7308 2.0524
0.1402 0.0147 -1.9226
Paramagnetic contribution to J (Hz):
2.2352 0.0501 -0.2018
-1.1417 -0.6191 -1.9993
-0.1204 0.0679 1.8543
Fermi-contact contribution to J (Hz):
0.1417 0.0000 0.0000
0.0000 0.1417 0.0000
0.0000 0.0000 0.1417
Spin-dipolar contribution to J (Hz):
-0.0173 -0.0095 0.0088
-0.0002 -0.0169 0.0034
0.0068 -0.0174 -0.0018
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0215 -0.0736 -0.0186
-0.0736 -0.0705 -0.0212
-0.0186 -0.0212 0.0491
Total spin-spin coupling tensor J (Hz):
0.0556 -0.0354 0.0086
-0.0321 0.1660 0.0353
0.0079 0.0440 0.1207
Diagonalized JT*J matrix:
J[14,21](DSO) -1.909 -2.314 0.706 iso= -1.172
J[14,21](PSO) 1.846 2.224 -0.600 iso= 1.157
J[14,21](FC) 0.142 0.142 0.142 iso= 0.142
J[14,21](SD) -0.022 0.005 -0.019 iso= -0.012
J[14,21](SD/FC) -0.016 0.051 -0.035 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) 0.041 0.107 0.194 iso= 0.114
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9963
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1554 0.1677 0.7718
1.7924 2.9862 1.9681
-1.6351 -2.6889 -0.9387
Paramagnetic contribution to J (Hz):
0.0295 0.0948 -0.7899
-1.5152 -2.7126 -2.0071
1.5813 2.5859 0.6987
Fermi-contact contribution to J (Hz):
-0.1759 0.0000 0.0000
0.0000 -0.1759 0.0000
0.0000 0.0000 -0.1759
Spin-dipolar contribution to J (Hz):
-0.0161 0.0424 0.0040
0.0042 0.0338 -0.0062
0.0065 0.0082 0.0369
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0416 0.0003 -0.0115
0.0003 0.1752 0.0332
-0.0115 0.0332 -0.1339
Total spin-spin coupling tensor J (Hz):
-0.3595 0.3052 -0.0257
0.2817 0.3067 -0.0120
-0.0588 -0.0616 -0.5128
Diagonalized JT*J matrix:
J[14,22](DSO) 2.607 0.350 -1.064 iso= 0.631
J[14,22](PSO) -2.255 -0.564 0.834 iso= -0.661
J[14,22](FC) -0.176 -0.176 -0.176 iso= -0.176
J[14,22](SD) 0.034 -0.013 0.034 iso= 0.018
J[14,22](SD/FC) 0.049 0.067 -0.116 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,22](Total) 0.259 -0.335 -0.489 iso= -0.189
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5446
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4818 1.3016 0.9184
0.5533 -0.1631 0.6020
-1.4095 -1.2554 -1.1865
Paramagnetic contribution to J (Hz):
-0.4236 -1.2050 -0.9484
-0.4666 0.1546 -0.6251
1.3894 1.2343 1.0989
Fermi-contact contribution to J (Hz):
-0.0064 0.0000 0.0000
0.0000 -0.0064 0.0000
0.0000 0.0000 -0.0064
Spin-dipolar contribution to J (Hz):
0.0045 0.0032 -0.0006
-0.0018 0.0029 0.0005
-0.0011 -0.0004 0.0046
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0178 -0.0029 -0.0128
-0.0029 -0.0061 -0.0024
-0.0128 -0.0024 -0.0117
Total spin-spin coupling tensor J (Hz):
0.0741 0.0969 -0.0433
0.0820 -0.0181 -0.0250
-0.0340 -0.0239 -0.1011
Diagonalized JT*J matrix:
J[14,23](DSO) -0.815 -1.187 1.134 iso= -0.289
J[14,23](PSO) 0.743 1.101 -1.014 iso= 0.277
J[14,23](FC) -0.006 -0.006 -0.006 iso= -0.006
J[14,23](SD) 0.003 0.004 0.005 iso= 0.004
J[14,23](SD/FC) 0.006 -0.017 0.011 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,23](Total) -0.070 -0.105 0.130 iso= -0.015
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3957
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.9902 -6.4376 2.4929
-0.1171 0.2569 -0.9585
-0.6264 1.4663 -1.0729
Paramagnetic contribution to J (Hz):
-1.5654 5.6950 -2.5232
-0.5044 -0.1287 0.9219
0.5759 -1.4561 0.6022
Fermi-contact contribution to J (Hz):
7.7931 0.0000 0.0000
0.0000 7.7931 0.0000
0.0000 0.0000 7.7931
Spin-dipolar contribution to J (Hz):
0.1915 -0.0298 -0.0165
-0.0652 0.2027 -0.0002
-0.1261 -0.1223 0.0838
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2748 -0.3164 0.2061
-0.3164 -0.1185 -0.0815
0.2061 -0.0815 -0.1576
Total spin-spin coupling tensor J (Hz):
8.6841 -1.0888 0.1593
-1.0032 8.0054 -0.1184
0.0294 -0.1937 7.2486
Diagonalized JT*J matrix:
J[15,16](DSO) -0.890 -2.505 4.570 iso= 0.391
J[15,16](PSO) 0.421 2.098 -3.611 iso= -0.364
J[15,16](FC) 7.793 7.793 7.793 iso= 7.793
J[15,16](SD) 0.029 0.213 0.237 iso= 0.159
J[15,16](SD/FC) -0.183 -0.287 0.468 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 7.170 7.311 9.457 iso= 7.979
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0710
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.1652 -3.1223 1.7084
-0.8086 -0.1190 -2.5397
1.0848 -3.8228 -2.5931
Paramagnetic contribution to J (Hz):
4.0164 2.7657 -1.5589
0.4395 0.4485 2.2335
-0.9098 3.5595 2.3629
Fermi-contact contribution to J (Hz):
13.0787 0.0000 0.0000
0.0000 13.0787 0.0000
0.0000 0.0000 13.0787
Spin-dipolar contribution to J (Hz):
0.0161 0.0448 -0.0266
0.0418 -0.0259 -0.0023
0.0196 0.0344 0.0190
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1837 0.5540 0.1184
0.5540 -0.3203 -0.3136
0.1184 -0.3136 0.5027
Total spin-spin coupling tensor J (Hz):
12.7623 0.2422 0.2413
0.2267 13.0619 -0.6222
0.3131 -0.5426 13.3702
Diagonalized JT*J matrix:
J[15,17](DSO) -3.632 -4.878 1.633 iso= -2.292
J[15,17](PSO) 3.634 4.538 -1.343 iso= 2.276
J[15,17](FC) 13.079 13.079 13.079 iso= 13.079
J[15,17](SD) -0.019 0.044 -0.016 iso= 0.003
J[15,17](SD/FC) -0.738 0.263 0.473 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 12.324 13.046 13.825 iso= 13.065
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9234
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4336 -2.1781 0.0726
-0.2907 1.1839 -0.5537
-0.1076 1.6769 -2.5887
Paramagnetic contribution to J (Hz):
2.3180 2.0685 -0.1121
0.1966 -0.9703 0.6772
0.0949 -1.6047 2.4617
Fermi-contact contribution to J (Hz):
-0.5134 0.0000 0.0000
0.0000 -0.5134 0.0000
0.0000 0.0000 -0.5134
Spin-dipolar contribution to J (Hz):
0.0041 -0.0144 -0.0272
0.0199 -0.0141 -0.0085
-0.0031 -0.0053 -0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2201 0.0609 -0.0025
0.0609 -0.2591 -0.0104
-0.0025 -0.0104 0.0392
Total spin-spin coupling tensor J (Hz):
-0.4048 -0.0631 -0.0692
-0.0133 -0.5730 0.1045
-0.0183 0.0564 -0.6078
Diagonalized JT*J matrix:
J[15,18](DSO) -1.460 -0.653 -1.725 iso= -1.279
J[15,18](PSO) 1.446 0.734 1.629 iso= 1.270
J[15,18](FC) -0.513 -0.513 -0.513 iso= -0.513
J[15,18](SD) 0.007 -0.020 -0.004 iso= -0.006
J[15,18](SD/FC) 0.142 -0.082 -0.060 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) -0.379 -0.533 -0.673 iso= -0.529
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7984
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2616 0.0719 0.1626
0.3045 2.3723 -0.8622
0.1569 4.8099 0.7001
Paramagnetic contribution to J (Hz):
-0.5599 -0.1127 -0.1912
-0.3126 -2.0906 1.1923
-0.1753 -4.3918 -0.7472
Fermi-contact contribution to J (Hz):
-0.2063 0.0000 0.0000
0.0000 -0.2063 0.0000
