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*****************
* O R C A *
*****************
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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 14:03:21 2026
* Host name: algochem-pc1
* Process ID: 64744
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14}
***********************************
***************************************
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 -2.155003 2.068591 -0.281367
C -2.012333 0.911034 0.386484
C -1.177386 -0.268817 -0.064114
C -2.103017 -1.418550 -0.411195
C -2.133723 -2.636506 0.157432
C -0.101109 -0.624046 0.978718
C 0.865128 0.519193 1.319153
C 1.660710 1.098040 0.129692
C 2.460931 0.079158 -0.632783
C 3.803567 0.014834 -0.666671
H -2.788804 2.883156 0.102854
H -1.643322 2.244539 -1.243186
H -2.546794 0.766291 1.344438
H -0.676146 0.030024 -1.014058
H -2.830249 -1.186226 -1.210349
H -1.442404 -2.931075 0.962482
H -2.860147 -3.395516 -0.172009
H 0.467088 -1.507621 0.616702
H -0.605325 -0.951193 1.914297
H 0.299118 1.349646 1.793236
H 1.585359 0.154360 2.082421
H 2.338352 1.893149 0.506431
H 0.951483 1.602837 -0.564694
H 1.885208 -0.677758 -1.197886
H 4.426540 0.746034 -0.123234
H 4.332283 -0.763579 -1.239001
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.072365 3.909070 -0.531707
1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349
2 C 6.0000 0 12.011 -2.224937 -0.507991 -0.121158
3 C 6.0000 0 12.011 -3.974126 -2.680671 -0.777046
4 C 6.0000 0 12.011 -4.032152 -4.982274 0.297503
5 C 6.0000 0 12.011 -0.191068 -1.179276 1.849509
6 C 6.0000 0 12.011 1.634855 0.981133 2.492838
7 C 6.0000 0 12.011 3.138287 2.074995 0.245082
8 C 6.0000 0 12.011 4.650486 0.149587 -1.195787
9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826
10 H 1.0000 0 1.008 -5.270076 5.448375 0.194366
11 H 1.0000 0 1.008 -3.105429 4.241564 -2.349281
12 H 1.0000 0 1.008 -4.812743 1.448080 2.540620
13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916292
14 H 1.0000 0 1.008 -5.348396 -2.241642 -2.287228
15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818827
16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050
17 H 1.0000 0 1.008 0.882668 -2.848991 1.165398
18 H 1.0000 0 1.008 -1.143898 -1.797494 3.617497
19 H 1.0000 0 1.008 0.565251 2.550461 3.388725
20 H 1.0000 0 1.008 2.995894 0.291698 3.935205
21 H 1.0000 0 1.008 4.418845 3.577533 0.957016
22 H 1.0000 0 1.008 1.798042 3.028923 -1.067117
23 H 1.0000 0 1.008 3.562527 -1.280777 -2.263676
24 H 1.0000 0 1.008 8.364948 1.409800 -0.232879
25 H 1.0000 0 1.008 8.186828 -1.442955 -2.341373
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343993264622 0.00000000 0.00000000
C 2 1 0 1.514009059621 125.57991926 0.00000000
C 3 2 1 1.516292827923 108.80621028 248.11617685
C 4 3 2 1.344505984182 127.15809741 240.38986469
C 3 2 1 1.540148825080 111.32174810 121.66602437
C 6 3 2 1.535091313413 114.72383122 302.23394230
C 7 6 3 1.543642458166 115.64458999 301.60060687
C 8 7 6 1.503277188143 114.26940661 304.04349302
C 9 8 7 1.344603064854 125.22198858 247.99318110
H 1 2 3 1.101292705718 121.65274370 179.38170439
H 1 2 3 1.103571897624 121.41186514 359.56606894
H 2 1 3 1.106469594108 119.44646093 180.90963371
H 3 2 1 1.114872676146 107.01638742 2.73022658
H 4 3 2 1.105209454590 114.06705385 59.17068139
H 5 4 3 1.101271246343 122.48882683 359.11877214
H 5 4 3 1.101053759068 120.86322421 179.45394653
H 6 3 2 1.111129243468 108.67245075 178.61014519
H 6 3 2 1.112010341456 108.70304583 63.92872696
H 7 6 3 1.111203939967 109.30390087 63.85789808
H 7 6 3 1.111041786376 108.41098489 179.45747812
H 8 7 6 1.110553589957 108.75730496 181.47432687
H 8 7 6 1.113550567210 108.79812830 66.44604975
H 9 8 7 1.106218877254 116.47586748 67.33645566
H 10 9 8 1.103663251041 121.30070639 359.17865718
H 10 9 8 1.101375974009 121.75280198 179.45844345
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539779195971 0.00000000 0.00000000
C 2 1 0 2.861062486959 125.57991926 0.00000000
C 3 2 1 2.865378183604 108.80621028 248.11617685
C 4 3 2 2.540748095522 127.15809741 240.38986469
C 3 2 1 2.910459484881 111.32174810 121.66602437
C 6 3 2 2.900902172911 114.72383122 302.23394230
C 7 6 3 2.917061494627 115.64458999 301.60060687
C 8 7 6 2.840782188961 114.26940661 304.04349302
C 9 8 7 2.540931551406 125.22198858 247.99318110
H 1 2 3 2.081141607092 121.65274370 179.38170439
H 1 2 3 2.085448655602 121.41186514 359.56606894
H 2 1 3 2.090924508376 119.44646093 180.90963371
H 3 2 1 2.106804032108 107.01638742 2.73022658
H 4 3 2 2.088543189796 114.06705385 59.17068139
H 5 4 3 2.081101054751 122.48882683 359.11877214
H 5 4 3 2.080690063362 120.86322421 179.45394653
H 6 3 2 2.099729969546 108.67245075 178.61014519
H 6 3 2 2.101395003441 108.70304583 63.92872696
H 7 6 3 2.099871125472 109.30390087 63.85789808
H 7 6 3 2.099564699594 108.41098489 179.45747812
H 8 7 6 2.098642142061 108.75730496 181.47432687
H 8 7 6 2.104305608300 108.79812830 66.44604975
H 9 8 7 2.090450722185 116.47586748 67.33645566
H 10 9 8 2.085621288540 121.30070639 359.17865718
H 10 9 8 2.081298961358 121.75280198 179.45844345
---------------------
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 ... 77147
Total number of primitive shell pairs ... 225149
Primitive shell pairs kept ... 112640
la=0 lb=0: 11922 shell pairs
la=1 lb=0: 18951 shell pairs
la=1 lb=1: 7682 shell pairs
la=2 lb=0: 11390 shell pairs
la=2 lb=1: 9095 shell pairs
la=2 lb=2: 2705 shell pairs
la=3 lb=0: 5173 shell pairs
la=3 lb=1: 4121 shell pairs
la=3 lb=2: 2391 shell pairs
la=3 lb=3: 574 shell pairs
la=4 lb=0: 1235 shell pairs
la=4 lb=1: 993 shell pairs
la=4 lb=2: 600 shell pairs
la=4 lb=3: 276 shell pairs
la=4 lb=4: 39 shell pairs
Checking whether 4 symmetric matrices of dimension 1538 fit in memory
:Max Core in MB = 4096.00
MB in use = 99.91
MB left = 3996.09
MB needed = 36.12
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.2 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144776028400 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.334e-06
Time for diagonalization ... 0.171 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.124 sec
Total time needed ... 0.307 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 ... 116395
Total number of batches ... 1833
Average number of points per batch ... 63
Average number of grid points per atom ... 4477
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 8.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 213.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7778
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 1538
Nuclear Repulsion ENuc .... 503.1447760284 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 ( 0.3 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 76.001762973
EX = -55.734100391
EC = -2.452461157
EX+EC = -58.186561548
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.1 sec
Maximum memory used throughout the entire GUESS-calculation: 180.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.9649341841815726 0.00e+00 6.71e-04 3.11e-02 1.54e-01 0.700 6.9
2 -390.1038355587458568 -1.39e-01 5.06e-04 1.89e-02 7.50e-02 0.700 6.4
***Turning on AO-DIIS***
3 -390.1537785401600900 -4.99e-02 2.25e-04 9.04e-03 2.37e-02 0.700 6.7
4 -390.1823427805719007 -2.86e-02 4.10e-04 1.51e-02 9.61e-03 0.000 7.8
5 -390.2466774019461013 -6.43e-02 9.38e-05 2.70e-03 6.86e-03 0.000 7.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -390.2473938795831714 -7.16e-04 3.76e-05 9.53e-04 1.76e-03 8.3
*** Restarting incremental Fock matrix formation ***
7 -390.2474505773275837 -5.67e-05 4.85e-05 1.06e-03 4.41e-04 8.8
8 -390.2474390143094638 1.16e-05 1.43e-05 4.95e-04 1.26e-03 7.4
9 -390.2474577783002019 -1.88e-05 1.63e-05 3.70e-04 2.36e-04 6.6
10 -390.2474558072436253 1.97e-06 5.69e-06 1.70e-04 1.26e-04 6.9
11 -390.2474594044644505 -3.60e-06 2.30e-06 5.48e-05 1.97e-05 6.0
12 -390.2474596269047993 -2.22e-07 8.52e-07 2.53e-05 4.17e-05 5.5
13 -390.2474593144775667 3.12e-07 1.47e-06 3.72e-05 1.69e-05 5.4
14 -390.2474591821489298 1.32e-07 8.79e-07 2.42e-05 9.20e-06 6.1
15 -390.2474595368683481 -3.55e-07 1.34e-06 6.42e-05 2.65e-06 5.8
16 -390.2474594379046380 9.90e-08 7.43e-07 2.92e-05 4.78e-06 7.3
17 -390.2474595851787740 -1.47e-07 1.03e-06 3.36e-05 1.84e-06 6.5
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -390.24745961584512 Eh -10619.17324 eV
Components:
Nuclear Repulsion : 503.14477602839958 Eh 13691.26541 eV
Electronic Energy : -893.39223564424469 Eh -24310.43865 eV
One Electron Energy: -1522.23285323255277 Eh -41422.06179 eV
Two Electron Energy: 628.84061758830808 Eh 17111.62314 eV
Virial components:
Potential Energy : -778.18592900479189 Eh -21175.51567 eV
Kinetic Energy : 387.93846938894671 Eh 10556.34243 eV
Virial Ratio : 2.00595194962370
DFT components:
N(Alpha) : 37.999954134476 electrons
N(Beta) : 37.999954134476 electrons
N(Total) : 75.999908268953 electrons
E(X) : -57.090335757338 Eh
E(C) : -2.448093651332 Eh
E(XC) : -59.538429408670 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4727e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3609e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0315e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7563e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8385e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.0310e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.905217 -269.5346
1 2.0000 -9.898199 -269.3437
2 2.0000 -9.896207 -269.2895
3 2.0000 -9.891908 -269.1725
4 2.0000 -9.889579 -269.1091
5 2.0000 -9.888959 -269.0923
6 2.0000 -9.887548 -269.0539
7 2.0000 -9.886670 -269.0300
8 2.0000 -9.883495 -268.9436
9 2.0000 -9.880428 -268.8601
10 2.0000 -0.759761 -20.6742
11 2.0000 -0.724866 -19.7246
12 2.0000 -0.685329 -18.6488
13 2.0000 -0.678100 -18.4520
14 2.0000 -0.630295 -17.1512
15 2.0000 -0.591681 -16.1005
16 2.0000 -0.537538 -14.6271
17 2.0000 -0.513688 -13.9781
18 2.0000 -0.491469 -13.3735
19 2.0000 -0.476307 -12.9610
20 2.0000 -0.430954 -11.7269
21 2.0000 -0.422050 -11.4846
22 2.0000 -0.415014 -11.2931
23 2.0000 -0.396067 -10.7775
24 2.0000 -0.387814 -10.5529
25 2.0000 -0.382813 -10.4169
26 2.0000 -0.368120 -10.0171
27 2.0000 -0.345648 -9.4056
28 2.0000 -0.332373 -9.0443
29 2.0000 -0.328070 -8.9272
30 2.0000 -0.310952 -8.4614
31 2.0000 -0.303946 -8.2708
32 2.0000 -0.293872 -7.9967
33 2.0000 -0.284614 -7.7447
34 2.0000 -0.278533 -7.5793
35 2.0000 -0.243475 -6.6253
36 2.0000 -0.231659 -6.3038
37 2.0000 -0.226638 -6.1671
38 0.0000 -0.050275 -1.3681
39 0.0000 -0.033311 -0.9064
40 0.0000 -0.017832 -0.4852
41 0.0000 -0.007285 -0.1982
42 0.0000 -0.004377 -0.1191
43 0.0000 0.000367 0.0100
44 0.0000 0.004527 0.1232
45 0.0000 0.017969 0.4890
46 0.0000 0.021911 0.5962
47 0.0000 0.028341 0.7712
48 0.0000 0.034012 0.9255
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.236723
1 C : -0.124876
2 C : 0.061200
3 C : -0.121292
4 C : -0.237872
5 C : -0.228515
6 C : -0.211017
7 C : -0.170910
8 C : -0.107482
9 C : -0.224942
10 H : 0.098254
11 H : 0.091518
12 H : 0.097887
13 H : 0.066685
14 H : 0.096409
15 H : 0.094436
16 H : 0.107568
17 H : 0.117917
18 H : 0.125554
19 H : 0.125368
20 H : 0.110800
21 H : 0.099606
22 H : 0.099310
23 H : 0.082362
24 H : 0.086961
25 H : 0.101795
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.251880 s : 3.251880
pz : 0.980748 p : 2.921375
px : 0.984472
py : 0.956155
dz2 : 0.014204 d : 0.057578
dxz : 0.007590
dyz : 0.011670
dx2y2 : 0.008469
dxy : 0.015644
f0 : 0.000354 f : 0.005450
f+1 : 0.000649
f-1 : 0.001202
f+2 : 0.000615
f-2 : 0.001061
f+3 : 0.000992
f-3 : 0.000576
g0 : 0.000032 g : 0.000439
g+1 : 0.000053
g-1 : 0.000066
g+2 : 0.000057
g-2 : 0.000025
g+3 : 0.000076
g-3 : 0.000056
g+4 : 0.000044
g-4 : 0.000029
1 C s : 3.197861 s : 3.197861
pz : 0.975752 p : 2.811532
px : 0.950191
py : 0.885589
dz2 : 0.021729 d : 0.107050
dxz : 0.016735
dyz : 0.020534
dx2y2 : 0.022867
dxy : 0.025185
f0 : 0.000494 f : 0.007963
f+1 : 0.000846
f-1 : 0.001724
f+2 : 0.000857
f-2 : 0.001447
f+3 : 0.001245
f-3 : 0.001349
g0 : 0.000038 g : 0.000470
g+1 : 0.000049
g-1 : 0.000059
g+2 : 0.000063
g-2 : 0.000034
g+3 : 0.000076
g-3 : 0.000060
g+4 : 0.000050
g-4 : 0.000040
2 C s : 3.121849 s : 3.121849
pz : 0.942798 p : 2.649596
px : 0.864576
py : 0.842221
dz2 : 0.029470 d : 0.157994
dxz : 0.030078
dyz : 0.027627
dx2y2 : 0.031337
dxy : 0.039482
f0 : 0.000998 f : 0.008895
f+1 : 0.001364
f-1 : 0.000927
f+2 : 0.000842
f-2 : 0.001676
f+3 : 0.001146
f-3 : 0.001941
g0 : 0.000035 g : 0.000466
g+1 : 0.000071
g-1 : 0.000028
g+2 : 0.000027
g-2 : 0.000084
g+3 : 0.000065
g-3 : 0.000048
g+4 : 0.000054
g-4 : 0.000053
3 C s : 3.209498 s : 3.209498
pz : 0.958614 p : 2.803539
px : 0.962478
py : 0.882447
dz2 : 0.013787 d : 0.099921
dxz : 0.016173
dyz : 0.022170
dx2y2 : 0.021161
dxy : 0.026629
f0 : 0.000559 f : 0.007866
f+1 : 0.000544
f-1 : 0.001481
f+2 : 0.000977
f-2 : 0.001449
f+3 : 0.001479
f-3 : 0.001376
g0 : 0.000040 g : 0.000468
g+1 : 0.000015
g-1 : 0.000045
g+2 : 0.000075
g-2 : 0.000028
g+3 : 0.000069
g-3 : 0.000068
g+4 : 0.000067
g-4 : 0.000061
4 C s : 3.235979 s : 3.235979
pz : 0.986023 p : 2.937337
px : 0.993128
py : 0.958185
dz2 : 0.008789 d : 0.058668
dxz : 0.008535
dyz : 0.013014
dx2y2 : 0.008874
dxy : 0.019456
f0 : 0.000348 f : 0.005448
f+1 : 0.000432
f-1 : 0.001164
f+2 : 0.000793
f-2 : 0.001026
f+3 : 0.001044
f-3 : 0.000642
g0 : 0.000032 g : 0.000441
g+1 : 0.000019
g-1 : 0.000046
g+2 : 0.000066
g-2 : 0.000026
g+3 : 0.000058
g-3 : 0.000076
g+4 : 0.000068
g-4 : 0.000048
5 C s : 3.242371 s : 3.242371
pz : 0.965555 p : 2.854782
px : 0.941829
py : 0.947398
dz2 : 0.020656 d : 0.123833
dxz : 0.031027
dyz : 0.019075
dx2y2 : 0.025899
dxy : 0.027177
f0 : 0.000855 f : 0.007092
f+1 : 0.001210
f-1 : 0.000617
f+2 : 0.000788
f-2 : 0.001470
f+3 : 0.001071
f-3 : 0.001080
g0 : 0.000028 g : 0.000438
g+1 : 0.000071
g-1 : 0.000031
g+2 : 0.000026
g-2 : 0.000080
g+3 : 0.000066
g-3 : 0.000045
g+4 : 0.000044
g-4 : 0.000047
6 C s : 3.262610 s : 3.262610
pz : 0.936873 p : 2.822499
px : 0.944324
py : 0.941302
dz2 : 0.016272 d : 0.118515
dxz : 0.030474
dyz : 0.024446
dx2y2 : 0.016561
dxy : 0.030762
f0 : 0.001074 f : 0.006957
f+1 : 0.000852
f-1 : 0.000781
f+2 : 0.000862
f-2 : 0.001467
f+3 : 0.000914
f-3 : 0.001006
g0 : 0.000033 g : 0.000435
g+1 : 0.000046
g-1 : 0.000030
g+2 : 0.000028
g-2 : 0.000091
g+3 : 0.000072
g-3 : 0.000060
g+4 : 0.000038
g-4 : 0.000039
7 C s : 3.223518 s : 3.223518
pz : 0.919472 p : 2.827815
px : 0.974279
py : 0.934064
dz2 : 0.019275 d : 0.112326
dxz : 0.032996
dyz : 0.022233
dx2y2 : 0.012429
dxy : 0.025393
f0 : 0.000905 f : 0.006805
f+1 : 0.000943
f-1 : 0.000925
f+2 : 0.001218
f-2 : 0.001359
f+3 : 0.000715
f-3 : 0.000742
g0 : 0.000027 g : 0.000446
g+1 : 0.000041
g-1 : 0.000032
g+2 : 0.000021
g-2 : 0.000104
g+3 : 0.000082
g-3 : 0.000085
g+4 : 0.000032
g-4 : 0.000021
8 C s : 3.197409 s : 3.197409
pz : 0.942977 p : 2.796623
px : 0.904212
py : 0.949434
dz2 : 0.010333 d : 0.105120
dxz : 0.028073
dyz : 0.009050
dx2y2 : 0.021169
dxy : 0.036495
f0 : 0.000900 f : 0.007859
f+1 : 0.000729
f-1 : 0.000723
f+2 : 0.001669
f-2 : 0.000832
f+3 : 0.000957
f-3 : 0.002050
g0 : 0.000029 g : 0.000472
g+1 : 0.000054
g-1 : 0.000015
g+2 : 0.000028
g-2 : 0.000040
g+3 : 0.000101
g-3 : 0.000028
g+4 : 0.000087
g-4 : 0.000089
9 C s : 3.230558 s : 3.230558
pz : 0.991290 p : 2.927650
px : 0.938620
py : 0.997741
dz2 : 0.002655 d : 0.060871
dxz : 0.018825
dyz : 0.005520
dx2y2 : 0.008022
dxy : 0.025850
f0 : 0.000880 f : 0.005424
f+1 : 0.000360
f-1 : 0.000225
f+2 : 0.001132
f-2 : 0.000774
f+3 : 0.000729
f-3 : 0.001324
g0 : 0.000023 g : 0.000439
g+1 : 0.000053
g-1 : 0.000011
g+2 : 0.000027
g-2 : 0.000025
g+3 : 0.000105
g-3 : 0.000018
g+4 : 0.000089
g-4 : 0.000088
10 H s : 0.853776 s : 0.853776
pz : 0.013176 p : 0.044153
px : 0.016746
py : 0.014230
dz2 : 0.000494 d : 0.003789
dxz : 0.000574
dyz : 0.000756
dx2y2 : 0.001284
dxy : 0.000682
f0 : 0.000001 f : 0.000029
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000004
f-2 : 0.000004
f+3 : 0.000002
f-3 : 0.000011
11 H s : 0.859767 s : 0.859767
pz : 0.015318 p : 0.044909
px : 0.017827
py : 0.011765
dz2 : 0.001052 d : 0.003777
dxz : 0.000915
dyz : 0.001087
dx2y2 : 0.000305
dxy : 0.000418
f0 : 0.000011 f : 0.000029
f+1 : 0.000002
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000001
12 H s : 0.855558 s : 0.855558
pz : 0.015928 p : 0.042882
px : 0.015474
py : 0.011481
dz2 : 0.001049 d : 0.003646
dxz : 0.000715
dyz : 0.001111
dx2y2 : 0.000316
dxy : 0.000455
f0 : 0.000011 f : 0.000027
f+1 : 0.000000
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000000
f-3 : 0.000001
13 H s : 0.876947 s : 0.876947
pz : 0.016348 p : 0.051599
px : 0.017776
py : 0.017475
dz2 : 0.001316 d : 0.004730
dxz : 0.001083
dyz : 0.001068
dx2y2 : 0.000485
dxy : 0.000778
f0 : 0.000011 f : 0.000039
f+1 : 0.000006
f-1 : 0.000006
f+2 : 0.000006
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000002
14 H s : 0.857194 s : 0.857194
pz : 0.015426 p : 0.042661
px : 0.015048
py : 0.012187
dz2 : 0.001137 d : 0.003708
dxz : 0.000491
dyz : 0.000789
dx2y2 : 0.000573
dxy : 0.000718
f0 : 0.000007 f : 0.000028
f+1 : 0.000004
f-1 : 0.000003
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000002
f-3 : 0.000002
15 H s : 0.855240 s : 0.855240
pz : 0.016436 p : 0.046391
px : 0.017946
py : 0.012009
dz2 : 0.001167 d : 0.003905
dxz : 0.000627
dyz : 0.000792
dx2y2 : 0.000587
dxy : 0.000731
f0 : 0.000008 f : 0.000029
f+1 : 0.000005
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000005
f+3 : 0.000002
f-3 : 0.000002
16 H s : 0.845402 s : 0.845402
pz : 0.015121 p : 0.043231
px : 0.015110
py : 0.013000
dz2 : 0.000378 d : 0.003770
dxz : 0.000706
dyz : 0.000733
dx2y2 : 0.001365
dxy : 0.000589
f0 : 0.000002 f : 0.000029
f+1 : 0.000003
f-1 : 0.000003
f+2 : 0.000003
f-2 : 0.000005
f+3 : 0.000004
f-3 : 0.000008
17 H s : 0.837344 s : 0.837344
pz : 0.014023 p : 0.040554
px : 0.015624
py : 0.010907
dz2 : 0.000551 d : 0.004148
dxz : 0.000717
dyz : 0.000848
dx2y2 : 0.001164
dxy : 0.000868
f0 : 0.000002 f : 0.000037
f+1 : 0.000004
f-1 : 0.000006
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000011
18 H s : 0.831462 s : 0.831462
pz : 0.010358 p : 0.038954
px : 0.014499
py : 0.014097
dz2 : 0.001083 d : 0.003994
dxz : 0.000928
dyz : 0.000908
dx2y2 : 0.000424
dxy : 0.000651
f0 : 0.000010 f : 0.000036
f+1 : 0.000006
f-1 : 0.000005
f+2 : 0.000007
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000001
19 H s : 0.830266 s : 0.830266
pz : 0.014095 p : 0.040235
px : 0.015430
py : 0.010710
dz2 : 0.000763 d : 0.004094
dxz : 0.000734
dyz : 0.000662
dx2y2 : 0.001159
dxy : 0.000777
f0 : 0.000001 f : 0.000037
f+1 : 0.000005
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000004
f-3 : 0.000009
20 H s : 0.846459 s : 0.846459
pz : 0.012318 p : 0.038658
px : 0.012911
py : 0.013429
dz2 : 0.001242 d : 0.004046
dxz : 0.000530
dyz : 0.000697
dx2y2 : 0.000666
dxy : 0.000911
f0 : 0.000006 f : 0.000037
f+1 : 0.000006
f-1 : 0.000004
f+2 : 0.000007
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000004
21 H s : 0.857850 s : 0.857850
pz : 0.014251 p : 0.038313
px : 0.012927
py : 0.011135
dz2 : 0.000482 d : 0.004192
dxz : 0.000879
dyz : 0.000918
dx2y2 : 0.001410
dxy : 0.000504
f0 : 0.000003 f : 0.000038
f+1 : 0.000004
f-1 : 0.000005
f+2 : 0.000006
f-2 : 0.000007
f+3 : 0.000005
f-3 : 0.000009
22 H s : 0.853062 s : 0.853062
pz : 0.011093 p : 0.043345
px : 0.018512
py : 0.013739
dz2 : 0.001128 d : 0.004246
dxz : 0.000704
dyz : 0.000608
dx2y2 : 0.000931
dxy : 0.000874
f0 : 0.000003 f : 0.000038
f+1 : 0.000007
f-1 : 0.000005
f+2 : 0.000010
f-2 : 0.000004
f+3 : 0.000005
f-3 : 0.000003
23 H s : 0.869419 s : 0.869419
pz : 0.014974 p : 0.044451
px : 0.013886
py : 0.015590
dz2 : 0.000758 d : 0.003740
dxz : 0.000643
dyz : 0.000592
dx2y2 : 0.001073
dxy : 0.000673
f0 : -0.000000 f : 0.000028
f+1 : 0.000005
f-1 : 0.000007
f+2 : 0.000005
f-2 : 0.000002
f+3 : 0.000004
f-3 : 0.000005
24 H s : 0.864860 s : 0.864860
pz : 0.017364 p : 0.044405
px : 0.011219
py : 0.015823
dz2 : 0.000757 d : 0.003745
dxz : 0.000616
dyz : 0.000657
dx2y2 : 0.001097
dxy : 0.000619
f0 : 0.000000 f : 0.000028
f+1 : 0.000006
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000004
f-3 : 0.000004
25 H s : 0.850090 s : 0.850090
pz : 0.017081 p : 0.044316
px : 0.011514
py : 0.015720
dz2 : 0.000819 d : 0.003771
dxz : 0.000571
dyz : 0.000680
dx2y2 : 0.001009
dxy : 0.000691
f0 : 0.000000 f : 0.000028
f+1 : 0.000005
f-1 : 0.000008
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000003
f-3 : 0.000005
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.256059
1 C : 0.084162
2 C : -0.065677
3 C : 0.091522
4 C : 0.251930
5 C : 0.135264
6 C : 0.148088
7 C : 0.119332
8 C : 0.070037
9 C : 0.247059
10 H : -0.109531
11 H : -0.107473
12 H : -0.076167
13 H : -0.055327
14 H : -0.081077
15 H : -0.111021
16 H : -0.108833
17 H : -0.061628
18 H : -0.058419
19 H : -0.065618
20 H : -0.063658
21 H : -0.062262
22 H : -0.067460
23 H : -0.088486
24 H : -0.109154
25 H : -0.111661
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.621737 s : 2.621737
pz : 0.926769 p : 2.754573
px : 0.854436
py : 0.973369
dz2 : 0.080335 d : 0.334828
dxz : 0.038652
dyz : 0.088216
dx2y2 : 0.048133
dxy : 0.079492
f0 : 0.002170 f : 0.031043
f+1 : 0.002207
f-1 : 0.009129
f+2 : 0.004542
f-2 : 0.004413
f+3 : 0.005950
f-3 : 0.002632
g0 : 0.000106 g : 0.001760
g+1 : 0.000137
g-1 : 0.000229
g+2 : 0.000353
g-2 : 0.000044
g+3 : 0.000310
g-3 : 0.000133
g+4 : 0.000238
g-4 : 0.000209
1 C s : 2.607512 s : 2.607512
pz : 0.921614 p : 2.714648
px : 0.825999
py : 0.967034
dz2 : 0.106825 d : 0.543127
dxz : 0.076857
dyz : 0.120344
dx2y2 : 0.115635
dxy : 0.123466
f0 : 0.003149 f : 0.048098
f+1 : 0.003891
f-1 : 0.012469
f+2 : 0.006089
f-2 : 0.007206
f+3 : 0.008014
f-3 : 0.007279
g0 : 0.000187 g : 0.002453
g+1 : 0.000164
g-1 : 0.000238
g+2 : 0.000388
g-2 : 0.000167
g+3 : 0.000365
g-3 : 0.000213
g+4 : 0.000398
g-4 : 0.000334
2 C s : 2.540152 s : 2.540152
pz : 0.918083 p : 2.753915
px : 0.916882
py : 0.918951
dz2 : 0.128643 d : 0.701320
dxz : 0.150585
dyz : 0.118763
dx2y2 : 0.130968
dxy : 0.172362
f0 : 0.008269 f : 0.068227
f+1 : 0.009244
f-1 : 0.008531
f+2 : 0.007792
f-2 : 0.011112
f+3 : 0.009809
f-3 : 0.013470
g0 : 0.000177 g : 0.002063
g+1 : 0.000246
g-1 : 0.000155
g+2 : 0.000130
g-2 : 0.000264
g+3 : 0.000276
g-3 : 0.000222
g+4 : 0.000263
g-4 : 0.000330
3 C s : 2.610220 s : 2.610220
pz : 0.877312 p : 2.715378
px : 0.858785
py : 0.979281
dz2 : 0.066791 d : 0.533663
dxz : 0.079744
dyz : 0.120333
dx2y2 : 0.126561
dxy : 0.140234
f0 : 0.003489 f : 0.046750
f+1 : 0.002631
f-1 : 0.009407
f+2 : 0.005640
f-2 : 0.007521
f+3 : 0.010075
f-3 : 0.007987
g0 : 0.000267 g : 0.002466
g+1 : 0.000144
g-1 : 0.000244
g+2 : 0.000337
g-2 : 0.000103
g+3 : 0.000368
g-3 : 0.000249
g+4 : 0.000344
g-4 : 0.000410
4 C s : 2.619417 s : 2.619417
pz : 0.889749 p : 2.758406
px : 0.886708
py : 0.981949
dz2 : 0.048895 d : 0.337334
dxz : 0.041694
dyz : 0.084069
dx2y2 : 0.057974
dxy : 0.104701
f0 : 0.001929 f : 0.031148
f+1 : 0.001618
f-1 : 0.007359
f+2 : 0.004433
f-2 : 0.004521
f+3 : 0.007468
f-3 : 0.003820
g0 : 0.000188 g : 0.001764
g+1 : 0.000101
g-1 : 0.000193
g+2 : 0.000316
g-2 : 0.000037
g+3 : 0.000292
g-3 : 0.000199
g+4 : 0.000211
g-4 : 0.000227
5 C s : 2.532044 s : 2.532044
pz : 0.909517 p : 2.727144
px : 0.905009
py : 0.912618
dz2 : 0.099924 d : 0.552387
dxz : 0.128624
dyz : 0.089662
dx2y2 : 0.095502
dxy : 0.138674
f0 : 0.006673 f : 0.051763
f+1 : 0.007860
f-1 : 0.005762
f+2 : 0.006830
f-2 : 0.008371
f+3 : 0.008096
f-3 : 0.008171
g0 : 0.000085 g : 0.001397
g+1 : 0.000218
g-1 : 0.000121
g+2 : 0.000107
g-2 : 0.000156
g+3 : 0.000207
g-3 : 0.000161
g+4 : 0.000128
g-4 : 0.000214
6 C s : 2.539205 s : 2.539205
pz : 0.896650 p : 2.712685
px : 0.911716
py : 0.904319
dz2 : 0.079881 d : 0.547750
dxz : 0.137424
dyz : 0.115826
dx2y2 : 0.082580
dxy : 0.132039
f0 : 0.008099 f : 0.050910
f+1 : 0.006422
f-1 : 0.006170
f+2 : 0.007064
f-2 : 0.008592
f+3 : 0.006807
f-3 : 0.007755
g0 : 0.000138 g : 0.001362
g+1 : 0.000147
g-1 : 0.000151
g+2 : 0.000164
g-2 : 0.000151
g+3 : 0.000169
g-3 : 0.000130
g+4 : 0.000119
g-4 : 0.000194
7 C s : 2.540148 s : 2.540148
pz : 0.903455 p : 2.739282
px : 0.922513
py : 0.913314
dz2 : 0.092631 d : 0.547487
dxz : 0.134762
dyz : 0.124529
dx2y2 : 0.062457
dxy : 0.133108
f0 : 0.007763 f : 0.052329
f+1 : 0.007079
f-1 : 0.007524
f+2 : 0.008519
f-2 : 0.007971
f+3 : 0.006644
f-3 : 0.006829
g0 : 0.000143 g : 0.001422
g+1 : 0.000173
g-1 : 0.000149
g+2 : 0.000174
g-2 : 0.000182
g+3 : 0.000157
g-3 : 0.000211
g+4 : 0.000113
g-4 : 0.000120
8 C s : 2.612353 s : 2.612353
pz : 0.830822 p : 2.727836
px : 1.024283
py : 0.872731
dz2 : 0.053384 d : 0.539581
dxz : 0.135441
dyz : 0.058416
dx2y2 : 0.118431
dxy : 0.173909
f0 : 0.005076 f : 0.047751
f+1 : 0.004908
f-1 : 0.003914
f+2 : 0.008932
f-2 : 0.004256
f+3 : 0.006471
f-3 : 0.014194
g0 : 0.000234 g : 0.002442
g+1 : 0.000347
g-1 : 0.000090
g+2 : 0.000113
g-2 : 0.000352
g+3 : 0.000393
g-3 : 0.000173
g+4 : 0.000297
g-4 : 0.000443
9 C s : 2.625266 s : 2.625266
pz : 0.851235 p : 2.757893
px : 1.006208
py : 0.900450
dz2 : 0.019689 d : 0.336994
dxz : 0.092579
dyz : 0.023173
dx2y2 : 0.069122
dxy : 0.132431
f0 : 0.004448 f : 0.031026
f+1 : 0.002515
f-1 : 0.000856
f+2 : 0.005398
f-2 : 0.002678
f+3 : 0.005075
f-3 : 0.010057
g0 : 0.000150 g : 0.001762
g+1 : 0.000323
g-1 : 0.000031
g+2 : 0.000086
g-2 : 0.000215
g+3 : 0.000314
g-3 : 0.000029
g+4 : 0.000218
g-4 : 0.000396
10 H s : 0.812784 s : 0.812784
pz : 0.068062 p : 0.237333
px : 0.083690
py : 0.085581
dz2 : 0.008456 d : 0.057825
dxz : 0.008174
dyz : 0.011301
dx2y2 : 0.017396
dxy : 0.012499
f0 : 0.000111 f : 0.001590
f+1 : 0.000155
f-1 : 0.000247
f+2 : 0.000149
f-2 : 0.000268
f+3 : 0.000257
f-3 : 0.000403
11 H s : 0.807473 s : 0.807473
pz : 0.104668 p : 0.240057
px : 0.077723
py : 0.057666
dz2 : 0.017650 d : 0.058359
dxz : 0.014443
dyz : 0.016576
dx2y2 : 0.004357
dxy : 0.005333