0.0000 0.0000 -0.2063
Spin-dipolar contribution to J (Hz):
-0.0134 -0.0077 -0.0067
0.0127 0.0618 0.0496
0.0024 -0.0272 0.0447
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0375 0.0735 0.0016
0.0735 0.1292 0.2265
0.0016 0.2265 -0.0913
Total spin-spin coupling tensor J (Hz):
-0.5555 0.0250 -0.0337
0.0782 0.2663 0.6063
-0.0143 0.6174 -0.3000
Diagonalized JT*J matrix:
J[15,19](DSO) 0.271 3.520 -0.457 iso= 1.111
J[15,19](PSO) -0.499 -3.063 0.165 iso= -1.133
J[15,19](FC) -0.206 -0.206 -0.206 iso= -0.206
J[15,19](SD) -0.003 0.064 0.032 iso= 0.031
J[15,19](SD/FC) -0.044 0.276 -0.232 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) -0.482 0.592 -0.699 iso= -0.196
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1831
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3392 1.8721 -0.2147
1.0415 0.9111 -0.6651
0.7936 1.9358 -1.7698
Paramagnetic contribution to J (Hz):
1.2616 -1.7703 0.2373
-0.9250 -0.8082 0.7184
-0.7754 -1.8885 1.6645
Fermi-contact contribution to J (Hz):
0.0568 0.0000 0.0000
0.0000 0.0568 0.0000
0.0000 0.0000 0.0568
Spin-dipolar contribution to J (Hz):
-0.0122 0.0066 0.0055
-0.0031 -0.0064 -0.0204
0.0147 0.0032 0.0012
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0574 0.0051 -0.0164
0.0051 -0.0649 -0.0317
-0.0164 -0.0317 0.0074
Total spin-spin coupling tensor J (Hz):
0.0243 0.1136 0.0118
0.1185 0.0884 0.0011
0.0166 0.0188 -0.0399
Diagonalized JT*J matrix:
J[15,20](DSO) -1.866 -1.805 1.473 iso= -0.733
J[15,20](PSO) 1.752 1.698 -1.333 iso= 0.706
J[15,20](FC) 0.057 0.057 0.057 iso= 0.057
J[15,20](SD) 0.007 -0.017 -0.007 iso= -0.006
J[15,20](SD/FC) 0.011 0.002 -0.013 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) -0.039 -0.065 0.177 iso= 0.024
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6772
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8963 0.0594 -0.0349
0.8192 1.0077 -0.9511
0.0033 -0.3607 -2.5968
Paramagnetic contribution to J (Hz):
2.8018 -0.0207 0.0425
-0.7701 -0.8416 0.9381
-0.0003 0.3509 2.5095
Fermi-contact contribution to J (Hz):
0.0167 0.0000 0.0000
0.0000 0.0167 0.0000
0.0000 0.0000 0.0167
Spin-dipolar contribution to J (Hz):
-0.0108 -0.0138 0.0098
0.0061 -0.0251 -0.0068
0.0067 0.0038 0.0026
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0429 -0.0782 0.0023
-0.0782 -0.1198 -0.0780
0.0023 -0.0780 0.0768
Total spin-spin coupling tensor J (Hz):
-0.0456 -0.0533 0.0198
-0.0229 0.0379 -0.0978
0.0120 -0.0840 0.0087
Diagonalized JT*J matrix:
J[15,21](DSO) -2.915 -1.589 0.019 iso= -1.495
J[15,21](PSO) 2.813 1.614 0.043 iso= 1.490
J[15,21](FC) 0.017 0.017 0.017 iso= 0.017
J[15,21](SD) -0.014 -0.009 -0.011 iso= -0.011
J[15,21](SD/FC) 0.057 -0.108 0.050 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) -0.042 -0.075 0.118 iso= 0.000
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7859
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3268 0.1899 -0.2038
0.9145 -0.0922 -1.8206
-1.1624 -3.1916 -1.0022
Paramagnetic contribution to J (Hz):
3.1850 -0.0639 0.1262
-0.8055 0.2439 1.6289
1.0901 2.9881 0.9711
Fermi-contact contribution to J (Hz):
-0.2546 0.0000 0.0000
0.0000 -0.2546 0.0000
0.0000 0.0000 -0.2546
Spin-dipolar contribution to J (Hz):
-0.0059 0.0131 0.0113
-0.0264 -0.0170 0.0264
0.0264 0.0142 0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0097 -0.1921 0.0167
-0.1921 -0.1626 0.1861
0.0167 0.1861 0.1532
Total spin-spin coupling tensor J (Hz):
-0.3926 -0.0531 -0.0497
-0.1095 -0.2824 0.0209
-0.0293 -0.0032 -0.1309
Diagonalized JT*J matrix:
J[15,22](DSO) -1.772 0.010 -2.658 iso= -1.474
J[15,22](PSO) 1.690 0.083 2.627 iso= 1.467
J[15,22](FC) -0.255 -0.255 -0.255 iso= -0.255
J[15,22](SD) 0.001 -0.015 -0.008 iso= -0.007
J[15,22](SD/FC) 0.213 -0.068 -0.145 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,22](Total) -0.122 -0.245 -0.439 iso= -0.269
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7713
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.9635 -0.0020 -0.1948
6.0390 -1.0290 -4.7774
-9.3055 -6.4167 1.9170
Paramagnetic contribution to J (Hz):
5.9068 0.5827 -0.3315
-5.0229 0.9844 3.0672
8.1307 4.6006 -0.8703
Fermi-contact contribution to J (Hz):
-14.0455 0.0000 0.0000
0.0000 -14.0455 0.0000
0.0000 0.0000 -14.0455
Spin-dipolar contribution to J (Hz):
0.8370 -0.1605 0.5341
0.3486 0.0293 -0.3670
-0.2236 -0.5158 0.4220
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.5955 -0.5790 -1.0173
-0.5790 2.4593 2.5096
-1.0173 2.5096 0.1345
Total spin-spin coupling tensor J (Hz):
-15.8608 -0.1588 -1.0095
0.7857 -11.6016 0.4324
-2.4156 0.1777 -12.4423
Diagonalized JT*J matrix:
J[16,17](DSO) -5.246 8.379 -8.209 iso= -1.692
J[16,17](PSO) 3.890 -5.580 7.711 iso= 2.007
J[16,17](FC) -14.046 -14.046 -14.046 iso= -14.046
J[16,17](SD) -0.280 0.675 0.893 iso= 0.429
J[16,17](SD/FC) 4.212 -1.264 -2.949 iso= -0.001
--------------- --------------- --------------- ---------------
J[16,17](Total) -11.470 -11.835 -16.600 iso= -13.302
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4918
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4442 -1.2340 -0.5377
4.8024 3.1883 0.3214
2.7033 2.1294 -1.1373
Paramagnetic contribution to J (Hz):
2.1660 1.5659 0.6538
-4.3889 -2.6717 0.1147
-2.4940 -1.6776 0.8995
Fermi-contact contribution to J (Hz):
3.5070 0.0000 0.0000
0.0000 3.5070 0.0000
0.0000 0.0000 3.5070
Spin-dipolar contribution to J (Hz):
0.1458 -0.0232 0.0361
0.0773 0.1036 0.0555
-0.0842 0.1206 0.0492
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1897 0.0809 -0.0052
0.0809 0.3889 -0.0937
-0.0052 -0.0937 -0.1979
Total spin-spin coupling tensor J (Hz):
3.1850 0.3896 0.1469
0.5717 4.5162 0.3979
0.1199 0.4787 3.1206
Diagonalized JT*J matrix:
J[16,18](DSO) -1.347 -3.170 4.124 iso= -0.131
J[16,18](PSO) 0.932 2.749 -3.287 iso= 0.131
J[16,18](FC) 3.507 3.507 3.507 iso= 3.507
J[16,18](SD) -0.003 0.144 0.157 iso= 0.100
J[16,18](SD/FC) -0.095 -0.199 0.295 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 2.994 3.031 4.797 iso= 3.607
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5210
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4232 1.4999 0.5021
0.2566 -1.6462 -0.6638
6.1678 3.0593 -0.2732
Paramagnetic contribution to J (Hz):
-1.2106 -1.1955 -0.0017
0.0986 1.3823 0.9176
-5.6025 -2.7440 0.3269
Fermi-contact contribution to J (Hz):
3.2056 0.0000 0.0000
0.0000 3.2056 0.0000
0.0000 0.0000 3.2056
Spin-dipolar contribution to J (Hz):
0.0603 0.1404 -0.0129
0.0241 0.0499 0.0357
0.0704 -0.0287 0.1353
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3348 -0.1122 0.1856