f0 : 0.000448 f : 0.001584
f+1 : 0.000285
f-1 : 0.000301
f+2 : 0.000223
f-2 : 0.000264
f+3 : 0.000030
f-3 : 0.000033
12 H s : 0.787867 s : 0.787867
pz : 0.103385 p : 0.227453
px : 0.071444
py : 0.052625
dz2 : 0.017481 d : 0.059236
dxz : 0.015395
dyz : 0.016193
dx2y2 : 0.004583
dxy : 0.005584
f0 : 0.000433 f : 0.001611
f+1 : 0.000310
f-1 : 0.000288
f+2 : 0.000234
f-2 : 0.000276
f+3 : 0.000032
f-3 : 0.000037
13 H s : 0.751287 s : 0.751287
pz : 0.100451 p : 0.237548
px : 0.071087
py : 0.066010
dz2 : 0.019637 d : 0.064794
dxz : 0.016572
dyz : 0.015728
dx2y2 : 0.004993
dxy : 0.007864
f0 : 0.000448 f : 0.001698
f+1 : 0.000335
f-1 : 0.000278
f+2 : 0.000254
f-2 : 0.000291
f+3 : 0.000047
f-3 : 0.000045
14 H s : 0.791085 s : 0.791085
pz : 0.089368 p : 0.228975
px : 0.084744
py : 0.054863
dz2 : 0.015547 d : 0.059400
dxz : 0.013323
dyz : 0.011704
dx2y2 : 0.008880
dxy : 0.009945
f0 : 0.000266 f : 0.001617
f+1 : 0.000336
f-1 : 0.000137
f+2 : 0.000311
f-2 : 0.000333
f+3 : 0.000120
f-3 : 0.000114
15 H s : 0.802851 s : 0.802851
pz : 0.094859 p : 0.247958
px : 0.089904
py : 0.063195
dz2 : 0.016006 d : 0.058619
dxz : 0.012139
dyz : 0.012274
dx2y2 : 0.008579
dxy : 0.009622
f0 : 0.000277 f : 0.001593
f+1 : 0.000304
f-1 : 0.000166
f+2 : 0.000308
f-2 : 0.000317
f+3 : 0.000119
f-3 : 0.000101
16 H s : 0.811203 s : 0.811203
pz : 0.068623 p : 0.237956
px : 0.088437
py : 0.080897
dz2 : 0.007046 d : 0.058076
dxz : 0.009760
dyz : 0.010057
dx2y2 : 0.018751
dxy : 0.012463
f0 : 0.000131 f : 0.001598
f+1 : 0.000159
f-1 : 0.000182
f+2 : 0.000123
f-2 : 0.000293
f+3 : 0.000335
f-3 : 0.000375
17 H s : 0.762265 s : 0.762265
pz : 0.068355 p : 0.235096
px : 0.072685
py : 0.094055
dz2 : 0.008576 d : 0.062608
dxz : 0.008674
dyz : 0.012786
dx2y2 : 0.017961
dxy : 0.014611
f0 : 0.000115 f : 0.001659
f+1 : 0.000142
f-1 : 0.000257
f+2 : 0.000164
f-2 : 0.000275
f+3 : 0.000254
f-3 : 0.000453
18 H s : 0.762637 s : 0.762637
pz : 0.096158 p : 0.231570
px : 0.069459
py : 0.065953
dz2 : 0.018722 d : 0.062552
dxz : 0.015379
dyz : 0.015725
dx2y2 : 0.005088
dxy : 0.007638
f0 : 0.000419 f : 0.001661
f+1 : 0.000298
f-1 : 0.000291
f+2 : 0.000261
f-2 : 0.000299
f+3 : 0.000047
f-3 : 0.000046
19 H s : 0.766409 s : 0.766409
pz : 0.070100 p : 0.235328
px : 0.076610
py : 0.088618
dz2 : 0.009856 d : 0.062228
dxz : 0.009437
dyz : 0.013210
dx2y2 : 0.016314
dxy : 0.013411
f0 : 0.000095 f : 0.001653
f+1 : 0.000173
f-1 : 0.000283
f+2 : 0.000250
f-2 : 0.000280
f+3 : 0.000210
f-3 : 0.000361
20 H s : 0.770437 s : 0.770437
pz : 0.083091 p : 0.229435
px : 0.079865
py : 0.066480
dz2 : 0.017357 d : 0.062129
dxz : 0.013022
dyz : 0.010690
dx2y2 : 0.009386
dxy : 0.011674
f0 : 0.000233 f : 0.001656
f+1 : 0.000366
f-1 : 0.000176
f+2 : 0.000321
f-2 : 0.000291
f+3 : 0.000142
f-3 : 0.000128
21 H s : 0.769165 s : 0.769165
pz : 0.065564 p : 0.229064
px : 0.077772
py : 0.085728
dz2 : 0.007713 d : 0.062368
dxz : 0.010530
dyz : 0.012137
dx2y2 : 0.019019
dxy : 0.012970
f0 : 0.000121 f : 0.001666
f+1 : 0.000159
f-1 : 0.000206
f+2 : 0.000213
f-2 : 0.000287
f+3 : 0.000307
f-3 : 0.000373
22 H s : 0.764037 s : 0.764037
pz : 0.080020 p : 0.239602
px : 0.085673
py : 0.073910
dz2 : 0.014853 d : 0.062179
dxz : 0.012088
dyz : 0.011304
dx2y2 : 0.011722
dxy : 0.012213
f0 : 0.000142 f : 0.001642
f+1 : 0.000301
f-1 : 0.000228
f+2 : 0.000347
f-2 : 0.000271
f+3 : 0.000204
f-3 : 0.000150
23 H s : 0.793023 s : 0.793023
pz : 0.075879 p : 0.234586
px : 0.071395
py : 0.087312
dz2 : 0.010673 d : 0.059268
dxz : 0.009453
dyz : 0.011677
dx2y2 : 0.015421
dxy : 0.012043
f0 : 0.000085 f : 0.001609
f+1 : 0.000185
f-1 : 0.000274
f+2 : 0.000308
f-2 : 0.000244
f+3 : 0.000213
f-3 : 0.000300
24 H s : 0.810862 s : 0.810862
pz : 0.079145 p : 0.238551
px : 0.070595
py : 0.088811
dz2 : 0.010682 d : 0.058158
dxz : 0.009534
dyz : 0.010364
dx2y2 : 0.015770
dxy : 0.011809
f0 : 0.000079 f : 0.001582
f+1 : 0.000210
f-1 : 0.000247
f+2 : 0.000281
f-2 : 0.000237
f+3 : 0.000232
f-3 : 0.000296
25 H s : 0.814418 s : 0.814418
pz : 0.080742 p : 0.237882
px : 0.065428
py : 0.091711
dz2 : 0.011235 d : 0.057772
dxz : 0.008851
dyz : 0.011171
dx2y2 : 0.014408
dxy : 0.012107
f0 : 0.000083 f : 0.001589
f+1 : 0.000170
f-1 : 0.000301
f+2 : 0.000290
f-2 : 0.000248
f+3 : 0.000201
f-3 : 0.000295
*****************************
* 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 6.2367 6.0000 -0.2367 3.9050 3.9050 -0.0000
1 C 6.1249 6.0000 -0.1249 3.9040 3.9040 0.0000
2 C 5.9388 6.0000 0.0612 3.8507 3.8507 -0.0000
3 C 6.1213 6.0000 -0.1213 3.9150 3.9150 0.0000
4 C 6.2379 6.0000 -0.2379 3.9152 3.9152 0.0000
5 C 6.2285 6.0000 -0.2285 3.8326 3.8326 -0.0000
6 C 6.2110 6.0000 -0.2110 3.7771 3.7771 0.0000
7 C 6.1709 6.0000 -0.1709 3.9211 3.9211 0.0000
8 C 6.1075 6.0000 -0.1075 3.9115 3.9115 -0.0000
9 C 6.2249 6.0000 -0.2249 3.9206 3.9206 0.0000
10 H 0.9017 1.0000 0.0983 1.0280 1.0280 0.0000
11 H 0.9085 1.0000 0.0915 1.0374 1.0374 -0.0000
12 H 0.9021 1.0000 0.0979 1.0335 1.0335 0.0000
13 H 0.9333 1.0000 0.0667 1.0441 1.0441 -0.0000
14 H 0.9036 1.0000 0.0964 1.0350 1.0350 0.0000
15 H 0.9056 1.0000 0.0944 1.0380 1.0380 0.0000
16 H 0.8924 1.0000 0.1076 1.0210 1.0210 -0.0000
17 H 0.8821 1.0000 0.1179 1.0102 1.0102 -0.0000
18 H 0.8744 1.0000 0.1256 1.0065 1.0065 -0.0000
19 H 0.8746 1.0000 0.1254 1.0011 1.0011 -0.0000
20 H 0.8892 1.0000 0.1108 1.0144 1.0144 0.0000
21 H 0.9004 1.0000 0.0996 1.0095 1.0095 0.0000
22 H 0.9007 1.0000 0.0993 1.0090 1.0090 0.0000
23 H 0.9176 1.0000 0.0824 1.0354 1.0354 -0.0000
24 H 0.9130 1.0000 0.0870 1.0447 1.0447 0.0000
25 H 0.8982 1.0000 0.1018 1.0249 1.0249 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8456 B( 0-C , 10-H ) : 0.9929 B( 0-C , 11-H ) : 0.9933
B( 1-C , 2-C ) : 0.9590 B( 1-C , 12-H ) : 0.9860 B( 2-C , 3-C ) : 0.9885
B( 2-C , 5-C ) : 0.9093 B( 2-C , 13-H ) : 0.9506 B( 3-C , 4-C ) : 1.8557
B( 3-C , 14-H ) : 0.9855 B( 4-C , 15-H ) : 0.9870 B( 4-C , 16-H ) : 0.9838
B( 5-C , 6-C ) : 0.9181 B( 5-C , 17-H ) : 0.9665 B( 5-C , 18-H ) : 0.9700
B( 6-C , 7-C ) : 0.9347 B( 6-C , 19-H ) : 0.9739 B( 6-C , 20-H ) : 0.9704
B( 7-C , 8-C ) : 1.0076 B( 7-C , 21-H ) : 0.9678 B( 7-C , 22-H ) : 0.9568
B( 8-C , 9-C ) : 1.8569 B( 8-C , 23-H ) : 0.9890 B( 9-C , 24-H ) : 0.9937
B( 9-C , 25-H ) : 0.9892
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 4 sec
Total time .... 124.599 sec
Sum of individual times .... 118.406 sec ( 95.0%)
SCF preparation .... 0.731 sec ( 0.6%)
Fock matrix formation .... 103.753 sec ( 83.3%)
Startup .... 0.376 sec ( 0.4% of F)
Split-RI-J .... 86.250 sec ( 83.1% of F)
XC integration .... 21.223 sec ( 20.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.552 sec ( 12.0% of XC)
Density eval. .... 7.344 sec ( 34.6% of XC)
XC-Functional eval. .... 0.086 sec ( 0.4% of XC)
XC-Potential eval. .... 8.307 sec ( 39.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.326 sec ( 1.1%)
Total Energy calculation .... 0.574 sec ( 0.5%)
Population analysis .... 0.588 sec ( 0.5%)
Orbital Transformation .... 1.220 sec ( 1.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 5.248 sec ( 4.2%)
SOSCF solution .... 4.966 sec ( 4.0%)
Finished LeanSCF after 124.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 229.8 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 ... ( -0.1362, -0.0392, 0.1883)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 7.9 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 6.9 sec)
Property integrals calculated in 15.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 239.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -390.247459615845
------------------------- --------------------
************************************************************
* 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 ... -0.136173 -0.039234 0.188270
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 78 perturbations)
Nucleus-orbit perturbations ... YES ( 39 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 91 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 39
Total number of triplet perturbations ... 91
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1538
Dimension of the CPSCF-problem ... 57000
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 39
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.1349e-17 ( 3.9 sec 39/ 39 done)
CP-SCF equations solved in 3.9 sec
Response densities calculated in 2.5 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1538
Dimension of the CPSCF-problem ... 57000
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 91
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.8414e-01 ( 51.2 sec 0/ 91 done)
ITERATION 1: ||err||_max = 8.2762e-02 ( 54.6 sec 0/ 91 done)
ITERATION 2: ||err||_max = 2.2439e-02 ( 50.3 sec 0/ 91 done)
ITERATION 3: ||err||_max = 2.0844e-03 ( 52.2 sec 0/ 91 done)
ITERATION 4: ||err||_max = 2.7508e-04 ( 69.7 sec 79/ 91 done)
ITERATION 5: ||err||_max = 2.6015e-05 ( 8.2 sec 91/ 91 done)
CP-SCF equations solved in 286.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 3499.9 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 ... -0.136173 -0.039234 0.188270
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, 82 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 : -390.2474596158451163 Eh
Basis : AO
X Y Z
Electronic contribution: -1.985405195 -0.471774591 -0.801137543
Nuclear contribution : 1.918752499 0.552825192 0.904768192
-----------------------------------------
Total Dipole Moment : -0.066652696 0.081050601 0.103630650
-----------------------------------------
Magnitude (a.u.) : 0.147482519
Magnitude (Debye) : 0.374870771
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.057249 0.024550 0.019888
Rotational constants in MHz : 1716.290174 735.994589 596.213126
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.056108 0.096121 0.096767
x,y,z [Debye]: 0.142615 0.244319 0.245962
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 82
----
Number of nuclear pairs to calculate DSO terms: 82
Number of nuclear pairs to calculate PSO terms: 82
Number of nuclear pairs to calculate FC terms: 82
Number of nuclear pairs to calculate SD terms: 82
Number of nuclear pairs to calculate SD/FC terms: 82
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 1.0 sec)
Processing PSO nuclear pairs ... done ( 3.8 sec)
Processing SD/FC nuclear pairs ... done ( 8.8 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8793
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9241 -4.5533 -3.9662
0.0309 -7.1792 0.5568
-7.6240 7.9828 -0.5357
Paramagnetic contribution to J (Hz):
2.1296 3.3529 2.6053
-0.6079 7.1829 -0.5951
5.7691 -7.0105 1.5311
Fermi-contact contribution to J (Hz):
2.8197 0.0000 0.0000
0.0000 2.8197 0.0000
0.0000 0.0000 2.8197
Spin-dipolar contribution to J (Hz):
0.0796 -0.7152 0.1455
0.2793 0.5719 -1.0290
-0.6203 0.5682 0.3878
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.6685 1.5587 1.8166
1.5587 -1.3073 1.2870
1.8166 1.2870 -0.3609
Total spin-spin coupling tensor J (Hz):
4.7732 -0.3568 0.6013
1.2610 2.0880 0.2196
-0.6586 2.8275 3.8421
Diagonalized JT*J matrix:
J[10,11](DSO) -8.268 -6.448 5.077 iso= -3.213
J[10,11](PSO) 8.284 5.263 -2.704 iso= 3.615
J[10,11](FC) 2.820 2.820 2.820 iso= 2.820
J[10,11](SD) 0.718 -0.166 0.488 iso= 0.346
J[10,11](SD/FC) -2.163 3.500 -1.337 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 1.391 4.969 4.344 iso= 3.568
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4660
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3251 1.9817 -0.3108
-1.6275 1.9862 -0.0647
2.4481 -5.6816 -0.9460
Paramagnetic contribution to J (Hz):
1.5865 -2.0770 0.7919
1.8184 -1.5215 -0.9603
-2.1759 5.1123 0.4824
Fermi-contact contribution to J (Hz):
10.3657 0.0000 0.0000
0.0000 10.3657 0.0000
0.0000 0.0000 10.3657
Spin-dipolar contribution to J (Hz):
-0.1119 0.1631 -0.2123
-0.2637 0.0741 0.2510
0.1219 -0.4472 -0.0258
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1513 0.0314 -0.0761
0.0314 -0.2252 0.2679
-0.0761 0.2679 0.0739
Total spin-spin coupling tensor J (Hz):
9.6665 0.0992 0.1926
-0.0414 10.6794 -0.5062
0.3181 -0.7487 9.9503
Diagonalized JT*J matrix:
J[10,12](DSO) -3.538 -1.512 3.765 iso= -0.428
J[10,12](PSO) 2.344 1.033 -2.829 iso= 0.182
J[10,12](FC) 10.366 10.366 10.366 iso= 10.366
J[10,12](SD) -0.034 -0.166 0.136 iso= -0.021
J[10,12](SD/FC) 0.249 0.140 -0.389 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 9.386 9.862 11.048 iso= 10.099
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7217
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1927 -2.2148 -0.5844
-1.2542 -0.8748 0.6437
-1.5102 2.4017 -2.0638
Paramagnetic contribution to J (Hz):
1.1147 2.0469 0.6216
1.1080 0.9656 -0.6135
1.5140 -2.3166 1.8390
Fermi-contact contribution to J (Hz):
0.0551 0.0000 0.0000
0.0000 0.0551 0.0000
0.0000 0.0000 0.0551
Spin-dipolar contribution to J (Hz):
0.0046 0.0447 -0.0255
-0.0297 0.0136 0.0490
0.0315 -0.0754 0.0116
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0838 0.2295 0.2173
0.2295 -0.1075 -0.0093
0.2173 -0.0093 0.0237
Total spin-spin coupling tensor J (Hz):
0.0655 0.1063 0.2290
0.0536 0.0521 0.0699
0.2526 0.0003 -0.1344
Diagonalized JT*J matrix:
J[10,13](DSO) -1.610 -2.607 0.086 iso= -1.377
J[10,13](PSO) 1.671 2.463 -0.215 iso= 1.306
J[10,13](FC) 0.055 0.055 0.055 iso= 0.055
J[10,13](SD) 0.020 0.010 0.001 iso= 0.010
J[10,13](SD/FC) -0.126 0.331 -0.205 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.010 0.252 -0.279 iso= -0.006
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2762
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4892 1.2532 0.1773
-0.9435 0.5572 0.4763
-0.5197 1.6511 -0.7957
Paramagnetic contribution to J (Hz):
1.4138 -1.2336 -0.1776
0.9324 -0.4251 -0.4039
0.5023 -1.5988 0.7240
Fermi-contact contribution to J (Hz):
0.0817 0.0000 0.0000
0.0000 0.0817 0.0000
0.0000 0.0000 0.0817
Spin-dipolar contribution to J (Hz):
-0.0118 0.0082 -0.0011
0.0299 0.0289 -0.0050
0.0030 -0.0283 0.0335
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0070 -0.0338 -0.0037
-0.0338 -0.0802 0.0532
-0.0037 0.0532 0.0732
Total spin-spin coupling tensor J (Hz):
0.0015 -0.0059 -0.0051
-0.0149 0.1625 0.1206
-0.0180 0.0772 0.1167
Diagonalized JT*J matrix:
J[10,14](DSO) -1.554 -1.144 0.970 iso= -0.576
J[10,14](PSO) 1.474 1.110 -0.871 iso= 0.571
J[10,14](FC) 0.082 0.082 0.082 iso= 0.082
J[10,14](SD) -0.011 0.050 0.011 iso= 0.017
J[10,14](SD/FC) 0.010 -0.059 0.049 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.001 0.039 0.241 iso= 0.094
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7698
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2768 -0.4626 -0.1703
-1.0612 0.1210 -0.0142
1.1168 -1.7778 -1.2161
Paramagnetic contribution to J (Hz):
1.2582 0.3911 0.2052
0.9753 -0.0599 -0.0446
-1.0892 1.7262 1.1720
Fermi-contact contribution to J (Hz):
0.0359 0.0000 0.0000
0.0000 0.0359 0.0000
0.0000 0.0000 0.0359
Spin-dipolar contribution to J (Hz):
0.0055 -0.0003 0.0103
0.0115 -0.0205 0.0025
-0.0208 0.0182 -0.0362
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0017 0.0284 -0.0053
0.0284 0.0165 0.0153
-0.0053 0.0153 -0.0147
Total spin-spin coupling tensor J (Hz):
0.0210 -0.0434 0.0400
-0.0460 0.0929 -0.0410
0.0016 -0.0180 -0.0591
Diagonalized JT*J matrix:
J[10,18](DSO) -1.621 -1.670 0.920 iso= -0.791
J[10,18](PSO) 1.556 1.607 -0.793 iso= 0.790
J[10,18](FC) 0.036 0.036 0.036 iso= 0.036
J[10,18](SD) 0.005 -0.023 -0.033 iso= -0.017
J[10,18](SD/FC) 0.022 0.003 -0.025 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,18](Total) -0.002 -0.047 0.104 iso= 0.018
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8398
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7808 -1.3450 -0.2688
0.4408 -0.2995 0.3582
1.4834 -1.4896 0.0575
Paramagnetic contribution to J (Hz):
-0.6746 1.2255 0.3656
-0.5559 0.2383 -0.4066
-1.3561 1.4261 -0.0941
Fermi-contact contribution to J (Hz):
-0.0100 0.0000 0.0000
0.0000 -0.0100 0.0000
0.0000 0.0000 -0.0100
Spin-dipolar contribution to J (Hz):
0.0129 0.0096 -0.0015
0.0043 0.0188 -0.0299
0.0085 -0.0400 0.0395
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0851 -0.0278 0.0148
-0.0278 -0.0138 -0.0052
0.0148 -0.0052 -0.0712
Total spin-spin coupling tensor J (Hz):
0.1941 -0.1377 0.1101
-0.1386 -0.0662 -0.0835
0.1506 -0.1087 -0.0783
Diagonalized JT*J matrix:
J[10,19](DSO) -0.113 -0.597 1.249 iso= 0.180
J[10,19](PSO) 0.006 0.499 -1.035 iso= -0.177
J[10,19](FC) -0.010 -0.010 -0.010 iso= -0.010
J[10,19](SD) 0.054 -0.002 0.019 iso= 0.024
J[10,19](SD/FC) -0.034 -0.051 0.085 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) -0.097 -0.161 0.308 iso= 0.017
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0093
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6852 -1.6172 -0.5218
0.4110 -0.6190 0.1347
-0.9419 0.6404 -0.3205
Paramagnetic contribution to J (Hz):
-0.5241 1.5131 0.4957
-0.4860 0.5398 -0.1211
0.9018 -0.6094 0.2174
Fermi-contact contribution to J (Hz):
0.0117 0.0000 0.0000
0.0000 0.0117 0.0000
0.0000 0.0000 0.0117
Spin-dipolar contribution to J (Hz):
-0.0338 0.0129 -0.0059
0.0004 -0.0216 0.0116
0.0311 0.0121 -0.0211
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1025 -0.0185 -0.0804
-0.0185 0.0524 0.0265
-0.0804 0.0265 0.0501
Total spin-spin coupling tensor J (Hz):
0.0365 -0.1097 -0.1124
-0.0931 -0.0368 0.0517
-0.0893 0.0696 -0.0623
Diagonalized JT*J matrix:
J[10,22](DSO) -0.620 -0.610 0.976 iso= -0.085
J[10,22](PSO) 0.538 0.591 -0.896 iso= 0.078
J[10,22](FC) 0.012 0.012 0.012 iso= 0.012
J[10,22](SD) -0.030 -0.018 -0.029 iso= -0.025
J[10,22](SD/FC) 0.004 -0.090 0.086 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,22](Total) -0.096 -0.115 0.149 iso= -0.021
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1140
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.5365 1.6547 -2.3202
1.1193 -4.5191 -2.1910
-1.8074 -2.8854 0.2410
Paramagnetic contribution to J (Hz):
3.9996 -1.4905 2.5612
-1.0183 4.4408 1.8519
2.1071 2.4543 -0.6742
Fermi-contact contribution to J (Hz):
17.8810 0.0000 0.0000
0.0000 17.8810 0.0000
0.0000 0.0000 17.8810
Spin-dipolar contribution to J (Hz):
0.1136 -0.1905 -0.1182
-0.1799 0.3805 -0.0366
-0.1148 -0.0288 0.1728
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4195 0.4599 -0.3599
0.4599 -1.1028 0.4615
-0.3599 0.4615 0.6833
Total spin-spin coupling tensor J (Hz):
17.8772 0.4336 -0.2370
0.3810 17.0803 0.0858
-0.1749 0.0016 18.3039
Diagonalized JT*J matrix:
J[11,12](DSO) -5.243 -5.071 1.500 iso= -2.938
J[11,12](PSO) 5.071 4.768 -2.073 iso= 2.589
J[11,12](FC) 17.881 17.881 17.881 iso= 17.881
J[11,12](SD) 0.469 -0.045 0.244 iso= 0.222
J[11,12](SD/FC) -1.279 0.431 0.848 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 16.899 17.964 18.399 iso= 17.754
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4273
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.7527 -2.2866 1.8811
0.4898 3.6093 -2.2336
-0.5240 2.6156 0.6908
Paramagnetic contribution to J (Hz):
-1.9931 1.8420 -1.7551
-0.9429 -2.9773 2.1278
0.6441 -2.7095 -1.1912
Fermi-contact contribution to J (Hz):
-0.5323 0.0000 0.0000
0.0000 -0.5323 0.0000
0.0000 0.0000 -0.5323
Spin-dipolar contribution to J (Hz):
0.0357 -0.0142 -0.0631
-0.0728 0.1195 0.0230
-0.0171 -0.0889 0.0801
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1109 -0.3602 0.2388
-0.3602 0.6279 -0.0678
0.2388 -0.0678 -0.5171
Total spin-spin coupling tensor J (Hz):
-0.8479 -0.8190 0.3017
-0.8861 0.8472 -0.1506
0.3419 -0.2506 -1.4698
Diagonalized JT*J matrix:
J[11,13](DSO) 1.827 3.767 0.458 iso= 2.018
J[11,13](PSO) -2.213 -2.972 -0.977 iso= -2.054
J[11,13](FC) -0.532 -0.532 -0.532 iso= -0.532
J[11,13](SD) -0.010 0.142 0.103 iso= 0.078
J[11,13](SD/FC) -0.157 0.757 -0.600 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) -1.086 1.163 -1.548 iso= -0.490
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6304
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2595 1.7217 -0.8166
0.7113 1.0719 -1.5820
0.2739 1.5422 -0.6800
Paramagnetic contribution to J (Hz):
-0.3418 -1.5971 0.8187
-0.5873 -0.8519 1.5732
-0.3076 -1.5546 0.5330
Fermi-contact contribution to J (Hz):
0.0427 0.0000 0.0000
0.0000 0.0427 0.0000
0.0000 0.0000 0.0427
Spin-dipolar contribution to J (Hz):
-0.0029 -0.0100 0.0181
0.0062 0.0497 -0.0193
0.0348 0.0131 0.0204
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0479 0.1124 0.0040
0.1124 -0.0343 0.0193
0.0040 0.0193 -0.0136
Total spin-spin coupling tensor J (Hz):
0.0053 0.2271 0.0243
0.2427 0.2782 -0.0089
0.0052 0.0199 -0.0975
Diagonalized JT*J matrix:
J[11,14](DSO) -0.812 -0.471 1.935 iso= 0.217
J[11,14](PSO) 0.664 0.362 -1.686 iso= -0.220
J[11,14](FC) 0.043 0.043 0.043 iso= 0.043
J[11,14](SD) 0.035 -0.001 0.034 iso= 0.022
J[11,14](SD/FC) -0.024 -0.064 0.088 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) -0.095 -0.132 0.413 iso= 0.062
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6895
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4447 -1.2672 1.0724
-0.5946 0.2390 -1.6659
-0.0904 -0.1912 -1.1837
Paramagnetic contribution to J (Hz):
1.4047 1.2008 -1.0459
0.5133 -0.1810 1.5986
0.1402 0.1198 1.1600
Fermi-contact contribution to J (Hz):
-0.1458 0.0000 0.0000
0.0000 -0.1458 0.0000
0.0000 0.0000 -0.1458
Spin-dipolar contribution to J (Hz):
-0.0134 -0.0058 0.0113
0.0120 -0.0180 -0.0202
-0.0037 0.0278 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0088 -0.0213 0.0248
-0.0213 0.0401 0.0542
0.0248 0.0542 -0.0489
Total spin-spin coupling tensor J (Hz):
-0.1905 -0.0937 0.0626
-0.0906 -0.0658 -0.0333
0.0709 0.0106 -0.2239
Diagonalized JT*J matrix:
J[11,17](DSO) 0.862 -1.604 -1.648 iso= -0.796
J[11,17](PSO) -0.746 1.544 1.586 iso= 0.795
J[11,17](FC) -0.146 -0.146 -0.146 iso= -0.146
J[11,17](SD) -0.020 -0.003 -0.014 iso= -0.012
J[11,17](SD/FC) 0.040 0.026 -0.066 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) -0.010 -0.182 -0.288 iso= -0.160
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6108
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3936 -0.0766 0.2113
-0.0432 -0.8832 -1.4971
0.2798 -1.8097 -0.0546
Paramagnetic contribution to J (Hz):
2.3242 0.0352 -0.1790
0.0035 0.9140 1.3886
-0.2546 1.7033 0.0885
Fermi-contact contribution to J (Hz):
0.0694 0.0000 0.0000
0.0000 0.0694 0.0000
0.0000 0.0000 0.0694
Spin-dipolar contribution to J (Hz):
-0.0106 0.0152 -0.0354
0.0089 -0.0208 0.0310
0.0150 -0.0045 0.0035
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0207 0.1278 -0.0410
0.1278 -0.0793 -0.0016
-0.0410 -0.0016 0.1000
Total spin-spin coupling tensor J (Hz):
-0.0313 0.1016 -0.0441
0.0971 0.0000 -0.0791
-0.0008 -0.1124 0.2069
Diagonalized JT*J matrix:
J[11,18](DSO) -2.153 -2.318 1.140 iso= -1.110
J[11,18](PSO) 2.068 2.277 -1.018 iso= 1.109
J[11,18](FC) 0.069 0.069 0.069 iso= 0.069
J[11,18](SD) -0.000 -0.015 -0.013 iso= -0.009
J[11,18](SD/FC) 0.055 -0.121 0.067 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) 0.039 -0.108 0.245 iso= 0.059
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7140
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9768 -0.4853 1.1508
0.7761 -0.8068 0.5297
0.4754 -1.1309 2.0946
Paramagnetic contribution to J (Hz):
0.9621 0.4152 -1.0039
-0.8267 0.7007 -0.5994
-0.3077 1.0606 -1.9855
Fermi-contact contribution to J (Hz):
0.0008 0.0000 0.0000
0.0000 0.0008 0.0000
0.0000 0.0000 0.0008
Spin-dipolar contribution to J (Hz):
0.0080 -0.0184 0.0422
0.0140 0.0346 -0.0168
-0.0043 0.0115 -0.0108
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0969 0.0600 0.0112
0.0600 -0.0405 0.0317
0.0112 0.0317 0.1374
Total spin-spin coupling tensor J (Hz):
-0.1027 -0.0285 0.2002
0.0233 -0.1112 -0.0548
0.1746 -0.0271 0.2366
Diagonalized JT*J matrix:
J[11,19](DSO) -0.785 -1.209 2.304 iso= 0.104
J[11,19](PSO) 0.661 1.122 -2.106 iso= -0.108
J[11,19](FC) 0.001 0.001 0.001 iso= 0.001
J[11,19](SD) 0.034 -0.004 0.002 iso= 0.011
J[11,19](SD/FC) -0.023 -0.091 0.115 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) -0.112 -0.181 0.316 iso= 0.008
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3633
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4882 -0.7933 1.5684
1.0875 -0.7902 0.5186
0.4784 -0.2117 0.1251
Paramagnetic contribution to J (Hz):
-0.3727 0.7606 -1.4823
-1.1159 0.7014 -0.5258
-0.3947 0.2070 -0.1696
Fermi-contact contribution to J (Hz):
0.0169 0.0000 0.0000
0.0000 0.0169 0.0000
0.0000 0.0000 0.0169
Spin-dipolar contribution to J (Hz):
0.0094 0.0006 0.0103
-0.0069 0.0058 -0.0026
-0.0003 -0.0070 0.0071
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0288 0.0657 0.0146
0.0657 -0.0163 0.0217
0.0146 0.0217 0.0451
Total spin-spin coupling tensor J (Hz):
0.1130 0.0336 0.1110
0.0305 -0.0825 0.0119
0.0980 0.0100 0.0247
Diagonalized JT*J matrix:
J[11,21](DSO) -0.733 -0.798 1.354 iso= -0.059
J[11,21](PSO) 0.655 0.728 -1.224 iso= 0.053
J[11,21](FC) 0.017 0.017 0.017 iso= 0.017
J[11,21](SD) 0.004 0.006 0.012 iso= 0.007
J[11,21](SD/FC) 0.014 -0.042 0.028 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) -0.042 -0.088 0.186 iso= 0.018
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7577
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.0723 -0.8740 2.0719
0.9222 2.2534 0.2071
-0.8745 0.4660 2.4047
Paramagnetic contribution to J (Hz):
-1.6029 0.6573 -1.8648
-1.0838 -2.4728 -0.2522
1.0558 -0.5051 -2.6225
Fermi-contact contribution to J (Hz):
-0.0324 0.0000 0.0000
0.0000 -0.0324 0.0000
0.0000 0.0000 -0.0324
Spin-dipolar contribution to J (Hz):
0.0242 0.0116 0.0026
-0.0458 0.0125 0.0083
0.0400 -0.0203 -0.0108
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4124 -0.1478 0.2989
-0.1478 -0.2315 -0.0612
0.2989 -0.0612 -0.1809
Total spin-spin coupling tensor J (Hz):
0.8736 -0.3530 0.5086
-0.3553 -0.4707 -0.0979
0.5203 -0.1205 -0.4419
Diagonalized JT*J matrix:
J[11,22](DSO) 2.462 1.879 2.389 iso= 2.243
J[11,22](PSO) -2.726 -2.148 -1.824 iso= -2.233
J[11,22](FC) -0.032 -0.032 -0.032 iso= -0.032
J[11,22](SD) 0.005 -0.020 0.040 iso= 0.009
J[11,22](SD/FC) -0.263 -0.300 0.563 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) -0.554 -0.621 1.136 iso= -0.013