-0.1122 -0.2098 -0.0837
0.1856 -0.0837 -0.1237
Total spin-spin coupling tensor J (Hz):
3.8134 0.3326 0.6731
0.2671 2.7818 0.2059
0.8213 0.2029 3.2708
Diagonalized JT*J matrix:
J[16,19](DSO) -1.902 -2.914 4.320 iso= -0.165
J[16,19](PSO) 1.502 2.517 -3.520 iso= 0.166
J[16,19](FC) 3.206 3.206 3.206 iso= 3.206
J[16,19](SD) 0.012 0.095 0.138 iso= 0.082
J[16,19](SD/FC) -0.117 -0.156 0.274 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 2.701 2.748 4.417 iso= 3.289
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2985
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0071 1.5415 -0.0388
1.8901 -1.8274 -0.1956
1.8378 0.8841 -2.6696
Paramagnetic contribution to J (Hz):
0.1400 -1.4097 0.1005
-1.7139 1.8224 0.2320
-1.7695 -0.8591 2.5720
Fermi-contact contribution to J (Hz):
0.8895 0.0000 0.0000
0.0000 0.8895 0.0000
0.0000 0.0000 0.8895
Spin-dipolar contribution to J (Hz):
0.0103 -0.0161 -0.0294
0.0105 0.0068 -0.0061
0.0208 -0.0022 0.0117
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1212 -0.2337 -0.0753
-0.2337 0.0850 -0.0477
-0.0753 -0.0477 0.0358
Total spin-spin coupling tensor J (Hz):
0.9115 -0.1179 -0.0429
-0.0470 0.9763 -0.0175
0.0139 -0.0249 0.8394
Diagonalized JT*J matrix:
J[16,20](DSO) -0.519 -1.145 -2.840 iso= -1.501
J[16,20](PSO) 0.602 1.196 2.736 iso= 1.511
J[16,20](FC) 0.889 0.889 0.889 iso= 0.889
J[16,20](SD) 0.004 0.014 0.010 iso= 0.010
J[16,20](SD/FC) -0.155 -0.082 0.237 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) 0.822 0.872 1.033 iso= 0.909
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0546
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4156 0.6425 -0.1862
3.4776 -0.1731 -0.5296
-0.4247 -0.4825 -2.4139
Paramagnetic contribution to J (Hz):
1.4365 -0.4276 0.1438
-3.3005 0.2642 0.4904
0.4323 0.4787 2.2867
Fermi-contact contribution to J (Hz):
-0.4734 0.0000 0.0000
0.0000 -0.4734 0.0000
0.0000 0.0000 -0.4734
Spin-dipolar contribution to J (Hz):
0.0061 -0.0245 -0.0202
0.0018 -0.0069 -0.0152
0.0065 0.0086 -0.0175
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0157 -0.1405 -0.0434
-0.1405 -0.1743 0.0463
-0.0434 0.0463 0.1583
Total spin-spin coupling tensor J (Hz):
-0.4308 0.0499 -0.1060
0.0385 -0.5636 -0.0082
-0.0292 0.0512 -0.4599
Diagonalized JT*J matrix:
J[16,21](DSO) -0.917 -1.433 -1.653 iso= -1.334
J[16,21](PSO) 0.954 1.437 1.596 iso= 1.329
J[16,21](FC) -0.473 -0.473 -0.473 iso= -0.473
J[16,21](SD) 0.003 -0.022 0.001 iso= -0.006
J[16,21](SD/FC) 0.060 0.002 -0.062 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) -0.374 -0.489 -0.591 iso= -0.485
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8360
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7045 0.5879 -0.5273
1.7144 -1.5480 -0.7236
-3.1898 -1.3244 -0.8180
Paramagnetic contribution to J (Hz):
0.8023 -0.4675 0.3718
-1.5805 1.4632 0.6437
3.0095 1.2404 0.7829
Fermi-contact contribution to J (Hz):
0.0223 0.0000 0.0000
0.0000 0.0223 0.0000
0.0000 0.0000 0.0223
Spin-dipolar contribution to J (Hz):
-0.0116 -0.0205 0.0361
0.0027 -0.0028 0.0164
0.0013 0.0098 -0.0049
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1242 -0.1126 0.1366
-0.1126 0.1301 0.1008
0.1366 0.1008 -0.0058
Total spin-spin coupling tensor J (Hz):
-0.0158 -0.0127 0.0172
0.0240 0.0648 0.0373
-0.0424 0.0266 -0.0234
Diagonalized JT*J matrix:
J[16,22](DSO) 1.485 -2.548 -2.007 iso= -1.023
J[16,22](PSO) -1.268 2.404 1.912 iso= 1.016
J[16,22](FC) 0.022 0.022 0.022 iso= 0.022
J[16,22](SD) -0.030 0.005 0.007 iso= -0.006
J[16,22](SD/FC) -0.224 0.098 0.126 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,22](Total) -0.014 -0.019 0.059 iso= 0.009
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5281
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5877 -0.6936 -2.2843
1.6832 -1.3869 5.0040
1.5758 -0.1704 3.3318
Paramagnetic contribution to J (Hz):
2.1795 0.6912 2.3439
-1.6049 1.2670 -4.4491
-1.4800 0.7035 -2.8129
Fermi-contact contribution to J (Hz):
3.4523 0.0000 0.0000
0.0000 3.4523 0.0000
0.0000 0.0000 3.4523
Spin-dipolar contribution to J (Hz):
0.0353 0.0172 0.0208
-0.0956 0.1013 0.0845
0.1072 0.0104 0.1115
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0636 -0.0630 -0.2564
-0.0630 -0.2305 0.0132
-0.2564 0.0132 0.2951
Total spin-spin coupling tensor J (Hz):
3.0158 -0.0483 -0.1760
-0.0803 3.2032 0.6526
-0.0534 0.5566 4.3779
Diagonalized JT*J matrix:
J[17,18](DSO) -2.149 -2.826 4.332 iso= -0.214
J[17,18](PSO) 1.746 2.429 -3.541 iso= 0.211
J[17,18](FC) 3.452 3.452 3.452 iso= 3.452
J[17,18](SD) 0.042 0.070 0.137 iso= 0.083
J[17,18](SD/FC) -0.147 -0.116 0.264 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 2.944 3.009 4.644 iso= 3.532
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0804
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.1750 -0.5010 1.8320
-0.4713 -5.0573 -1.0590
3.2228 -1.3127 1.8290
Paramagnetic contribution to J (Hz):
3.9968 0.5001 -1.4816
0.4969 4.7022 1.1022
-2.8614 1.3643 -1.3094
Fermi-contact contribution to J (Hz):
16.1602 0.0000 0.0000
0.0000 16.1602 0.0000
0.0000 0.0000 16.1602
Spin-dipolar contribution to J (Hz):
0.0417 -0.0108 -0.0387
-0.0082 0.0459 -0.0213
-0.0458 -0.0158 -0.0312
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1395 -0.3454 -0.3284
-0.3454 -0.0249 -0.6763
-0.3284 -0.6763 -0.1137
Total spin-spin coupling tensor J (Hz):
16.1632 -0.3572 -0.0166
-0.3281 15.8262 -0.6544
-0.0129 -0.6405 16.5349
Diagonalized JT*J matrix:
J[17,19](DSO) -3.941 -5.085 1.622 iso= -2.468
J[17,19](PSO) 3.935 4.759 -1.304 iso= 2.463
J[17,19](FC) 16.160 16.160 16.160 iso= 16.160
J[17,19](SD) -0.002 0.061 -0.002 iso= 0.019
J[17,19](SD/FC) -0.821 0.344 0.478 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 15.331 16.239 16.955 iso= 16.175
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8382
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6379 0.1754 2.5197
1.4373 -2.9468 1.2646
2.4566 0.2936 -0.9290
Paramagnetic contribution to J (Hz):
0.7455 -0.0627 -2.3359
-1.3096 2.8496 -1.1780
-2.2323 -0.1944 0.9017
Fermi-contact contribution to J (Hz):
-0.4760 0.0000 0.0000
0.0000 -0.4760 0.0000
0.0000 0.0000 -0.4760
Spin-dipolar contribution to J (Hz):
-0.0298 -0.0205 -0.0256
-0.0033 0.0136 -0.0155
0.0071 -0.0065 -0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1092 -0.2629 -0.1511
-0.2629 0.0784 -0.0558
-0.1511 -0.0558 0.0306
Total spin-spin coupling tensor J (Hz):
-0.5074 -0.1707 0.0072
-0.1386 -0.4813 0.0152
0.0804 0.0369 -0.4759
Diagonalized JT*J matrix:
J[17,20](DSO) -2.374 -0.199 -1.940 iso= -1.505
J[17,20](PSO) 2.273 0.253 1.971 iso= 1.499