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5817
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0131 -0.6030 0.8708
-0.7470 1.0491 -0.6525
-0.6464 0.6060 -0.0547
Paramagnetic contribution to J (Hz):
0.0536 0.5113 -0.8657
0.6585 -1.0390 0.6526
0.6563 -0.6082 -0.0139
Fermi-contact contribution to J (Hz):
-0.0013 0.0000 0.0000
0.0000 -0.0013 0.0000
0.0000 0.0000 -0.0013
Spin-dipolar contribution to J (Hz):
0.0082 -0.0065 -0.0057
-0.0014 0.0142 -0.0015
-0.0012 -0.0018 0.0029
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0293 -0.0368 -0.0029
-0.0368 0.0469 -0.0052
-0.0029 -0.0052 -0.0176
Total spin-spin coupling tensor J (Hz):
0.0181 -0.1349 -0.0035
-0.1267 0.0699 -0.0065
0.0058 -0.0093 -0.0846
Diagonalized JT*J matrix:
J[11,23](DSO) -0.173 -0.158 1.313 iso= 0.327
J[11,23](PSO) 0.103 0.104 -1.206 iso= -0.333
J[11,23](FC) -0.001 -0.001 -0.001 iso= -0.001
J[11,23](SD) 0.007 0.002 0.016 iso= 0.008
J[11,23](SD/FC) -0.017 -0.037 0.055 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -0.082 -0.091 0.176 iso= 0.001
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0990
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3341 -0.5615 -3.4904
-0.3214 -5.2675 0.8490
-3.8550 1.2952 0.2766
Paramagnetic contribution to J (Hz):
2.3311 0.4521 3.1140
0.1264 5.0143 -0.5839
3.5441 -1.1567 -0.1789
Fermi-contact contribution to J (Hz):
10.6626 0.0000 0.0000
0.0000 10.6626 0.0000
0.0000 0.0000 10.6626
Spin-dipolar contribution to J (Hz):
-0.0097 0.0554 0.0578
0.0562 -0.0368 -0.0117
0.0631 -0.0211 -0.0333
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0381 0.5819 0.1856
0.5819 -0.3333 -0.3879
0.1856 -0.3879 0.3713
Total spin-spin coupling tensor J (Hz):
10.6118 0.5279 -0.1330
0.4431 10.0393 -0.1345
-0.0622 -0.2705 11.0983
Diagonalized JT*J matrix:
J[12,13](DSO) -3.622 -4.819 1.115 iso= -2.442
J[12,13](PSO) 3.626 4.524 -0.983 iso= 2.389
J[12,13](FC) 10.663 10.663 10.663 iso= 10.663
J[12,13](SD) -0.086 0.054 -0.048 iso= -0.027
J[12,13](SD/FC) -0.831 0.363 0.468 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 9.750 10.785 11.215 iso= 10.583
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2279
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0745 1.3714 1.8943
-0.9682 -1.4503 1.9199
-1.1876 1.7786 2.0280
Paramagnetic contribution to J (Hz):
1.8757 -1.3322 -1.8409
1.0034 1.4936 -1.6326
1.2286 -1.4922 -1.8573
Fermi-contact contribution to J (Hz):
-0.1493 0.0000 0.0000
0.0000 -0.1493 0.0000
0.0000 0.0000 -0.1493
Spin-dipolar contribution to J (Hz):
-0.0012 0.0183 0.0255
-0.0132 -0.0297 0.0137
-0.0249 0.0057 -0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0491 -0.0339 0.0014
-0.0339 -0.1798 -0.2426
0.0014 -0.2426 0.1307
Total spin-spin coupling tensor J (Hz):
-0.3002 0.0236 0.0802
-0.0119 -0.3154 0.0584
0.0176 0.0496 0.1431
Diagonalized JT*J matrix:
J[12,14](DSO) 2.223 -1.827 -1.893 iso= -0.499
J[12,14](PSO) -1.995 1.648 1.859 iso= 0.504
J[12,14](FC) -0.149 -0.149 -0.149 iso= -0.149
J[12,14](SD) -0.006 -0.002 -0.032 iso= -0.013
J[12,14](SD/FC) 0.062 0.045 -0.107 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.135 -0.286 -0.321 iso= -0.157
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8776
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2963 -0.8390 -0.4722
-1.5855 1.0441 1.7868
0.3216 -1.1287 -0.9053
Paramagnetic contribution to J (Hz):
0.2164 0.7527 0.4817
1.4916 -0.8619 -1.7692
-0.3445 1.1534 0.7856
Fermi-contact contribution to J (Hz):
0.0486 0.0000 0.0000
0.0000 0.0486 0.0000
0.0000 0.0000 0.0486
Spin-dipolar contribution to J (Hz):
-0.0063 0.0074 -0.0209
0.0073 0.0335 0.0169
-0.0235 -0.0248 0.0177
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0400 -0.0829 -0.0164
-0.0829 -0.0374 0.0306
-0.0164 0.0306 -0.0026
Total spin-spin coupling tensor J (Hz):
0.0025 -0.1619 -0.0278
-0.1695 0.2269 0.0651
-0.0628 0.0306 -0.0558
Diagonalized JT*J matrix:
J[12,15](DSO) -1.015 -0.926 1.783 iso= -0.052
J[12,15](PSO) 0.908 0.824 -1.592 iso= 0.047
J[12,15](FC) 0.049 0.049 0.049 iso= 0.049
J[12,15](SD) 0.032 -0.007 0.020 iso= 0.015
J[12,15](SD/FC) -0.030 -0.035 0.065 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.056 -0.095 0.325 iso= 0.058
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4405
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4961 1.0155 0.6120
-0.8921 0.4232 1.7591
-0.1827 0.4364 -0.7968
Paramagnetic contribution to J (Hz):
1.4328 -0.9872 -0.5942
0.8899 -0.3055 -1.7047
0.1801 -0.3669 0.7354
Fermi-contact contribution to J (Hz):
0.0959 0.0000 0.0000
0.0000 0.0959 0.0000
0.0000 0.0000 0.0959
Spin-dipolar contribution to J (Hz):
-0.0148 -0.0261 -0.0030
-0.0073 0.0252 -0.0115
0.0095 -0.0139 0.0322
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0120 0.0349 0.0138
0.0349 -0.0814 0.0372
0.0138 0.0372 0.0693
Total spin-spin coupling tensor J (Hz):
0.0298 0.0371 0.0285
0.0254 0.1574 0.0801
0.0208 0.0929 0.1360
Diagonalized JT*J matrix:
J[12,16](DSO) -1.471 -1.393 0.995 iso= -0.623
J[12,16](PSO) 1.408 1.344 -0.890 iso= 0.621
J[12,16](FC) 0.096 0.096 0.096 iso= 0.096
J[12,16](SD) -0.009 0.040 0.012 iso= 0.014
J[12,16](SD/FC) -0.002 -0.027 0.029 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) 0.022 0.060 0.241 iso= 0.108
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8450
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2352 -1.3123 -1.7376
-2.8130 -1.3011 1.5065
-0.4908 0.2035 -2.4199
Paramagnetic contribution to J (Hz):
0.3780 1.1015 1.6736
2.6100 1.3125 -1.4739
0.4271 -0.1656 2.2944
Fermi-contact contribution to J (Hz):
-0.3078 0.0000 0.0000
0.0000 -0.3078 0.0000
0.0000 0.0000 -0.3078
Spin-dipolar contribution to J (Hz):
-0.0046 0.0384 -0.0033
-0.0198 0.0228 0.0064
0.0044 -0.0048 0.0074
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1348 0.2440 0.0431
0.2440 0.0610 0.0033
0.0431 0.0033 0.0737
Total spin-spin coupling tensor J (Hz):
-0.3044 0.0715 -0.0242
0.0212 -0.2126 0.0423
-0.0163 0.0364 -0.3522
Diagonalized JT*J matrix:
J[12,17](DSO) -2.483 1.116 -2.589 iso= -1.319
J[12,17](PSO) 2.369 -0.905 2.521 iso= 1.328
J[12,17](FC) -0.308 -0.308 -0.308 iso= -0.308
J[12,17](SD) 0.025 -0.004 0.004 iso= 0.009
J[12,17](SD/FC) 0.208 -0.202 -0.006 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.188 -0.303 -0.378 iso= -0.290
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6540
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.0655 -0.2095 -1.3386
-2.5578 2.2291 1.4221
3.0777 -1.7954 0.0544
Paramagnetic contribution to J (Hz):
-1.8453 -0.2212 1.4637
2.0919 -2.1560 -1.5231
-2.9188 1.6545 -0.3397
Fermi-contact contribution to J (Hz):
-0.2370 0.0000 0.0000
0.0000 -0.2370 0.0000
0.0000 0.0000 -0.2370
Spin-dipolar contribution to J (Hz):
0.0634 -0.0655 0.0588
-0.0291 0.0388 -0.0917
-0.0684 0.0238 0.0305
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1389 -0.2182 0.1427
-0.2182 0.1497 -0.0053
0.1427 -0.0053 -0.2886
Total spin-spin coupling tensor J (Hz):
0.1855 -0.7143 0.3267
-0.7132 0.0246 -0.1980
0.2333 -0.1225 -0.7803
Diagonalized JT*J matrix:
J[12,18](DSO) 0.989 1.109 2.251 iso= 1.450
J[12,18](PSO) -1.297 -1.063 -1.981 iso= -1.447
J[12,18](FC) -0.237 -0.237 -0.237 iso= -0.237
J[12,18](SD) -0.011 0.061 0.082 iso= 0.044
J[12,18](SD/FC) -0.036 -0.051 0.087 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) -0.591 -0.180 0.201 iso= -0.190
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9395
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5095 0.3200 -1.9972
2.3312 0.7268 -0.4532
2.0443 0.0580 -0.0246
Paramagnetic contribution to J (Hz):
-2.0682 -0.2131 2.0742
-2.1815 -0.9534 0.4745
-1.9101 -0.0376 -0.1654
Fermi-contact contribution to J (Hz):
0.0021 0.0000 0.0000
0.0000 0.0021 0.0000
0.0000 0.0000 0.0021
Spin-dipolar contribution to J (Hz):
0.0186 0.0426 -0.0158
0.0150 -0.0525 0.0206
-0.0150 -0.0005 0.0446
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1228 0.1657 -0.1032
0.1657 0.0091 -0.0472
-0.1032 -0.0472 -0.1319
Total spin-spin coupling tensor J (Hz):
0.5848 0.3152 -0.0420
0.3305 -0.2679 -0.0052
0.0160 -0.0272 -0.2752
Diagonalized JT*J matrix:
J[12,19](DSO) 0.010 0.114 3.088 iso= 1.071
J[12,19](PSO) -0.178 -0.357 -2.652 iso= -1.062
J[12,19](FC) 0.002 0.002 0.002 iso= 0.002
J[12,19](SD) 0.040 -0.060 0.030 iso= 0.004
J[12,19](SD/FC) -0.146 -0.076 0.221 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) -0.271 -0.376 0.690 iso= 0.014
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2419
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1886 -0.3759 -1.0665
-0.5208 -1.4033 0.1314
1.8506 -0.2748 -1.7637
Paramagnetic contribution to J (Hz):
-1.0147 0.3536 1.1131
0.4794 1.3024 -0.1494
-1.8136 0.2625 1.6720
Fermi-contact contribution to J (Hz):
-0.0192 0.0000 0.0000
0.0000 -0.0192 0.0000
0.0000 0.0000 -0.0192
Spin-dipolar contribution to J (Hz):
-0.0108 0.0001 -0.0174
-0.0064 -0.0199 -0.0065
0.0033 -0.0074 0.0123
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1128 0.0205 0.0081
0.0205 0.0781 -0.0132
0.0081 -0.0132 0.0346
Total spin-spin coupling tensor J (Hz):
0.0311 -0.0016 0.0373
-0.0273 -0.0619 -0.0377
0.0484 -0.0328 -0.0640
Diagonalized JT*J matrix:
J[12,20](DSO) -1.103 0.794 -1.670 iso= -0.659
J[12,20](PSO) 1.054 -0.654 1.560 iso= 0.653
J[12,20](FC) -0.019 -0.019 -0.019 iso= -0.019
J[12,20](SD) -0.001 -0.012 -0.005 iso= -0.006
J[12,20](SD/FC) 0.060 -0.093 0.033 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) -0.009 0.016 -0.101 iso= -0.032
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0722
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1249 0.1497 -1.7619
1.3828 -1.3086 -0.7893
-1.5745 -0.0716 -0.1225
Paramagnetic contribution to J (Hz):
0.2174 -0.0930 1.6463
-1.3205 1.1990 0.7676
1.4944 0.0547 0.0832
Fermi-contact contribution to J (Hz):
-0.0379 0.0000 0.0000
0.0000 -0.0379 0.0000
0.0000 0.0000 -0.0379
Spin-dipolar contribution to J (Hz):
-0.0332 -0.0155 0.0066
0.0442 -0.0131 -0.0056
0.0156 0.0232 -0.0152
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1232 -0.0519 -0.0587
-0.0519 0.0315 -0.0213
-0.0587 -0.0213 0.0917
Total spin-spin coupling tensor J (Hz):
-0.1018 -0.0106 -0.1677
0.0547 -0.1291 -0.0485
-0.1233 -0.0149 -0.0007
Diagonalized JT*J matrix:
J[12,22](DSO) 1.097 -0.927 -1.726 iso= -0.519
J[12,22](PSO) -1.026 0.874 1.652 iso= 0.500
J[12,22](FC) -0.038 -0.038 -0.038 iso= -0.038
J[12,22](SD) -0.022 -0.032 -0.008 iso= -0.021
J[12,22](SD/FC) 0.023 0.047 -0.070 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,22](Total) 0.035 -0.076 -0.190 iso= -0.077
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4815
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6578 3.0187 -3.0366
1.1896 -0.7296 -1.4172
2.8550 2.0760 -2.5080
Paramagnetic contribution to J (Hz):
-3.1043 -2.4562 3.1457
-0.6114 0.6643 1.4430
-2.7329 -1.9880 2.1091
Fermi-contact contribution to J (Hz):
4.3404 0.0000 0.0000
0.0000 4.3404 0.0000
0.0000 0.0000 4.3404
Spin-dipolar contribution to J (Hz):
0.1318 0.1695 -0.0539
0.0521 0.0930 -0.0264
0.1041 -0.0691 0.1532
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7067 -0.3318 0.1489
-0.3318 -0.4847 0.0778
0.1489 0.0778 -0.2219
Total spin-spin coupling tensor J (Hz):
5.7324 0.4001 0.2041
0.2985 3.8835 0.0773
0.3751 0.0968 3.8728
Diagonalized JT*J matrix:
J[13,14](DSO) -1.969 -1.744 4.133 iso= 0.140
J[13,14](PSO) 1.671 1.378 -3.380 iso= -0.110
J[13,14](FC) 4.340 4.340 4.340 iso= 4.340
J[13,14](SD) 0.160 0.043 0.175 iso= 0.126
J[13,14](SD/FC) -0.413 -0.160 0.573 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 3.790 3.857 5.842 iso= 4.496
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6417
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6080 -0.6417 -0.1910
1.3073 -0.2264 -2.9400
-1.1945 -1.7902 -0.3915
Paramagnetic contribution to J (Hz):
2.4430 0.7039 0.1155
-1.2757 0.3808 2.7232
1.1676 1.6055 0.3569
Fermi-contact contribution to J (Hz):
-2.3155 0.0000 0.0000
0.0000 -2.3155 0.0000
0.0000 0.0000 -2.3155
Spin-dipolar contribution to J (Hz):
-0.0357 -0.0677 -0.0149
0.0203 -0.0448 -0.0007
-0.0065 0.0405 -0.0179
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1219 0.2692 -0.2375
0.2692 0.2529 -0.0261
-0.2375 -0.0261 -0.1311
Total spin-spin coupling tensor J (Hz):
-2.6380 0.2636 -0.3280
0.3211 -1.9530 -0.2435
-0.2709 -0.1704 -2.4990
Diagonalized JT*J matrix:
J[13,15](DSO) 1.272 -2.274 -2.224 iso= -1.075
J[13,15](PSO) -1.021 2.123 2.078 iso= 1.060
J[13,15](FC) -2.315 -2.315 -2.315 iso= -2.315
J[13,15](SD) -0.065 0.004 -0.038 iso= -0.033
J[13,15](SD/FC) 0.405 -0.015 -0.390 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -1.724 -2.477 -2.889 iso= -2.363
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1489
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3255 1.3968 -1.2501
1.7575 -0.3418 -1.9382
0.0209 0.1945 -2.3716
Paramagnetic contribution to J (Hz):
1.3003 -1.2521 1.2179
-1.6679 0.4421 1.8673
-0.0253 -0.2250 2.2810
Fermi-contact contribution to J (Hz):
-2.2264 0.0000 0.0000
0.0000 -2.2264 0.0000
0.0000 0.0000 -2.2264
Spin-dipolar contribution to J (Hz):
0.0404 -0.0126 0.0351
0.0259 0.0203 -0.0090
0.0072 -0.0055 -0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1506 -0.4084 0.1136
-0.4084 -0.0451 -0.3818
0.1136 -0.3818 0.1958
Total spin-spin coupling tensor J (Hz):
-2.3619 -0.2764 0.1165
-0.2930 -2.1510 -0.4617
0.1165 -0.4178 -2.1321
Diagonalized JT*J matrix:
J[13,16](DSO) -1.551 -1.612 -0.876 iso= -1.346
J[13,16](PSO) 1.539 1.548 0.937 iso= 1.341
J[13,16](FC) -2.226 -2.226 -2.226 iso= -2.226
J[13,16](SD) 0.023 -0.001 0.028 iso= 0.017
J[13,16](SD/FC) 0.620 -0.105 -0.516 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -1.596 -2.396 -2.653 iso= -2.215
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5161
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4337 -2.3030 4.2286
-1.1087 1.4008 -5.3970
-0.4607 -0.7936 0.7744
Paramagnetic contribution to J (Hz):
1.3009 1.9639 -3.8345
0.7492 -1.3962 4.9203
0.7955 0.3366 -0.6489
Fermi-contact contribution to J (Hz):
2.9632 0.0000 0.0000
0.0000 2.9632 0.0000
0.0000 0.0000 2.9632
Spin-dipolar contribution to J (Hz):
0.0964 -0.1265 0.0022
-0.0243 0.0529 -0.0831
0.0347 0.0063 0.1488
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2886 -0.0640 -0.0329
-0.0640 0.3617 -0.2609
-0.0329 -0.2609 -0.0732
Total spin-spin coupling tensor J (Hz):
2.6382 -0.5296 0.3634
-0.4478 3.3826 -0.8207
0.3367 -0.7115 3.1644
Diagonalized JT*J matrix:
J[13,17](DSO) -2.133 -2.282 5.157 iso= 0.247
J[13,17](PSO) 1.754 1.895 -4.393 iso= -0.248
J[13,17](FC) 2.963 2.963 2.963 iso= 2.963
J[13,17](SD) 0.019 0.107 0.172 iso= 0.099
J[13,17](SD/FC) -0.211 -0.158 0.369 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 2.393 2.525 4.267 iso= 3.062
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0892
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.4258 -0.0029 -0.6849
0.0576 -3.9797 -2.5553
-0.9010 -2.0633 2.4366
Paramagnetic contribution to J (Hz):
5.1046 -0.0520 0.7800
-0.1134 3.7563 2.2756
0.9676 1.7869 -1.8742
Fermi-contact contribution to J (Hz):
12.7196 0.0000 0.0000
0.0000 12.7196 0.0000
0.0000 0.0000 12.7196
Spin-dipolar contribution to J (Hz):
0.0604 0.0296 -0.0272
0.0174 0.0566 0.0252
-0.0270 0.0262 -0.0245
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1523 0.2039 -0.7912
0.2039 0.2402 0.1229
-0.7912 0.1229 -0.0879
Total spin-spin coupling tensor J (Hz):
12.3065 0.1785 -0.7234
0.1654 12.7930 -0.1316
-0.7515 -0.1273 13.1695
Diagonalized JT*J matrix:
J[13,18](DSO) -4.017 -4.682 1.730 iso= -2.323
J[13,18](PSO) 4.008 4.376 -1.397 iso= 2.329
J[13,18](FC) 12.720 12.720 12.720 iso= 12.720
J[13,18](SD) 0.011 0.063 0.018 iso= 0.031
J[13,18](SD/FC) -0.847 0.278 0.568 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) 11.876 12.755 13.639 iso= 12.756
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2517
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5967 -0.2653 0.6257
0.5944 -1.0588 3.3482
0.3477 0.4973 2.5210
Paramagnetic contribution to J (Hz):
2.4430 0.3554 -0.4345
-0.5084 0.9231 -3.1602
-0.1731 -0.2917 -2.3357
Fermi-contact contribution to J (Hz):
-0.2637 0.0000 0.0000
0.0000 -0.2637 0.0000
0.0000 0.0000 -0.2637
Spin-dipolar contribution to J (Hz):
0.0183 0.0022 -0.0090
-0.0011 -0.0130 0.0284
0.0058 0.0091 0.0265
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1371 -0.1074 -0.1857
-0.1074 0.0118 0.0418
-0.1857 0.0418 0.1252
Total spin-spin coupling tensor J (Hz):
-0.5362 -0.0151 -0.0035
-0.0225 -0.4006 0.2582
-0.0053 0.2566 0.0734
Diagonalized JT*J matrix:
J[13,19](DSO) 3.348 -1.997 -2.486 iso= -0.378
J[13,19](PSO) -3.073 1.778 2.325 iso= 0.343
J[13,19](FC) -0.264 -0.264 -0.264 iso= -0.264
J[13,19](SD) 0.034 -0.014 0.011 iso= 0.011
J[13,19](SD/FC) 0.142 -0.010 -0.132 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) 0.186 -0.506 -0.544 iso= -0.288
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8364
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0037 -0.2232 2.9750
-0.4449 -2.7026 -0.1908
1.3136 0.0214 0.8039
Paramagnetic contribution to J (Hz):
2.0176 0.2238 -2.7699
0.4413 2.5508 0.2297
-1.0818 0.0124 -0.6924
Fermi-contact contribution to J (Hz):
-0.6251 0.0000 0.0000
0.0000 -0.6251 0.0000
0.0000 0.0000 -0.6251
Spin-dipolar contribution to J (Hz):
0.0046 0.0139 -0.0236
-0.0342 -0.0002 -0.0147
-0.0128 0.0073 -0.0088
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0351 -0.1556 -0.0901
-0.1556 0.1768 -0.0183
-0.0901 -0.0183 -0.1417
Total spin-spin coupling tensor J (Hz):
-0.6416 -0.1411 0.0914
-0.1934 -0.6003 0.0059
0.1289 0.0228 -0.6641
Diagonalized JT*J matrix:
J[13,20](DSO) -0.918 0.240 -3.224 iso= -1.301
J[13,20](PSO) 0.935 -0.109 3.051 iso= 1.292
J[13,20](FC) -0.625 -0.625 -0.625 iso= -0.625
J[13,20](SD) 0.005 -0.016 0.007 iso= -0.001
J[13,20](SD/FC) 0.169 -0.121 -0.048 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) -0.434 -0.632 -0.840 iso= -0.635
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8562
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3951 0.6468 2.1526
1.7091 -0.7754 1.7259
0.7625 0.3310 -0.8239
Paramagnetic contribution to J (Hz):
0.5225 -0.4926 -2.0236
-1.5593 0.7456 -1.6407
-0.6410 -0.2469 0.7403
Fermi-contact contribution to J (Hz):
-0.1000 0.0000 0.0000
0.0000 -0.1000 0.0000
0.0000 0.0000 -0.1000
Spin-dipolar contribution to J (Hz):
-0.0140 -0.0187 -0.0065
0.0014 0.0073 0.0194
-0.0091 -0.0152 0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1982 -0.1182 -0.0815
-0.1182 0.1215 0.0172
-0.0815 0.0172 0.0766
Total spin-spin coupling tensor J (Hz):
-0.1848 0.0173 0.0410
0.0329 -0.0010 0.1218
0.0309 0.0860 -0.1059
Diagonalized JT*J matrix:
J[13,21](DSO) 0.222 -0.502 -1.714 iso= -0.665
J[13,21](PSO) -0.165 0.486 1.688 iso= 0.669
J[13,21](FC) -0.100 -0.100 -0.100 iso= -0.100
J[13,21](SD) 0.006 -0.007 -0.005 iso= -0.002
J[13,21](SD/FC) 0.098 -0.029 -0.069 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) 0.060 -0.152 -0.200 iso= -0.097
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3076
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.9895 -0.0699 1.8817
1.6549 4.6867 2.8039
-1.2055 -0.6555 2.6725
Paramagnetic contribution to J (Hz):
-1.7047 0.7445 -1.6571
-0.9458 -4.5560 -2.5987
1.3677 0.7634 -3.0881
Fermi-contact contribution to J (Hz):
-0.4219 0.0000 0.0000
0.0000 -0.4219 0.0000
0.0000 0.0000 -0.4219
Spin-dipolar contribution to J (Hz):
-0.0706 0.0492 -0.0412
-0.0178 0.0205 -0.0165
0.0536 0.1028 -0.0745
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0722 0.7430 0.2435
0.7430 0.5169 0.3552
0.2435 0.3552 -0.4447
Total spin-spin coupling tensor J (Hz):
-0.2799 1.4668 0.4269
1.4343 0.2462 0.5439
0.4592 0.5658 -1.3567
Diagonalized JT*J matrix:
J[13,22](DSO) 2.260 2.388 4.701 iso= 3.116
J[13,22](PSO) -2.691 -2.781 -3.877 iso= -3.116
J[13,22](FC) -0.422 -0.422 -0.422 iso= -0.422
J[13,22](SD) -0.050 -0.086 0.011 iso= -0.042
J[13,22](SD/FC) -0.573 -0.481 1.054 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) -1.476 -1.381 1.467 iso= -0.463
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6637
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3010 -0.7872 2.0955
-1.9735 3.0713 -0.6574
-1.4339 0.2328 1.9971
Paramagnetic contribution to J (Hz):
-1.7608 0.5674 -2.1410
1.7685 -3.3165 0.6686
1.3193 -0.2111 -2.2838
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):
-0.0053 -0.0651 -0.0377
-0.0035 -0.0091 0.0074
0.0406 -0.0075 -0.0421
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4580 -0.4609 -0.0229
-0.4609 -0.1317 0.0171
-0.0229 0.0171 -0.3263
Total spin-spin coupling tensor J (Hz):
0.9513 -0.7458 -0.1060
-0.6694 -0.4276 0.0357
-0.0969 0.0313 -0.6968
Diagonalized JT*J matrix:
J[13,23](DSO) 2.095 1.755 3.519 iso= 2.456
J[13,23](PSO) -2.379 -2.020 -2.962 iso= -2.454
J[13,23](FC) -0.042 -0.042 -0.042 iso= -0.042
J[13,23](SD) -0.041 -0.037 0.021 iso= -0.019
J[13,23](SD/FC) -0.333 -0.375 0.709 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) -0.699 -0.719 1.245 iso= -0.058
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1132
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.5871 -1.8336 2.2577
-2.5859 -3.9926 -3.0368
2.6035 -2.2937 -1.3586
Paramagnetic contribution to J (Hz):
2.9458 1.7408 -2.5450
2.3590 3.9909 2.6773
-2.8168 2.0552 0.9691
Fermi-contact contribution to J (Hz):
18.6797 0.0000 0.0000
0.0000 18.6797 0.0000
0.0000 0.0000 18.6797
Spin-dipolar contribution to J (Hz):
0.1598 0.1469 0.1366
0.1896 0.3772 -0.0295
0.1235 -0.0697 0.0897
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5551 -0.4288 0.3308
-0.4288 -1.1429 0.3714
0.3308 0.3714 0.5877
Total spin-spin coupling tensor J (Hz):
18.7532 -0.3747 0.1801
-0.4661 17.9123 -0.0176
0.2411 0.0632 18.9675
Diagonalized JT*J matrix:
J[14,15](DSO) -5.245 -5.000 1.307 iso= -2.979
J[14,15](PSO) 5.091 4.703 -1.888 iso= 2.635
J[14,15](FC) 18.680 18.680 18.680 iso= 18.680
J[14,15](SD) 0.462 -0.059 0.224 iso= 0.209
J[14,15](SD/FC) -1.257 0.442 0.815 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 17.730 18.765 19.138 iso= 18.544
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4413
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6955 1.9308 -2.1347
-3.0357 2.5054 -4.8821
0.2642 -0.1056 -1.1368
Paramagnetic contribution to J (Hz):
1.7912 -2.2770 1.9042
3.0818 -1.8777 4.3873
-0.6739 -0.7605 0.6679
Fermi-contact contribution to J (Hz):
11.2751 0.0000 0.0000
0.0000 11.2751 0.0000
0.0000 0.0000 11.2751
Spin-dipolar contribution to J (Hz):
-0.0750 0.3290 -0.0722
-0.2609 0.1224 -0.3929
0.2194 0.1729 -0.0541
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1889 0.0012 0.0691
0.0012 -0.2678 0.2087
0.0691 0.2087 0.0787
Total spin-spin coupling tensor J (Hz):
10.4848 -0.0161 -0.2334
-0.2136 11.7575 -0.6789
-0.1211 -0.4845 10.8309
Diagonalized JT*J matrix:
J[14,16](DSO) -3.643 -1.454 3.771 iso= -0.442
J[14,16](PSO) 2.437 0.963 -2.819 iso= 0.194
J[14,16](FC) 11.275 11.275 11.275 iso= 11.275
J[14,16](SD) -0.008 -0.174 0.175 iso= -0.002
J[14,16](SD/FC) 0.245 0.119 -0.364 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 10.305 10.730 12.038 iso= 11.024
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7834
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6078 -0.3012 2.6408
-1.5842 -2.8486 -1.0144
0.7181 -0.1161 -1.5511
Paramagnetic contribution to J (Hz):
-0.5110 0.2667 -2.4717
1.5971 2.6555 1.0063
-0.6041 0.0946 1.5168
Fermi-contact contribution to J (Hz):
-0.4440 0.0000 0.0000
0.0000 -0.4440 0.0000
0.0000 0.0000 -0.4440
Spin-dipolar contribution to J (Hz):
-0.0531 -0.0029 -0.0200
-0.0288 -0.0393 0.0129
-0.0364 0.0094 -0.0140
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1694 0.0632 -0.1536
0.0632 0.0641 -0.0549
-0.1536 -0.0549 0.1053
Total spin-spin coupling tensor J (Hz):
-0.5697 0.0258 -0.0045
0.0473 -0.6123 -0.0501
-0.0760 -0.0670 -0.3870
Diagonalized JT*J matrix:
J[14,17](DSO) -1.976 0.107 -1.923 iso= -1.264
J[14,17](PSO) 1.892 0.001 1.768 iso= 1.220
J[14,17](FC) -0.444 -0.444 -0.444 iso= -0.444
J[14,17](SD) -0.014 -0.070 -0.023 iso= -0.035
J[14,17](SD/FC) 0.179 -0.164 -0.016 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -0.362 -0.569 -0.638 iso= -0.523
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8430
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8190 -0.2442 0.9699
-0.3717 -3.1334 -0.2005
2.9597 0.1887 0.6673
Paramagnetic contribution to J (Hz):
1.8085 0.2125 -0.8189
0.3790 2.9715 0.2665
-2.7865 -0.1871 -0.6197
Fermi-contact contribution to J (Hz):
-0.5460 0.0000 0.0000
0.0000 -0.5460 0.0000
0.0000 0.0000 -0.5460
Spin-dipolar contribution to J (Hz):
-0.0213 -0.0205 -0.0414
-0.0205 -0.0302 -0.0153
-0.0200 0.0113 -0.0333
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0070 -0.1052 -0.1392
-0.1052 0.1746 0.0091
-0.1392 0.0091 -0.1676
Total spin-spin coupling tensor J (Hz):
-0.5848 -0.1574 -0.0296
-0.1184 -0.5635 0.0598
0.0140 0.0220 -0.6993
Diagonalized JT*J matrix:
J[14,18](DSO) -2.462 0.902 -2.725 iso= -1.428
J[14,18](PSO) 2.366 -0.756 2.550 iso= 1.387
J[14,18](FC) -0.546 -0.546 -0.546 iso= -0.546
J[14,18](SD) -0.002 -0.063 -0.020 iso= -0.028
J[14,18](SD/FC) 0.212 -0.223 0.011 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.431 -0.686 -0.731 iso= -0.616
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7431
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2543 0.2613 0.8803
1.4642 -0.0819 0.9434
-0.6019 -0.3551 -0.7204
Paramagnetic contribution to J (Hz):
-0.1917 -0.1773 -0.8620
-1.3713 0.0848 -0.9274
0.6253 0.3769 0.6597
Fermi-contact contribution to J (Hz):
0.0270 0.0000 0.0000
0.0000 0.0270 0.0000
0.0000 0.0000 0.0270
Spin-dipolar contribution to J (Hz):
0.0030 -0.0027 0.0001
0.0132 0.0083 0.0023
-0.0024 -0.0024 0.0059
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0156 -0.0076 0.0159
-0.0076 -0.0125 0.0256
0.0159 0.0256 -0.0031
Total spin-spin coupling tensor J (Hz):
0.1083 0.0737 0.0343
0.0985 0.0257 0.0439
0.0369 0.0450 -0.0310
Diagonalized JT*J matrix:
J[14,22](DSO) -0.638 -0.839 0.930 iso= -0.183
J[14,22](PSO) 0.580 0.778 -0.805 iso= 0.184