J[17,20](FC) -0.476 -0.476 -0.476 iso= -0.476
J[17,20](SD) 0.005 -0.010 -0.014 iso= -0.006
J[17,20](SD/FC) 0.235 -0.032 -0.203 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) -0.338 -0.463 -0.663 iso= -0.488
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0313
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4432 -0.2473 1.2707
3.6103 1.0048 3.1056
-0.0135 -0.3273 0.0011
Paramagnetic contribution to J (Hz):
-0.4152 0.5133 -1.1271
-3.2864 -0.9364 -2.9469
0.1475 0.4551 -0.1889
Fermi-contact contribution to J (Hz):
-0.1675 0.0000 0.0000
0.0000 -0.1675 0.0000
0.0000 0.0000 -0.1675
Spin-dipolar contribution to J (Hz):
0.0149 0.0046 0.0213
0.0080 0.0443 -0.0189
0.0387 0.0125 0.0010
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0435 0.0601 -0.0008
0.0601 0.0479 0.1281
-0.0008 0.1281 -0.0046
Total spin-spin coupling tensor J (Hz):
-0.1681 0.3307 0.1641
0.3921 -0.0069 0.2678
0.1719 0.2685 -0.3590
Diagonalized JT*J matrix:
J[17,21](DSO) 2.110 0.351 -1.012 iso= 0.483
J[17,21](PSO) -1.955 -0.363 0.778 iso= -0.513
J[17,21](FC) -0.168 -0.168 -0.168 iso= -0.168
J[17,21](SD) 0.032 -0.003 0.031 iso= 0.020
J[17,21](SD/FC) 0.151 -0.033 -0.118 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) 0.170 -0.215 -0.489 iso= -0.178
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3896
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.8428 -0.9503 1.5646
1.6605 2.2456 0.6449
-4.0766 0.1661 1.6613
Paramagnetic contribution to J (Hz):
-3.1448 1.2000 -1.8729
-1.3557 -2.6323 -0.7310
3.6497 -0.2731 -1.9866
Fermi-contact contribution to J (Hz):
0.0511 0.0000 0.0000
0.0000 0.0511 0.0000
0.0000 0.0000 0.0511
Spin-dipolar contribution to J (Hz):
0.0147 0.0485 -0.1215
-0.0741 -0.0127 -0.0243
0.1033 0.0281 -0.0026
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6087 0.1566 -0.3782
0.1566 -0.2842 0.0287
-0.3782 0.0287 -0.3245
Total spin-spin coupling tensor J (Hz):
1.3725 0.4547 -0.8080
0.3872 -0.6324 -0.0817
-0.7018 -0.0501 -0.6012
Diagonalized JT*J matrix:
J[17,22](DSO) 2.468 0.894 4.388 iso= 2.583
J[17,22](PSO) -2.923 -1.328 -3.512 iso= -2.588
J[17,22](FC) 0.051 0.051 0.051 iso= 0.051
J[17,22](SD) -0.008 -0.004 0.012 iso= -0.000
J[17,22](SD/FC) -0.267 -0.482 0.750 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,22](Total) -0.679 -0.871 1.689 iso= 0.046
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7154
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0097 -0.3504 0.7735
0.1825 -0.9263 0.1833
-1.8689 0.0280 -1.0569
Paramagnetic contribution to J (Hz):
-0.8964 0.3675 -0.8218
-0.1551 0.8676 -0.1887
1.8268 -0.0289 0.9838
Fermi-contact contribution to J (Hz):
0.0386 0.0000 0.0000
0.0000 0.0386 0.0000
0.0000 0.0000 0.0386
Spin-dipolar contribution to J (Hz):
0.0084 0.0011 -0.0021
0.0017 0.0045 -0.0031
0.0013 0.0010 0.0063
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0081 -0.0244 -0.0284
-0.0244 0.0028 0.0068
-0.0284 0.0068 -0.0110
Total spin-spin coupling tensor J (Hz):
0.1683 -0.0061 -0.0788
0.0047 -0.0127 -0.0017
-0.0692 0.0070 -0.0391
Diagonalized JT*J matrix:
J[17,23](DSO) -0.920 -1.180 1.127 iso= -0.324
J[17,23](PSO) 0.865 1.099 -1.009 iso= 0.318
J[17,23](FC) 0.039 0.039 0.039 iso= 0.039
J[17,23](SD) 0.005 0.006 0.008 iso= 0.006
J[17,23](SD/FC) 0.000 -0.026 0.026 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,23](Total) -0.012 -0.063 0.191 iso= 0.039
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7115
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6166 -0.1115 0.9439
2.0325 -0.7470 0.5475
-0.3774 -0.0172 -1.0706
Paramagnetic contribution to J (Hz):
-0.5183 0.1866 -0.9499
-1.9663 0.7005 -0.5451
0.3731 0.0190 0.9949
Fermi-contact contribution to J (Hz):
-0.0095 0.0000 0.0000
0.0000 -0.0095 0.0000
0.0000 0.0000 -0.0095
Spin-dipolar contribution to J (Hz):
0.0038 0.0029 0.0009
-0.0041 0.0025 -0.0006
0.0018 -0.0056 0.0018
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0156 0.0361 0.0141
0.0361 0.0118 0.0183
0.0141 0.0183 0.0037
Total spin-spin coupling tensor J (Hz):
0.0771 0.1140 0.0089
0.0981 -0.0418 0.0201
0.0115 0.0144 -0.0797
Diagonalized JT*J matrix:
J[17,24](DSO) -1.076 -1.111 0.986 iso= -0.400
J[17,24](PSO) 1.010 1.050 -0.884 iso= 0.392
J[17,24](FC) -0.010 -0.010 -0.010 iso= -0.010
J[17,24](SD) -0.000 0.006 0.003 iso= 0.003
J[17,24](SD/FC) -0.002 -0.033 0.035 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,24](Total) -0.077 -0.097 0.130 iso= -0.015
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7696
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4977 -4.3839 0.2549
-6.5227 2.3337 -0.1015
7.3821 -8.2944 -5.7417
Paramagnetic contribution to J (Hz):
1.5560 2.6674 0.0267
4.6357 -1.3208 -0.6156
-6.5975 7.0087 5.6137
Fermi-contact contribution to J (Hz):
-14.2879 0.0000 0.0000
0.0000 -14.2879 0.0000
0.0000 0.0000 -14.2879
Spin-dipolar contribution to J (Hz):
0.1880 -0.3833 -0.5098
-0.5535 0.2879 0.2518
0.0733 -0.4415 0.8275
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.5404 2.7693 1.3949
2.7693 1.0023 0.3359
1.3949 0.3359 -2.5431
Total spin-spin coupling tensor J (Hz):
-12.5012 0.6695 1.1666
0.3289 -11.9848 -0.1294
2.2528 -1.3913 -16.1315
Diagonalized JT*J matrix:
J[18,19](DSO) -5.158 8.365 -8.114 iso= -1.635
J[18,19](PSO) 3.811 -5.567 7.605 iso= 1.950
J[18,19](FC) -14.288 -14.288 -14.288 iso= -14.288
J[18,19](SD) -0.274 0.677 0.901 iso= 0.434
J[18,19](SD/FC) 4.265 -1.196 -3.069 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -11.643 -12.009 -16.965 iso= -13.539
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7670
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4234 -2.2686 -1.6448
1.4844 -3.1786 -0.5858
2.7622 -0.4325 -3.1994
Paramagnetic contribution to J (Hz):
-2.7398 2.3402 1.5850
-1.4132 2.8015 0.5450
-2.8330 0.4340 2.8125
Fermi-contact contribution to J (Hz):
0.8563 0.0000 0.0000
0.0000 0.8563 0.0000
0.0000 0.0000 0.8563
Spin-dipolar contribution to J (Hz):
0.0039 0.0037 -0.0423
0.0393 -0.0346 0.0560
0.0108 0.0221 -0.0222
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1581 -0.3741 0.3105
-0.3741 0.0952 -0.0685
0.3105 -0.0685 0.0627
Total spin-spin coupling tensor J (Hz):
1.3856 -0.2987 0.2084
-0.2636 0.5398 -0.0533
0.2505 -0.0450 0.5099
Diagonalized JT*J matrix:
J[18,20](DSO) -2.371 -3.659 3.075 iso= -0.985
J[18,20](PSO) 2.201 3.262 -2.589 iso= 0.958
J[18,20](FC) 0.856 0.856 0.856 iso= 0.856
J[18,20](SD) -0.041 0.011 -0.023 iso= -0.018
J[18,20](SD/FC) -0.210 0.004 0.206 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 0.437 0.474 1.524 iso= 0.812