J[14,22](FC) 0.027 0.027 0.027 iso= 0.027
J[14,22](SD) 0.003 0.006 0.008 iso= 0.006
J[14,22](SD/FC) 0.012 -0.027 0.015 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,22](Total) -0.016 -0.056 0.175 iso= 0.034
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7428
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9869 0.0054 1.1190
-0.5137 -0.4386 0.0223
-0.8545 -0.1892 -0.4841
Paramagnetic contribution to J (Hz):
-0.8818 0.0040 -1.1138
0.5411 0.3808 -0.0302
0.8519 0.1801 0.4250
Fermi-contact contribution to J (Hz):
-0.0018 0.0000 0.0000
0.0000 -0.0018 0.0000
0.0000 0.0000 -0.0018
Spin-dipolar contribution to J (Hz):
-0.0099 -0.0083 0.0049
0.0076 -0.0139 -0.0014
-0.0056 -0.0047 0.0025
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0004 -0.0213 0.0334
-0.0213 0.0079 -0.0003
0.0334 -0.0003 -0.0075
Total spin-spin coupling tensor J (Hz):
0.0930 -0.0202 0.0435
0.0137 -0.0657 -0.0097
0.0253 -0.0141 -0.0659
Diagonalized JT*J matrix:
J[14,23](DSO) -0.301 -0.531 0.896 iso= 0.021
J[14,23](PSO) 0.300 0.464 -0.840 iso= -0.025
J[14,23](FC) -0.002 -0.002 -0.002 iso= -0.002
J[14,23](SD) -0.008 -0.005 -0.008 iso= -0.007
J[14,23](SD/FC) -0.026 -0.006 0.033 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,23](Total) -0.037 -0.080 0.079 iso= -0.013
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8742
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7626 -1.1143 7.4855
5.3868 -8.1731 5.9865
4.3404 -0.2460 -2.1723
Paramagnetic contribution to J (Hz):
0.2066 1.4233 -5.5234
-4.2221 8.0527 -5.4090
-2.7960 0.0017 2.5398
Fermi-contact contribution to J (Hz):
2.2020 0.0000 0.0000
0.0000 2.2020 0.0000
0.0000 0.0000 2.2020
Spin-dipolar contribution to J (Hz):
0.2111 -0.5435 0.6304
0.8372 0.6282 0.4194
-0.0390 -0.9077 0.2300
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7686 -1.1251 -2.1586
-1.1251 -1.6021 1.4313
-2.1586 1.4313 0.8337
Total spin-spin coupling tensor J (Hz):
4.1510 -1.3596 0.4339
0.8767 1.1077 2.4283
-0.6533 0.2793 3.6332
Diagonalized JT*J matrix:
J[15,16](DSO) -7.752 -6.464 4.633 iso= -3.194
J[15,16](PSO) 7.883 5.233 -2.317 iso= 3.600
J[15,16](FC) 2.202 2.202 2.202 iso= 2.202
J[15,16](SD) 0.714 -0.171 0.526 iso= 0.356
J[15,16](SD/FC) -2.202 3.589 -1.388 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 0.845 4.389 3.657 iso= 2.964
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4066
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9837 3.3116 -2.1963
-1.4872 1.2309 -0.7198
-0.7802 -0.5331 2.2755
Paramagnetic contribution to J (Hz):
-2.6616 -2.6526 2.0782
2.0557 -1.1626 0.6290
0.6573 0.4617 -2.6944
Fermi-contact contribution to J (Hz):
-0.2549 0.0000 0.0000
0.0000 -0.2549 0.0000
0.0000 0.0000 -0.2549
Spin-dipolar contribution to J (Hz):
0.0475 -0.0551 -0.0013
0.1286 0.0217 -0.0369
-0.0552 -0.0564 -0.0263
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3505 0.3903 -0.3975
0.3903 -0.2011 -0.2795
-0.3975 -0.2795 -0.1493
Total spin-spin coupling tensor J (Hz):
0.4651 0.9943 -0.5170
1.0874 -0.3660 -0.4072
-0.5756 -0.4074 -0.8495
Diagonalized JT*J matrix:
J[15,17](DSO) 1.252 1.202 4.037 iso= 2.163
J[15,17](PSO) -1.694 -1.543 -3.282 iso= -2.173
J[15,17](FC) -0.255 -0.255 -0.255 iso= -0.255
J[15,17](SD) -0.000 -0.044 0.087 iso= 0.014
J[15,17](SD/FC) -0.288 -0.442 0.730 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -0.985 -1.082 1.316 iso= -0.250
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3509
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4902 0.1024 -0.9883
-0.9328 3.5110 -0.8202
0.5618 4.0235 2.0085
Paramagnetic contribution to J (Hz):
-1.7508 0.3590 1.1461
1.3683 -2.9956 1.2166
-0.3482 -3.5571 -2.2906
Fermi-contact contribution to J (Hz):
-0.2588 0.0000 0.0000
0.0000 -0.2588 0.0000
0.0000 0.0000 -0.2588
Spin-dipolar contribution to J (Hz):
-0.0635 -0.0200 0.0539
0.0304 0.0643 0.1297
-0.0267 -0.0627 -0.0033
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4314 0.0619 0.0758
0.0619 0.5838 0.5476
0.0758 0.5476 -0.1525
Total spin-spin coupling tensor J (Hz):
-1.0143 0.5034 0.2875
0.5277 0.9047 1.0738
0.2628 0.9513 -0.6967
Diagonalized JT*J matrix:
J[15,18](DSO) 1.722 1.129 4.159 iso= 2.337
J[15,18](PSO) -2.192 -1.493 -3.352 iso= -2.346
J[15,18](FC) -0.259 -0.259 -0.259 iso= -0.259
J[15,18](SD) -0.036 -0.037 0.071 iso= -0.001
J[15,18](SD/FC) -0.351 -0.474 0.825 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) -1.116 -1.134 1.445 iso= -0.269
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6955
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3322 0.2451 -0.4008
0.3913 1.0720 -0.4676
0.2990 1.1828 -1.1231
Paramagnetic contribution to J (Hz):
1.2946 -0.1678 0.4153
-0.3218 -0.9595 0.5010
-0.2896 -1.1638 1.0556
Fermi-contact contribution to J (Hz):
0.0389 0.0000 0.0000
0.0000 0.0389 0.0000
0.0000 0.0000 0.0389
Spin-dipolar contribution to J (Hz):
0.0064 0.0117 0.0039
-0.0035 0.0154 -0.0077
0.0061 0.0022 0.0098
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0674 -0.0683 0.0007
-0.0683 0.0519 0.0083
0.0007 0.0083 0.0155
Total spin-spin coupling tensor J (Hz):
-0.0596 0.0207 0.0191
-0.0023 0.2188 0.0340
0.0162 0.0296 -0.0033
Diagonalized JT*J matrix:
J[15,19](DSO) -1.242 -1.249 1.108 iso= -0.461
J[15,19](PSO) 1.173 1.213 -0.996 iso= 0.464
J[15,19](FC) 0.039 0.039 0.039 iso= 0.039
J[15,19](SD) 0.013 0.005 0.014 iso= 0.011
J[15,19](SD/FC) 0.014 -0.071 0.058 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) -0.003 -0.063 0.222 iso= 0.052
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4656
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2445 1.6013 -0.3674
-0.2074 0.1375 -0.3585
0.6586 1.3560 -0.3822
Paramagnetic contribution to J (Hz):
-0.2189 -1.5017 0.3934
0.3340 -0.0952 0.4137
-0.6426 -1.3189 0.3111
Fermi-contact contribution to J (Hz):
0.1415 0.0000 0.0000
0.0000 0.1415 0.0000
0.0000 0.0000 0.1415
Spin-dipolar contribution to J (Hz):
0.0157 0.0007 0.0066
0.0091 0.0142 0.0065
0.0029 -0.0038 0.0126
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0315 0.0201 0.0168
0.0201 -0.0297 0.0291
0.0168 0.0291 -0.0019
Total spin-spin coupling tensor J (Hz):
0.2144 0.1204 0.0494
0.1559 0.1684 0.0908
0.0357 0.0625 0.0811
Diagonalized JT*J matrix:
J[15,20](DSO) -0.755 -0.259 1.013 iso= -0.000
J[15,20](PSO) 0.668 0.194 -0.865 iso= -0.001
J[15,20](FC) 0.142 0.142 0.142 iso= 0.142
J[15,20](SD) 0.012 0.008 0.022 iso= 0.014
J[15,20](SD/FC) -0.042 -0.002 0.043 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) 0.025 0.084 0.355 iso= 0.155
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5626
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0101 0.8131 -0.7040
-0.6166 0.2078 -0.1409
-0.5180 -0.9432 0.9761
Paramagnetic contribution to J (Hz):
0.0221 -0.7452 0.6431
0.6854 -0.2312 0.0883
0.4562 0.9003 -0.9962
Fermi-contact contribution to J (Hz):
-0.0022 0.0000 0.0000
0.0000 -0.0022 0.0000
0.0000 0.0000 -0.0022
Spin-dipolar contribution to J (Hz):
0.0051 0.0009 -0.0052
-0.0032 0.0078 -0.0074
0.0055 -0.0048 -0.0024
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0125 0.0067 -0.0504
0.0067 -0.0173 -0.0373
-0.0504 -0.0373 0.0298
Total spin-spin coupling tensor J (Hz):
0.0227 0.0755 -0.1166
0.0723 -0.0351 -0.0974
-0.1067 -0.0849 0.0051
Diagonalized JT*J matrix:
J[15,23](DSO) 0.002 -0.179 1.371 iso= 0.398
J[15,23](PSO) -0.066 0.123 -1.263 iso= -0.402
J[15,23](FC) -0.002 -0.002 -0.002 iso= -0.002
J[15,23](SD) 0.009 -0.003 0.005 iso= 0.003
J[15,23](SD/FC) -0.025 -0.048 0.073 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,23](Total) -0.082 -0.109 0.184 iso= -0.002
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9060
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7720 2.3959 0.7190
-0.1801 -1.6843 0.0354
0.1630 0.3306 -1.4393
Paramagnetic contribution to J (Hz):
-0.6649 -2.2126 -0.6723
0.3181 1.6391 -0.0006
-0.1247 -0.2731 1.3259
Fermi-contact contribution to J (Hz):
-0.0054 0.0000 0.0000
0.0000 -0.0054 0.0000
0.0000 0.0000 -0.0054
Spin-dipolar contribution to J (Hz):
-0.0385 -0.0356 -0.0033
0.0122 -0.0232 0.0234
-0.0376 -0.0101 -0.0188
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1234 -0.1257 -0.0072
-0.1257 -0.0137 -0.0140
-0.0072 -0.0140 0.1371
Total spin-spin coupling tensor J (Hz):
-0.0602 0.0220 0.0362
0.0245 -0.0876 0.0442
-0.0065 0.0334 -0.0004
Diagonalized JT*J matrix:
J[16,17](DSO) 0.333 -0.636 -2.049 iso= -0.784
J[16,17](PSO) -0.207 0.608 1.898 iso= 0.767
J[16,17](FC) -0.005 -0.005 -0.005 iso= -0.005
J[16,17](SD) -0.045 -0.011 -0.025 iso= -0.027
J[16,17](SD/FC) -0.068 -0.004 0.072 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 0.008 -0.048 -0.108 iso= -0.049
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9258
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9446 0.8752 0.2516
0.6338 -0.9512 0.3659
1.8836 2.3585 -0.6587
Paramagnetic contribution to J (Hz):
0.9399 -0.7338 -0.1844
-0.5092 0.9655 -0.2623
-1.7783 -2.2133 0.5985
Fermi-contact contribution to J (Hz):
0.0408 0.0000 0.0000
0.0000 0.0408 0.0000
0.0000 0.0000 0.0408
Spin-dipolar contribution to J (Hz):
-0.0215 -0.0267 -0.0178
0.0077 -0.0259 0.0185
-0.0316 -0.0229 -0.0264
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0492 -0.1487 -0.0732
-0.1487 -0.0663 -0.0974
-0.0732 -0.0974 0.0172
Total spin-spin coupling tensor J (Hz):
0.0637 -0.0340 -0.0238
-0.0165 -0.0371 0.0247
0.0006 0.0249 -0.0287
Diagonalized JT*J matrix:
J[16,18](DSO) 1.258 -2.134 -1.678 iso= -0.852
J[16,18](PSO) -1.079 2.019 1.564 iso= 0.835
J[16,18](FC) 0.041 0.041 0.041 iso= 0.041
J[16,18](SD) -0.049 -0.022 -0.002 iso= -0.025
J[16,18](SD/FC) -0.180 0.037 0.143 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) -0.011 -0.059 0.068 iso= -0.001
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7730
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2571 -5.5250 -4.5369
0.0840 -5.7424 -0.1271
-8.1439 8.5311 2.0184
Paramagnetic contribution to J (Hz):
0.4133 4.4992 2.8439
-0.7135 5.4879 0.4538
6.2231 -7.6054 -1.0062
Fermi-contact contribution to J (Hz):
-14.4366 0.0000 0.0000
0.0000 -14.4366 0.0000
0.0000 0.0000 -14.4366
Spin-dipolar contribution to J (Hz):
0.0635 -0.4863 -0.2842
0.0230 0.7685 -0.5950
-0.5287 0.1486 0.4452
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.1663 1.4097 2.3131
1.4097 -2.0878 1.4634
2.3131 1.4634 -0.0782
Total spin-spin coupling tensor J (Hz):
-12.0507 -0.1023 0.3359
0.8033 -16.0104 1.1950
-0.1364 2.5376 -13.0573
Diagonalized JT*J matrix:
J[17,18](DSO) -5.395 8.974 -7.560 iso= -1.327
J[17,18](PSO) 4.042 -6.203 7.056 iso= 1.632
J[17,18](FC) -14.437 -14.437 -14.437 iso= -14.437
J[17,18](SD) -0.288 0.682 0.883 iso= 0.426
J[17,18](SD/FC) 4.233 -1.365 -2.867 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) -11.846 -12.348 -16.925 iso= -13.706
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0946
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2181 -1.1713 -0.4047
-1.4392 1.5495 1.9629
-0.5939 3.3036 -3.4456
Paramagnetic contribution to J (Hz):
4.8689 1.2036 0.3994
1.4628 -1.0481 -1.6261
0.6252 -2.9872 3.2681
Fermi-contact contribution to J (Hz):
15.2735 0.0000 0.0000
0.0000 15.2735 0.0000
0.0000 0.0000 15.2735
Spin-dipolar contribution to J (Hz):
0.0522 -0.0228 -0.0147
-0.0184 -0.0341 -0.0173
-0.0008 -0.0456 0.0359
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0068 -0.6530 -0.2277
-0.6530 -0.2978 -0.1635
-0.2277 -0.1635 0.3045
Total spin-spin coupling tensor J (Hz):
14.9696 -0.6435 -0.2477
-0.6478 15.4430 0.1560
-0.1972 0.1072 15.4364
Diagonalized JT*J matrix:
J[17,19](DSO) -4.073 -4.574 1.533 iso= -2.371
J[17,19](PSO) 4.057 4.265 -1.233 iso= 2.363
J[17,19](FC) 15.273 15.273 15.273 iso= 15.273
J[17,19](SD) 0.001 0.048 0.005 iso= 0.018
J[17,19](SD/FC) -0.752 0.336 0.416 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 14.506 15.349 15.995 iso= 15.283
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4821
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3601 4.4921 2.2036
-0.7407 0.4587 0.7912
0.4396 5.0282 1.2375
Paramagnetic contribution to J (Hz):
1.2329 -4.0388 -1.8414
1.1280 -0.3044 -0.3219
-0.0588 -4.5157 -1.2606
Fermi-contact contribution to J (Hz):
3.7906 0.0000 0.0000
0.0000 3.7906 0.0000
0.0000 0.0000 3.7906
Spin-dipolar contribution to J (Hz):
0.1129 -0.0204 0.1438
0.0261 0.1602 0.0095
0.0008 0.0801 0.0328
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2503 -0.0048 0.0388
-0.0048 -0.1013 0.2455
0.0388 0.2455 0.3516
Total spin-spin coupling tensor J (Hz):
3.5260 0.4282 0.5448
0.4087 4.0038 0.7243
0.4204 0.8380 4.1519
Diagonalized JT*J matrix:
J[17,20](DSO) -1.788 -2.494 4.619 iso= 0.112
J[17,20](PSO) 1.377 2.074 -3.783 iso= -0.111
J[17,20](FC) 3.791 3.791 3.791 iso= 3.791
J[17,20](SD) 0.022 0.114 0.170 iso= 0.102
J[17,20](SD/FC) -0.138 -0.184 0.322 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) 3.263 3.300 5.118 iso= 3.894
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8832
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3966 2.5947 0.2045
0.6471 1.0937 0.0067
0.4431 0.3256 -2.6520
Paramagnetic contribution to J (Hz):