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3537
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.7332 -0.9904 -1.0689
5.5310 -1.3162 -3.0549
-2.8253 0.5155 1.4074
Paramagnetic contribution to J (Hz):
-1.3244 1.3503 0.4700
-5.0461 1.1280 2.7182
2.2250 -0.7859 -1.5206
Fermi-contact contribution to J (Hz):
11.2387 0.0000 0.0000
0.0000 11.2387 0.0000
0.0000 0.0000 11.2387
Spin-dipolar contribution to J (Hz):
0.2387 0.0393 -0.0581
-0.0765 0.2604 -0.0750
-0.1061 -0.0262 0.0947
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0847 0.2233 -0.3202
0.2233 -0.2284 -0.1991
-0.3202 -0.1991 0.1434
Total spin-spin coupling tensor J (Hz):
11.9708 0.6224 -0.9772
0.6316 11.0826 -0.6109
-1.0266 -0.4957 11.3636
Diagonalized JT*J matrix:
J[18,21](DSO) -0.358 -2.426 4.608 iso= 0.608
J[18,21](PSO) -0.143 2.015 -3.589 iso= -0.572
J[18,21](FC) 11.239 11.239 11.239 iso= 11.239
J[18,21](SD) 0.050 0.268 0.276 iso= 0.198
J[18,21](SD/FC) -0.198 -0.334 0.531 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) 10.590 10.762 13.065 iso= 11.472
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6652
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3230 -0.7952 -0.2842
0.1151 -1.9190 -0.2910
-3.2773 1.9545 1.0040
Paramagnetic contribution to J (Hz):
1.2941 0.7411 0.0653
-0.1579 1.7568 0.3389
3.0885 -1.9038 -0.9026
Fermi-contact contribution to J (Hz):
-0.3563 0.0000 0.0000
0.0000 -0.3563 0.0000
0.0000 0.0000 -0.3563
Spin-dipolar contribution to J (Hz):
-0.0108 -0.0389 -0.0038
0.0020 -0.0045 -0.0292
0.0029 0.0060 -0.0051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0114 -0.0004 0.0031
-0.0004 0.1246 0.0563
0.0031 0.0563 -0.1131
Total spin-spin coupling tensor J (Hz):
-0.4074 -0.0933 -0.2197
-0.0412 -0.3985 0.0750
-0.1828 0.1131 -0.3732
Diagonalized JT*J matrix:
J[18,22](DSO) 1.784 -2.035 -1.988 iso= -0.746
J[18,22](PSO) -1.546 1.874 1.820 iso= 0.716
J[18,22](FC) -0.356 -0.356 -0.356 iso= -0.356
J[18,22](SD) -0.004 -0.011 -0.005 iso= -0.007
J[18,22](SD/FC) -0.017 0.081 -0.064 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,22](Total) -0.139 -0.447 -0.593 iso= -0.393
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7934
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4091 -0.7462 -0.8609
1.5417 -1.5725 -0.8438
-0.8630 0.3801 -0.7100
Paramagnetic contribution to J (Hz):
-0.3059 0.7828 0.7703
-1.5189 1.4982 0.8304
0.7840 -0.3974 0.6971
Fermi-contact contribution to J (Hz):
0.0087 0.0000 0.0000
0.0000 0.0087 0.0000
0.0000 0.0000 0.0087
Spin-dipolar contribution to J (Hz):
0.0106 -0.0023 -0.0013
0.0051 0.0075 -0.0012
0.0017 -0.0025 0.0107
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0202 0.0001 0.0260
0.0001 -0.0113 0.0022
0.0260 0.0022 0.0315
Total spin-spin coupling tensor J (Hz):
0.1023 0.0343 -0.0659
0.0280 -0.0694 -0.0124
-0.0513 -0.0176 0.0381
Diagonalized JT*J matrix:
J[18,24](DSO) -1.167 -1.648 0.942 iso= -0.624
J[18,24](PSO) 1.111 1.570 -0.792 iso= 0.630
J[18,24](FC) 0.009 0.009 0.009 iso= 0.009
J[18,24](SD) 0.011 0.007 0.011 iso= 0.010
J[18,24](SD/FC) 0.040 -0.012 -0.028 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,24](Total) 0.004 -0.074 0.141 iso= 0.024
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3492
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1434 3.8097 -4.5839
1.4639 1.9635 -2.7484
1.4668 1.0387 -1.2471
Paramagnetic contribution to J (Hz):
-1.7320 -3.1504 4.2277
-0.7970 -1.9705 2.4465
-1.7118 -1.2683 0.9443
Fermi-contact contribution to J (Hz):
11.1538 0.0000 0.0000
0.0000 11.1538 0.0000
0.0000 0.0000 11.1538
Spin-dipolar contribution to J (Hz):
0.2484 0.1013 0.0901
0.0582 0.1267 -0.1014
-0.0301 -0.0657 0.2298
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0830 0.3625 -0.1753
0.3625 0.1986 -0.1122
-0.1753 -0.1122 -0.2813
Total spin-spin coupling tensor J (Hz):
11.8966 1.1232 -0.4414
1.0876 11.4721 -0.5155
-0.4503 -0.4075 10.7994
Diagonalized JT*J matrix:
J[19,20](DSO) -0.518 -1.762 5.140 iso= 0.953
J[19,20](PSO) 0.018 1.351 -4.127 iso= -0.919
J[19,20](FC) 11.154 11.154 11.154 iso= 11.154
J[19,20](SD) 0.049 0.266 0.289 iso= 0.202
J[19,20](SD/FC) -0.191 -0.348 0.539 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) 10.512 10.661 12.995 iso= 11.389
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0304
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.4510 0.4828 -0.7873
1.3333 -0.1993 -5.3478
-0.2910 -1.9222 -1.4217
Paramagnetic contribution to J (Hz):
4.2213 -0.2371 0.5770
-1.0686 0.3661 4.9485
0.0853 1.4681 1.4212
Fermi-contact contribution to J (Hz):
9.9220 0.0000 0.0000
0.0000 9.9220 0.0000
0.0000 0.0000 9.9220
Spin-dipolar contribution to J (Hz):
-0.0218 -0.0276 -0.0120
-0.0015 -0.0169 0.0505
0.0320 0.0131 -0.0042
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2953 -0.5135 0.4207
-0.5135 0.1319 0.0478
0.4207 0.0478 0.1639
Total spin-spin coupling tensor J (Hz):
9.3751 -0.2955 0.1984
-0.2503 10.2039 -0.3010
0.2469 -0.3932 10.0812
Diagonalized JT*J matrix:
J[19,21](DSO) -3.332 -4.498 1.758 iso= -2.024
J[19,21](PSO) 3.335 4.146 -1.473 iso= 2.003
J[19,21](FC) 9.922 9.922 9.922 iso= 9.922
J[19,21](SD) -0.033 0.022 -0.032 iso= -0.014
J[19,21](SD/FC) -0.619 0.198 0.421 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 9.274 9.790 10.597 iso= 9.887
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7979
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.4445 0.1672 -0.2958
0.2815 -2.8800 -1.1066
-1.1212 -1.2363 1.9473
Paramagnetic contribution to J (Hz):
3.3249 -0.1546 0.1548
-0.2622 2.7159 1.0083
0.9796 1.1974 -1.7143
Fermi-contact contribution to J (Hz):
-0.2521 0.0000 0.0000
0.0000 -0.2521 0.0000
0.0000 0.0000 -0.2521
Spin-dipolar contribution to J (Hz):
0.0057 -0.0164 -0.0011
-0.0197 -0.0187 -0.0195
0.0193 0.0102 -0.0224
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0900 -0.0290 0.2459
-0.0290 0.1361 -0.0472
0.2459 -0.0472 -0.0461
Total spin-spin coupling tensor J (Hz):
-0.4559 -0.0329 0.1037
-0.0293 -0.2987 -0.1651
0.1235 -0.0759 -0.0877
Diagonalized JT*J matrix:
J[19,22](DSO) 1.127 -2.805 -2.699 iso= -1.459
J[19,22](PSO) -1.011 2.660 2.677 iso= 1.442
J[19,22](FC) -0.252 -0.252 -0.252 iso= -0.252
J[19,22](SD) -0.008 -0.026 -0.001 iso= -0.012
J[19,22](SD/FC) 0.137 0.076 -0.213 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,22](Total) -0.008 -0.346 -0.488 iso= -0.281
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7390
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0233 0.6785 -1.5981
1.2902 -0.9706 -1.7322
-0.4194 -0.4425 -0.4904
Paramagnetic contribution to J (Hz):
1.0579 -0.6279 1.5139
-1.2140 0.9285 1.6782
0.3146 0.3893 0.4935
Fermi-contact contribution to J (Hz):
0.0182 0.0000 0.0000
0.0000 0.0182 0.0000
0.0000 0.0000 0.0182
Spin-dipolar contribution to J (Hz):
0.0085 -0.0074 0.0022
0.0081 0.0080 -0.0040
-0.0103 0.0001 0.0008
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0926 0.0391 0.0512
0.0391 0.0713 -0.0233
0.0512 -0.0233 0.0213
Total spin-spin coupling tensor J (Hz):
-0.0313 0.0824 -0.0309
0.1234 0.0554 -0.0814
-0.0640 -0.0764 0.0434
Diagonalized JT*J matrix:
J[19,24](DSO) -1.665 -1.941 1.122 iso= -0.828
J[19,24](PSO) 1.591 1.867 -0.979 iso= 0.827
J[19,24](FC) 0.018 0.018 0.018 iso= 0.018
J[19,24](SD) -0.001 0.008 0.011 iso= 0.006
J[19,24](SD/FC) 0.040 -0.031 -0.009 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,24](Total) -0.016 -0.080 0.164 iso= 0.023
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7714
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2606 -0.8828 4.7784
-8.1719 -3.7300 -9.6440
5.1135 -1.2990 0.8589
Paramagnetic contribution to J (Hz):
1.3267 0.2722 -3.1705
7.0295 4.0401 8.2147
-3.4265 0.4301 -0.2864
Fermi-contact contribution to J (Hz):
-14.2372 0.0000 0.0000
0.0000 -14.2372 0.0000
0.0000 0.0000 -14.2372
Spin-dipolar contribution to J (Hz):
0.1970 0.4410 0.4624
-0.1945 0.8380 -0.3295
0.5480 0.3617 0.2787
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.5704 -0.8617 -2.9723
-0.8617 -2.6262 -0.3528
-2.9723 -0.3528 1.0561
Total spin-spin coupling tensor J (Hz):
-12.4037 -1.0312 -0.9020
-2.1986 -15.7154 -2.1117
-0.7373 -0.8600 -12.3299
Diagonalized JT*J matrix:
J[20,21](DSO) -5.229 8.807 -7.711 iso= -1.377
J[20,21](PSO) 3.880 -5.998 7.198 iso= 1.693
J[20,21](FC) -14.237 -14.237 -14.237 iso= -14.237
J[20,21](SD) -0.273 0.686 0.901 iso= 0.438
J[20,21](SD/FC) 4.313 -1.183 -3.131 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) -11.545 -11.925 -16.979 iso= -13.483
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0609
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.3815 0.8310 2.2947
0.3928 -4.4825 0.1352
2.7062 2.3926 2.3969
Paramagnetic contribution to J (Hz):
4.0268 -0.8067 -2.1388
-0.3553 4.2337 0.0946
-2.6020 -2.1637 -1.8451
Fermi-contact contribution to J (Hz):
12.8049 0.0000 0.0000
0.0000 12.8049 0.0000
0.0000 0.0000 12.8049
Spin-dipolar contribution to J (Hz):
0.0567 -0.0194 0.0153
0.0358 0.0248 -0.0209
-0.0159 -0.0329 -0.0233
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3002 0.1986 0.5475
0.1986 0.0175 -0.5184
0.5475 -0.5184 -0.3178
Total spin-spin coupling tensor J (Hz):
12.8071 0.2035 0.7187
0.2719 12.5984 -0.3096
0.6359 -0.3223 13.0157
Diagonalized JT*J matrix:
J[20,22](DSO) -3.618 -4.687 1.838 iso= -2.156
J[20,22](PSO) 3.616 4.360 -1.561 iso= 2.138
J[20,22](FC) 12.805 12.805 12.805 iso= 12.805
J[20,22](SD) -0.000 0.047 0.011 iso= 0.019
J[20,22](SD/FC) -0.820 0.309 0.511 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 11.982 12.834 13.605 iso= 12.807
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7380
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9364 -0.7925 -2.1175
-0.0348 -2.7169 0.5283
-0.8995 1.4820 1.3694
Paramagnetic contribution to J (Hz):
2.8789 0.7371 1.8849
-0.0023 2.5760 -0.4582
0.6968 -1.4077 -1.1942
Fermi-contact contribution to J (Hz):
-0.0496 0.0000 0.0000
0.0000 -0.0496 0.0000
0.0000 0.0000 -0.0496
Spin-dipolar contribution to J (Hz):
0.0089 0.0082 0.0306
-0.0108 -0.0032 -0.0080
0.0199 -0.0123 -0.0223
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0401 0.0661 0.1545
0.0661 0.1745 -0.1168
0.1545 -0.1168 -0.1344
Total spin-spin coupling tensor J (Hz):
-0.1383 0.0190 -0.0475
0.0183 -0.0193 -0.0547
-0.0284 -0.0549 -0.0311
Diagonalized JT*J matrix:
J[20,23](DSO) -1.536 0.641 -3.390 iso= -1.428
J[20,23](PSO) 1.530 -0.487 3.217 iso= 1.420
J[20,23](FC) -0.050 -0.050 -0.050 iso= -0.050
J[20,23](SD) -0.011 -0.028 0.022 iso= -0.006
J[20,23](SD/FC) 0.104 -0.154 0.050 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) 0.038 -0.077 -0.150 iso= -0.063
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1461 -0.4015 -2.7562
1.3906 -0.0108 -3.7604
0.2684 0.3486 3.2805
Paramagnetic contribution to J (Hz):
0.1292 0.4939 2.2984
-1.2577 -0.2772 3.5680
-0.6827 -0.4781 -3.0013
Fermi-contact contribution to J (Hz):
-0.1875 0.0000 0.0000
0.0000 -0.1875 0.0000
0.0000 0.0000 -0.1875
Spin-dipolar contribution to J (Hz):
0.0084 0.0496 -0.0060
-0.0025 0.0275 -0.0061
-0.0495 -0.0460 0.0734
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1939 0.0354 -0.1060
0.0354 -0.1105 -0.3340
-0.1060 -0.3340 0.3045
Total spin-spin coupling tensor J (Hz):
-0.3899 0.1774 -0.5699
0.1658 -0.5585 -0.5325
-0.5698 -0.5095 0.4695
Diagonalized JT*J matrix:
J[20,24](DSO) -0.461 -0.726 4.311 iso= 1.041
J[20,24](PSO) 0.177 0.395 -3.721 iso= -1.050
J[20,24](FC) -0.188 -0.188 -0.188 iso= -0.188
J[20,24](SD) -0.008 0.020 0.097 iso= 0.036
J[20,24](SD/FC) -0.150 -0.295 0.445 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,24](Total) -0.630 -0.793 0.944 iso= -0.160
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6000
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2251 -1.6402 -2.6777
0.8196 -1.0069 -0.1953
0.0397 0.1624 -0.4353
Paramagnetic contribution to J (Hz):
-1.0244 1.5543 2.5411
-0.8420 0.8908 0.2345
-0.1392 -0.1239 0.3158
Fermi-contact contribution to J (Hz):
0.2168 0.0000 0.0000
0.0000 0.2168 0.0000
0.0000 0.0000 0.2168
Spin-dipolar contribution to J (Hz):
-0.0492 0.0115 -0.0398
0.0201 -0.0280 0.0412
0.0364 0.0163 -0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0139 0.0540 0.0327
0.0540 0.0164 -0.0664
0.0327 -0.0664 -0.0302
Total spin-spin coupling tensor J (Hz):
0.3822 -0.0204 -0.1437
0.0516 0.0891 0.0139
-0.0305 -0.0116 0.0562
Diagonalized JT*J matrix:
J[20,25](DSO) -0.986 -1.140 1.909 iso= -0.072
J[20,25](PSO) 0.822 1.027 -1.667 iso= 0.061
J[20,25](FC) 0.217 0.217 0.217 iso= 0.217
J[20,25](SD) -0.038 -0.006 -0.043 iso= -0.029
J[20,25](SD/FC) 0.026 -0.009 -0.017 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,25](Total) 0.040 0.089 0.398 iso= 0.176
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3680
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0596 1.0115 1.0369
-0.4094 1.4968 0.1677
-1.8140 7.2531 1.8204
Paramagnetic contribution to J (Hz):
0.6174 -1.1787 -1.1542
0.2526 -1.3087 0.4858
1.6397 -6.5069 -1.4932
Fermi-contact contribution to J (Hz):
8.0219 0.0000 0.0000
0.0000 8.0219 0.0000
0.0000 0.0000 8.0219
Spin-dipolar contribution to J (Hz):
0.0664 -0.0223 -0.0470
-0.1456 0.1920 0.0548
0.0714 0.0205 0.2444
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2583 0.1747 0.0891
0.1747 0.2208 0.4078
0.0891 0.4078 0.0371
Total spin-spin coupling tensor J (Hz):
7.3878 -0.0148 -0.0750
-0.1277 8.6228 1.1162
-0.0138 1.1745 8.6306
Diagonalized JT*J matrix:
J[21,22](DSO) -0.911 -2.196 5.365 iso= 0.753
J[21,22](PSO) 0.451 1.759 -4.394 iso= -0.728
J[21,22](FC) 8.022 8.022 8.022 iso= 8.022
J[21,22](SD) 0.041 0.202 0.259 iso= 0.168
J[21,22](SD/FC) -0.221 -0.301 0.523 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) 7.381 7.485 9.775 iso= 8.214
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7442
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5820 -2.2533 -0.4388
-0.5492 -1.3083 0.2014
-2.2880 2.6977 -0.9006
Paramagnetic contribution to J (Hz):
0.6535 2.1343 0.2597
0.4138 1.2057 -0.0809
2.1206 -2.6000 0.8774
Fermi-contact contribution to J (Hz):
-0.2808 0.0000 0.0000
0.0000 -0.2808 0.0000
0.0000 0.0000 -0.2808
Spin-dipolar contribution to J (Hz):
-0.0186 -0.0063 0.0259
-0.0135 -0.0139 -0.0136
-0.0128 -0.0077 0.0075
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0532 0.1205 0.0706
0.1205 -0.0569 0.0507
0.0706 0.0507 0.1103
Total spin-spin coupling tensor J (Hz):
-0.2811 -0.0048 -0.0827
-0.0285 -0.4543 0.1576
-0.1095 0.1407 -0.1862
Diagonalized JT*J matrix:
J[21,23](DSO) 1.279 -1.843 -2.227 iso= -0.930
J[21,23](PSO) -1.083 1.756 2.063 iso= 0.912
J[21,23](FC) -0.281 -0.281 -0.281 iso= -0.281
J[21,23](SD) -0.007 -0.018 0.001 iso= -0.008
J[21,23](SD/FC) 0.016 0.064 -0.080 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) -0.076 -0.322 -0.523 iso= -0.307
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6230
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4722 -3.0028 -0.0980
2.4264 -0.4771 -0.8974
-0.9224 1.4758 1.3128
Paramagnetic contribution to J (Hz):
-2.9753 2.8710 -0.2471
-2.4690 0.1383 0.8960
0.5421 -1.4214 -1.4810
Fermi-contact contribution to J (Hz):
-0.2215 0.0000 0.0000
0.0000 -0.2215 0.0000
0.0000 0.0000 -0.2215
Spin-dipolar contribution to J (Hz):
0.0565 0.0447 -0.0246
-0.0707 0.0375 0.0141
-0.0163 -0.0407 -0.0125
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4782 -0.0502 -0.1176
-0.0502 -0.3932 0.0450
-0.1176 0.0450 -0.0849
Total spin-spin coupling tensor J (Hz):
0.8102 -0.1373 -0.4872
-0.1635 -0.9160 0.0576
-0.5142 0.0587 -0.4872
Diagonalized JT*J matrix:
J[21,24](DSO) 1.219 -0.386 3.476 iso= 1.436
J[21,24](PSO) -1.531 0.072 -2.859 iso= -1.439
J[21,24](FC) -0.222 -0.222 -0.222 iso= -0.222
J[21,24](SD) -0.019 0.040 0.060 iso= 0.027
J[21,24](SD/FC) -0.102 -0.376 0.478 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,24](Total) -0.655 -0.872 0.934 iso= -0.198
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5840
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6806 -2.3953 0.1003
0.3045 -1.5067 -0.0224
0.1818 -0.0321 -1.4839
Paramagnetic contribution to J (Hz):
-0.5631 2.3222 -0.0910
-0.3545 1.4516 0.0167
-0.2085 0.0343 1.4007
Fermi-contact contribution to J (Hz):
0.0114 0.0000 0.0000
0.0000 0.0114 0.0000
0.0000 0.0000 0.0114
Spin-dipolar contribution to J (Hz):
-0.0192 -0.0051 0.0045
0.0176 -0.0010 0.0017
0.0006 0.0030 -0.0185
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0585 0.0386 0.0379
0.0386 0.0062 -0.0294
0.0379 -0.0294 0.0522
Total spin-spin coupling tensor J (Hz):
0.0513 -0.0396 0.0518
0.0063 -0.0385 -0.0333
0.0119 -0.0241 -0.0380
Diagonalized JT*J matrix:
J[21,25](DSO) -1.192 -1.080 -0.038 iso= -0.770
J[21,25](PSO) 1.186 1.045 0.058 iso= 0.763
J[21,25](FC) 0.011 0.011 0.011 iso= 0.011
J[21,25](SD) -0.010 -0.011 -0.018 iso= -0.013
J[21,25](SD/FC) -0.001 -0.030 0.031 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,25](Total) -0.006 -0.065 0.045 iso= -0.008
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3720
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.7159 -0.8506 2.9512
-0.5578 -0.3534 0.2458
-4.7862 0.3986 -2.2108
Paramagnetic contribution to J (Hz):
-3.7710 0.8369 -3.0801
0.5867 -0.1254 -0.2435
4.5067 -0.4266 1.8126
Fermi-contact contribution to J (Hz):
6.0329 0.0000 0.0000
0.0000 6.0329 0.0000
0.0000 0.0000 6.0329
Spin-dipolar contribution to J (Hz):
0.2447 0.0403 -0.0327
-0.0053 0.0116 -0.0762
0.0248 0.0811 0.2171
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5141 -0.2355 -0.1541
-0.2355 -0.1834 0.0606
-0.1541 0.0606 -0.3310
Total spin-spin coupling tensor J (Hz):
7.7366 -0.2089 -0.3157
-0.2119 5.3823 -0.0132
-0.4088 0.1138 5.5208
Diagonalized JT*J matrix:
J[22,23](DSO) -0.568 -2.202 4.922 iso= 0.717
J[22,23](PSO) 0.107 1.770 -3.960 iso= -0.695
J[22,23](FC) 6.033 6.033 6.033 iso= 6.033
J[22,23](SD) 0.020 0.213 0.240 iso= 0.158
J[22,23](SD/FC) -0.231 -0.347 0.578 iso= -0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 5.361 5.466 7.813 iso= 6.213
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5984
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3207 0.2691 3.2020
5.2980 -0.7046 3.6540
0.4278 0.1960 -1.4911
Paramagnetic contribution to J (Hz):
-0.9042 0.2040 -2.9077
-4.7989 0.5540 -3.5090
-0.2198 -0.0643 1.1822
Fermi-contact contribution to J (Hz):
1.2822 0.0000 0.0000
0.0000 1.2822 0.0000
0.0000 0.0000 1.2822
Spin-dipolar contribution to J (Hz):
0.0848 0.0139 0.0101
0.0534 0.0473 0.0139
0.0518 -0.0978 -0.0183
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2766 0.0751 0.1433
0.0751 0.0885 0.2777
0.1433 0.2777 0.1877
Total spin-spin coupling tensor J (Hz):
1.5068 0.5622 0.4478
0.6277 1.2674 0.4366
0.4032 0.3117 1.1427
Diagonalized JT*J matrix:
J[22,24](DSO) -2.812 -2.443 4.380 iso= -0.292
J[22,24](PSO) 2.398 2.123 -3.689 iso= 0.277
J[22,24](FC) 1.282 1.282 1.282 iso= 1.282
J[22,24](SD) 0.043 -0.005 0.075 iso= 0.038
J[22,24](SD/FC) -0.135 -0.093 0.227 iso= -0.000
--------------- --------------- --------------- ---------------
J[22,24](Total) 0.777 0.864 2.276 iso= 1.306
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3634
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3395 -0.5754 2.6058
0.6031 -2.8600 0.4985
0.7114 -0.0255 -2.1206
Paramagnetic contribution to J (Hz):
-0.1596 0.5583 -2.4811
-0.5859 2.7654 -0.4761
-0.6187 0.0305 2.0637
Fermi-contact contribution to J (Hz):
1.0297 0.0000 0.0000
0.0000 1.0297 0.0000
0.0000 0.0000 1.0297
Spin-dipolar contribution to J (Hz):
-0.0126 -0.0147 0.0113
0.0131 0.0034 0.0235
-0.0264 -0.0051 0.0058
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2820 -0.0711 -0.1444
-0.0711 0.2068 0.0854
-0.1444 0.0854 0.0751
Total spin-spin coupling tensor J (Hz):
0.9151 -0.1029 -0.0084
-0.0408 1.1452 0.1313
-0.0781 0.0853 1.0536
Diagonalized JT*J matrix:
J[22,25](DSO) 0.576 -2.525 -2.692 iso= -1.547
J[22,25](PSO) -0.385 2.446 2.608 iso= 1.556
J[22,25](FC) 1.030 1.030 1.030 iso= 1.030
J[22,25](SD) -0.013 -0.004 0.013 iso= -0.001
J[22,25](SD/FC) -0.314 0.034 0.280 iso= -0.000
--------------- --------------- --------------- ---------------
J[22,25](Total) 0.893 0.982 1.239 iso= 1.038
-----------------------------------------------------------
NUCLEUS A = H 23 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7658
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2303 -0.2726 0.0460
-3.6630 2.0338 13.1424
-0.8482 2.6139 -1.4469
Paramagnetic contribution to J (Hz):
3.9919 0.0783 -0.5354
3.2598 -0.5629 -11.1762
0.3063 -1.3127 2.0897
Fermi-contact contribution to J (Hz):
-19.2999 0.0000 0.0000
0.0000 -19.2999 0.0000
0.0000 0.0000 -19.2999
Spin-dipolar contribution to J (Hz):
-0.1772 0.2309 -0.3031
-0.0256 0.7650 0.3499
-0.3362 -0.4795 0.7097
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.5436 -0.5897 1.7603
-0.5897 -1.8753 0.5006
1.7603 0.5006 -1.6676
Total spin-spin coupling tensor J (Hz):
-17.1720 -0.5532 0.9678
-1.0185 -18.9394 2.8168
0.8822 1.3223 -19.6150
Diagonalized JT*J matrix:
J[23,24](DSO) -4.941 8.368 -8.071 iso= -1.548
J[23,24](PSO) 3.635 -5.625 7.509 iso= 1.840
J[23,24](FC) -19.300 -19.300 -19.300 iso= -19.300
J[23,24](SD) -0.269 0.680 0.887 iso= 0.433
J[23,24](SD/FC) 4.028 -1.305 -2.722 iso= 0.000
--------------- --------------- --------------- ---------------
J[23,24](Total) -16.847 -17.182 -21.698 iso= -18.575
-----------------------------------------------------------
NUCLEUS A = H 23 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6651
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9974 0.0434 6.5554
0.5293 -2.2209 1.3987
0.2743 0.4584 0.9658
Paramagnetic contribution to J (Hz):
1.1124 -0.0553 -5.9831
-0.4722 1.8695 -1.4183
0.2874 -0.4627 -0.6829
Fermi-contact contribution to J (Hz):
2.1814 0.0000 0.0000
0.0000 2.1814 0.0000
0.0000 0.0000 2.1814
Spin-dipolar contribution to J (Hz):
0.0739 -0.0057 0.0995
-0.0147 -0.0502 0.0242
-0.0951 -0.1009 0.0836
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2950 0.4169 -0.0361
0.4169 0.0329 0.5972
-0.0361 0.5972 -0.3282
Total spin-spin coupling tensor J (Hz):
2.6654 0.3993 0.6357
0.4593 1.8127 0.6018
0.4306 0.4919 2.2197
Diagonalized JT*J matrix:
J[23,25](DSO) -2.021 -3.085 2.854 iso= -0.751
J[23,25](PSO) 1.885 2.697 -2.283 iso= 0.766
J[23,25](FC) 2.181 2.181 2.181 iso= 2.181
J[23,25](SD) 0.023 0.048 0.036 iso= 0.036
J[23,25](SD/FC) -0.637 0.110 0.527 iso= -0.000
--------------- --------------- --------------- ---------------
J[23,25](Total) 1.431 1.951 3.316 iso= 2.233
-----------------------------------------------------------
NUCLEUS A = H 24 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5029
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2873 -6.4077 2.1269
0.1293 -0.8851 0.3713
0.5386 -1.9209 -0.6279
Paramagnetic contribution to J (Hz):
-0.9066 5.9179 -1.6922
-0.6034 0.7958 -0.6291
-0.1506 1.6130 0.4280
Fermi-contact contribution to J (Hz):
5.5017 0.0000 0.0000
0.0000 5.5017 0.0000
0.0000 0.0000 5.5017
Spin-dipolar contribution to J (Hz):
0.1666 -0.0833 0.0673
0.1107 0.2119 -0.0841
0.0872 -0.0264 0.0571
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5602 -0.1503 -0.1827
-0.1503 -0.3574 0.2482
-0.1827 0.2482 -0.2027
Total spin-spin coupling tensor J (Hz):
6.6091 -0.7235 0.3194
-0.5137 5.2669 -0.0937
0.2925 -0.0861 5.1561
Diagonalized JT*J matrix:
J[24,25](DSO) -2.606 -1.183 3.563 iso= -0.075
J[24,25](PSO) 2.296 0.792 -2.771 iso= 0.106
J[24,25](FC) 5.502 5.502 5.502 iso= 5.502
J[24,25](SD) 0.209 0.034 0.193 iso= 0.145
J[24,25](SD/FC) -0.384 -0.037 0.422 iso= 0.000
--------------- --------------- --------------- ---------------
J[24,25](Total) 5.017 5.107 6.908 iso= 5.677
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 2.218 5.677 -0.592 0.000 0.301
11 H 2.218 0.000 -18.841 12.260 -0.154 -0.304
12 H 5.677 -18.841 0.000 6.300 -0.324 -0.287
13 H -0.592 12.260 6.300 0.000 10.822 0.875
14 H 0.000 -0.154 -0.324 10.822 0.000 -13.647
15 H 0.301 -0.304 -0.287 0.875 -13.647 0.000
16 H 0.000 0.073 -0.007 -0.045 0.677 7.979
17 H 0.000 -0.061 0.042 -0.369 8.228 13.065
18 H 0.000 -0.025 0.000 -0.092 1.843 -0.529
19 H -0.022 -0.289 -0.006 -0.113 -0.320 -0.196
20 H -0.018 0.019 0.011 -0.536 0.004 0.024
21 H 0.000 -0.058 0.000 1.433 0.114 0.000
22 H 0.000 -0.622 1.127 3.732 -0.189 -0.269
23 H -3.293 6.517 3.839 -0.160 -0.015 0.000
24 H -1.542 3.397 0.838 0.143 0.000 0.000
25 H 10.357 -3.239 -1.753 0.054 0.000 0.000
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.000 -0.022 -0.018 0.000
11 H 0.073 -0.061 -0.025 -0.289 0.019 -0.058
12 H -0.007 0.042 0.000 -0.006 0.011 0.000
13 H -0.045 -0.369 -0.092 -0.113 -0.536 1.433
14 H 0.677 8.228 1.843 -0.320 0.004 0.114
15 H 7.979 13.065 -0.529 -0.196 0.024 0.000
16 H 0.000 -13.302 3.607 3.289 0.909 -0.485
17 H -13.302 0.000 3.532 16.175 -0.488 -0.178
18 H 3.607 3.532 0.000 -13.539 0.812 11.472
19 H 3.289 16.175 -13.539 0.000 11.389 9.887
20 H 0.909 -0.488 0.812 11.389 0.000 -13.483
21 H -0.485 -0.178 11.472 9.887 -13.483 0.000
22 H 0.009 0.046 -0.393 -0.281 12.807 8.214
23 H 0.000 0.039 0.000 0.000 -0.063 -0.307
24 H 0.000 -0.015 0.024 0.023 -0.160 -0.198
25 H 0.000 0.000 0.000 0.000 0.176 -0.008
22 H 23 H 24 H 25 H
10 H 0.000 -3.293 -1.542 10.357
11 H -0.622 6.517 3.397 -3.239
12 H 1.127 3.839 0.838 -1.753
13 H 3.732 -0.160 0.143 0.054
14 H -0.189 -0.015 0.000 0.000
15 H -0.269 0.000 0.000 0.000
16 H 0.009 0.000 0.000 0.000
17 H 0.046 0.039 -0.015 0.000
18 H -0.393 0.000 0.024 0.000
19 H -0.281 0.000 0.023 0.000
20 H 12.807 -0.063 -0.160 0.176
21 H 8.214 -0.307 -0.198 -0.008
22 H 0.000 6.213 1.306 1.038
23 H 6.213 0.000 -18.575 2.233
24 H 1.306 -18.575 0.000 5.677
25 H 1.038 2.233 5.677 0.000
NMR spin-spin coupling calculation done in 16.6 sec
Maximum memory used throughout the entire PROP-calculation: 254.5 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 ... 546.361 sec (= 9.106 min)
Startup calculation ... 13.976 sec (= 0.233 min) 2.6 %
SCF iterations ... 142.641 sec (= 2.377 min) 26.1 %
Property integrals ... 19.793 sec (= 0.330 min) 3.6 %
SCF Response ... 351.980 sec (= 5.866 min) 64.4 %
Property calculations ... 17.971 sec (= 0.300 min) 3.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 9 minutes 7 seconds 311 msec
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