2.3518 -2.4241 -0.2072
-0.4406 -0.9265 -0.0385
-0.4332 -0.3431 2.5042
Fermi-contact contribution to J (Hz):
-0.5914 0.0000 0.0000
0.0000 -0.5914 0.0000
0.0000 0.0000 -0.5914
Spin-dipolar contribution to J (Hz):
0.0095 -0.0157 -0.0133
-0.0063 -0.0152 -0.0070
0.0251 0.0217 0.0009
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0183 -0.0957 0.1377
-0.0957 -0.1848 0.0355
0.1377 0.0355 0.1665
Total spin-spin coupling tensor J (Hz):
-0.6084 0.0592 0.1216
0.1044 -0.6243 -0.0032
0.1727 0.0397 -0.5718
Diagonalized JT*J matrix:
J[17,21](DSO) -1.134 0.292 -3.113 iso= -1.318
J[17,21](PSO) 1.131 -0.151 2.950 iso= 1.310
J[17,21](FC) -0.591 -0.591 -0.591 iso= -0.591
J[17,21](SD) 0.007 -0.019 0.008 iso= -0.002
J[17,21](SD/FC) 0.169 -0.157 -0.012 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.419 -0.627 -0.758 iso= -0.601
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3623
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8512 -0.2584 0.3712
-0.3826 2.4422 -0.2770
0.0147 -2.8692 -1.3835
Paramagnetic contribution to J (Hz):
2.6530 0.3730 -0.4044
0.4716 -2.1986 0.0743
-0.0602 2.7128 1.2366
Fermi-contact contribution to J (Hz):
-0.2081 0.0000 0.0000
0.0000 -0.2081 0.0000
0.0000 0.0000 -0.2081
Spin-dipolar contribution to J (Hz):
0.0260 -0.0059 -0.0053
-0.0005 0.0183 -0.0043
-0.0079 -0.0195 -0.0166
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0492 -0.2137 0.0810
-0.2137 0.0480 0.0292
0.0810 0.0292 0.0012
Total spin-spin coupling tensor J (Hz):
-0.4295 -0.1049 0.0425
-0.1252 0.1018 -0.1777
0.0276 -0.1467 -0.3704
Diagonalized JT*J matrix:
J[17,22](DSO) 2.897 -1.884 -2.806 iso= -0.597
J[17,22](PSO) -2.644 1.679 2.656 iso= 0.564
J[17,22](FC) -0.208 -0.208 -0.208 iso= -0.208
J[17,22](SD) 0.022 -0.020 0.025 iso= 0.009
J[17,22](SD/FC) 0.105 0.016 -0.121 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,22](Total) 0.173 -0.418 -0.453 iso= -0.233
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4480
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2967 1.3545 0.3259
-1.2025 2.0255 0.7104
-0.7581 -3.1957 4.0903
Paramagnetic contribution to J (Hz):
-1.2599 -1.0905 -0.8681
1.4103 -2.3038 -0.9581
0.2417 2.8975 -3.8543
Fermi-contact contribution to J (Hz):
-0.1002 0.0000 0.0000
0.0000 -0.1002 0.0000
0.0000 0.0000 -0.1002
Spin-dipolar contribution to J (Hz):
-0.0551 -0.0476 -0.0284
0.0730 -0.0548 -0.1009
0.0167 0.0452 0.0394
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3039 0.1336 -0.3060
0.1336 -0.2112 -0.3860
-0.3060 -0.3860 0.5150
Total spin-spin coupling tensor J (Hz):
-0.4223 0.3500 -0.8767
0.4144 -0.6444 -0.7346
-0.8057 -0.6390 0.6902
Diagonalized JT*J matrix:
J[17,23](DSO) 1.538 1.682 4.192 iso= 2.471
J[17,23](PSO) -1.864 -2.083 -3.471 iso= -2.473
J[17,23](FC) -0.100 -0.100 -0.100 iso= -0.100
J[17,23](SD) -0.040 -0.067 0.036 iso= -0.024
J[17,23](SD/FC) -0.395 -0.352 0.746 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,23](Total) -0.860 -0.919 1.403 iso= -0.125
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6156
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1172 1.8870 -0.2449
0.6512 -0.1644 -0.2189
0.5144 -0.0176 -1.1161
Paramagnetic contribution to J (Hz):
0.1986 -1.8041 0.2144
-0.5673 0.1448 0.2134
-0.5398 0.0093 1.0644
Fermi-contact contribution to J (Hz):
0.0561 0.0000 0.0000
0.0000 0.0561 0.0000
0.0000 0.0000 0.0561
Spin-dipolar contribution to J (Hz):
-0.0061 0.0124 0.0048
-0.0260 0.0211 0.0132
0.0021 -0.0240 -0.0223
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0198 0.0471 0.0598
0.0471 0.0639 0.0173
0.0598 0.0173 -0.0440
Total spin-spin coupling tensor J (Hz):
0.1116 0.1424 0.0341
0.1051 0.1215 0.0249
0.0366 -0.0150 -0.0619
Diagonalized JT*J matrix:
J[17,24](DSO) -1.176 -1.254 1.032 iso= -0.466
J[17,24](PSO) 1.111 1.239 -0.942 iso= 0.469
J[17,24](FC) 0.056 0.056 0.056 iso= 0.056
J[17,24](SD) 0.010 -0.020 0.002 iso= -0.002
J[17,24](SD/FC) -0.004 -0.087 0.090 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,24](Total) -0.003 -0.065 0.239 iso= 0.057
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3517
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5648 1.4594 -0.4070
-0.8321 -0.5151 0.3467
-0.5824 -0.7873 0.1694
Paramagnetic contribution to J (Hz):
-0.4498 -1.4245 0.3235
0.8648 0.4440 -0.3523
0.4878 0.7868 -0.1901
Fermi-contact contribution to J (Hz):
0.0317 0.0000 0.0000
0.0000 0.0317 0.0000
0.0000 0.0000 0.0317
Spin-dipolar contribution to J (Hz):
-0.0180 0.0049 -0.0025
-0.0222 -0.0208 -0.0129
0.0339 0.0101 0.0026
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0349 0.0083 -0.0407
0.0083 -0.0340 -0.0056
-0.0407 -0.0056 -0.0009
Total spin-spin coupling tensor J (Hz):
0.1636 0.0481 -0.1267
0.0189 -0.0942 -0.0241
-0.1015 0.0041 0.0128
Diagonalized JT*J matrix:
J[17,25](DSO) -0.165 -0.600 0.984 iso= 0.073
J[17,25](PSO) 0.104 0.525 -0.824 iso= -0.065
J[17,25](FC) 0.032 0.032 0.032 iso= 0.032
J[17,25](SD) 0.011 -0.019 -0.028 iso= -0.012
J[17,25](SD/FC) -0.027 -0.035 0.062 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,25](Total) -0.047 -0.097 0.226 iso= 0.027
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4752
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4889 -0.2107 -0.8211
3.5608 4.1327 -3.7121
1.1495 1.8057 -2.2095
Paramagnetic contribution to J (Hz):
1.2609 0.6900 0.7522
-3.0584 -3.4656 3.6333
-1.1495 -1.8233 1.7930
Fermi-contact contribution to J (Hz):
3.9243 0.0000 0.0000
0.0000 3.9243 0.0000
0.0000 0.0000 3.9243
Spin-dipolar contribution to J (Hz):
0.0786 0.0333 0.0103
0.0879 0.1593 0.0125
-0.1333 0.0697 0.0748
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2633 -0.0827 0.0135
-0.0827 0.3740 -0.2372
0.0135 -0.2372 -0.1107
Total spin-spin coupling tensor J (Hz):
3.5116 0.4299 -0.0451
0.5075 5.1247 -0.3035
-0.1198 -0.1851 3.4719
Diagonalized JT*J matrix:
J[18,19](DSO) -1.756 -2.512 4.702 iso= 0.145
J[18,19](PSO) 1.344 2.101 -3.857 iso= -0.137
J[18,19](FC) 3.924 3.924 3.924 iso= 3.924
J[18,19](SD) 0.020 0.117 0.176 iso= 0.104
J[18,19](SD/FC) -0.152 -0.191 0.343 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 3.381 3.440 5.287 iso= 4.036
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4596
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6015 3.2310 -3.0686
0.4804 -0.6778 -0.9815
2.7915 2.1870 -2.5964
Paramagnetic contribution to J (Hz):
-3.0150 -2.6489 3.1424
0.0697 0.5353 0.9810
-2.6668 -2.0944 2.1641
Fermi-contact contribution to J (Hz):
3.4722 0.0000 0.0000
0.0000 3.4722 0.0000
0.0000 0.0000 3.4722
Spin-dipolar contribution to J (Hz):
0.1070 0.1010 -0.0061
0.0752 0.0543 0.0154
0.0867 -0.1088 0.1186
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4647 -0.0537 -0.1099
-0.0537 -0.2427 0.0136
-0.1099 0.0136 -0.2219
Total spin-spin coupling tensor J (Hz):
4.6304 0.6294 -0.0422
0.5716 3.1413 0.0285
0.1015 -0.0026 2.9365
Diagonalized JT*J matrix:
J[18,20](DSO) -1.764 -2.203 4.294 iso= 0.109
J[18,20](PSO) 1.340 1.774 -3.429 iso= -0.105
J[18,20](FC) 3.472 3.472 3.472 iso= 3.472
J[18,20](SD) 0.042 0.081 0.157 iso= 0.093
J[18,20](SD/FC) -0.161 -0.188 0.349 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 2.929 2.937 4.843 iso= 3.569
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0542 1.5066 -1.6822
1.7164 -0.8408 -1.7620
-0.0584 -0.0926 -2.3102
Paramagnetic contribution to J (Hz):
1.1316 -1.3488 1.6068
-1.5557 0.9036 1.6844
-0.0331 0.0042 2.2332
Fermi-contact contribution to J (Hz):
0.3214 0.0000 0.0000
0.0000 0.3214 0.0000
0.0000 0.0000 0.3214
Spin-dipolar contribution to J (Hz):
0.0208 -0.0064 -0.0099
0.0016 0.0193 -0.0086
0.0120 0.0136 0.0233
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0394 -0.3136 0.1016
-0.3136 -0.0079 0.0414
0.1016 0.0414 -0.0315
Total spin-spin coupling tensor J (Hz):
0.4590 -0.1622 0.0163
-0.1512 0.3955 -0.0449
0.0221 -0.0335 0.2362
Diagonalized JT*J matrix:
J[18,21](DSO) -2.765 1.126 -2.566 iso= -1.402
J[18,21](PSO) 2.650 -0.860 2.478 iso= 1.423
J[18,21](FC) 0.321 0.321 0.321 iso= 0.321
J[18,21](SD) 0.024 0.017 0.022 iso= 0.021
J[18,21](SD/FC) -0.006 -0.329 0.336 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) 0.224 0.275 0.592 iso= 0.364
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8849
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7955 0.2086 -0.8125
1.3817 -0.8049 -2.4376
-1.4918 -1.6840 -0.3623
Paramagnetic contribution to J (Hz):
2.7127 -0.0781 0.6676
-1.2770 0.8532 2.2629
1.3827 1.5094 0.3690
Fermi-contact contribution to J (Hz):
-0.6214 0.0000 0.0000
0.0000 -0.6214 0.0000
0.0000 0.0000 -0.6214
Spin-dipolar contribution to J (Hz):
0.0124 -0.0217 -0.0203
-0.0081 -0.0088 -0.0082
0.0210 0.0188 -0.0003
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0217 -0.1183 -0.0322
-0.1183 -0.0502 0.1967
-0.0322 0.1967 0.0719
Total spin-spin coupling tensor J (Hz):
-0.7134 -0.0094 -0.1974
-0.0216 -0.6320 0.0138
-0.1203 0.0409 -0.5431
Diagonalized JT*J matrix:
J[18,22](DSO) -0.720 -0.118 -3.124 iso= -1.321
J[18,22](PSO) 0.749 0.234 2.952 iso= 1.312
J[18,22](FC) -0.621 -0.621 -0.621 iso= -0.621
J[18,22](SD) 0.007 -0.013 0.009 iso= 0.001
J[18,22](SD/FC) 0.143 -0.119 -0.024 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,22](Total) -0.443 -0.637 -0.808 iso= -0.630
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9954
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2793 0.4806 -1.5053
-0.7987 -1.9248 0.6802
-1.6330 -0.9323 0.8802
Paramagnetic contribution to J (Hz):
1.3082 -0.4758 1.3260
0.8112 1.7947 -0.7129
1.4493 0.9184 -0.7711
Fermi-contact contribution to J (Hz):
-0.0016 0.0000 0.0000
0.0000 -0.0016 0.0000
0.0000 0.0000 -0.0016
Spin-dipolar contribution to J (Hz):
-0.0056 0.0038 0.0104
0.0012 -0.0015 0.0148
0.0117 -0.0087 0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1038 -0.0207 0.1912
-0.0207 0.0984 -0.0172
0.1912 -0.0172 0.0053
Total spin-spin coupling tensor J (Hz):
-0.0820 -0.0121 0.0223
-0.0069 -0.0347 -0.0351
0.0191 -0.0398 0.1161
Diagonalized JT*J matrix:
J[18,23](DSO) -1.645 -1.266 0.588 iso= -0.775
J[18,23](PSO) 1.532 1.302 -0.502 iso= 0.777
J[18,23](FC) -0.002 -0.002 -0.002 iso= -0.002
J[18,23](SD) -0.001 -0.005 0.002 iso= -0.001
J[18,23](SD/FC) 0.073 -0.113 0.040 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,23](Total) -0.043 -0.084 0.126 iso= -0.000
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7795
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.5708 -8.6681 -2.3042
-5.0042 0.6512 1.3612
4.8385 -6.1002 -7.2587
Paramagnetic contribution to J (Hz):
-0.7737 6.5790 2.6142
3.1769 -0.0538 -1.2761
-4.0119 5.6428 6.7181
Fermi-contact contribution to J (Hz):
-13.6593 0.0000 0.0000
0.0000 -13.6593 0.0000
0.0000 0.0000 -13.6593
Spin-dipolar contribution to J (Hz):
0.2175 -0.5735 -0.0784
-0.2467 0.2871 0.6117
0.5488 -0.0485 0.7539
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.2421 2.4081 -1.4545
2.4081 0.8471 -1.7409
-1.4545 -1.7409 -2.0890
Total spin-spin coupling tensor J (Hz):
-11.4025 -0.2546 -1.2228
0.3340 -11.9278 -1.0442
-0.0791 -2.2467 -15.5349
Diagonalized JT*J matrix:
J[19,20](DSO) -5.415 8.353 -7.975 iso= -1.679
J[19,20](PSO) 4.062 -5.609 7.437 iso= 1.964
J[19,20](FC) -13.659 -13.659 -13.659 iso= -13.659
J[19,20](SD) -0.287 0.655 0.890 iso= 0.420
J[19,20](SD/FC) 4.259 -1.325 -2.934 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) -11.039 -11.586 -16.241 iso= -12.955
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4718
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9196 -1.8117 -3.7608
3.1867 -2.2885 -3.1002
-0.6802 0.8750 -0.5113
Paramagnetic contribution to J (Hz):
-2.4992 2.0584 3.1619
-2.9153 1.9129 2.8937
0.1223 -0.9941 0.4654
Fermi-contact contribution to J (Hz):
3.0233 0.0000 0.0000
0.0000 3.0233 0.0000
0.0000 0.0000 3.0233
Spin-dipolar contribution to J (Hz):
0.0761 -0.0045 -0.1063
0.1041 0.1086 0.0906
-0.0706 -0.0159 0.0766
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4480 -0.0262 -0.0244
-0.0262 -0.2083 0.0079
-0.0244 0.0079 -0.2397
Total spin-spin coupling tensor J (Hz):
3.9679 0.2160 -0.7295
0.3493 2.5479 -0.1080
-0.6529 -0.1272 2.8143
Diagonalized JT*J matrix:
J[19,21](DSO) -1.280 -2.794 4.194 iso= 0.040
J[19,21](PSO) 0.865 2.360 -3.346 iso= -0.040
J[19,21](FC) 3.023 3.023 3.023 iso= 3.023
J[19,21](SD) -0.016 0.125 0.153 iso= 0.087
J[19,21](SD/FC) -0.112 -0.207 0.319 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 2.480 2.507 4.343 iso= 3.110
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4596
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9846 -0.4116 0.7663
1.4295 -2.0121 -2.6745
-3.1025 2.4787 4.7487
Paramagnetic contribution to J (Hz):
1.6606 0.4133 -1.1523
-1.3698 1.6056 2.5026
2.7222 -2.5948 -4.0122
Fermi-contact contribution to J (Hz):
4.8764 0.0000 0.0000
0.0000 4.8764 0.0000
0.0000 0.0000 4.8764
Spin-dipolar contribution to J (Hz):
0.0897 0.0041 -0.0176
-0.1299 0.0699 -0.0740
-0.0865 -0.0397 0.1725
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2692 -0.0170 0.0305
-0.0170 -0.1919 0.1855
0.0305 0.1855 0.4610
Total spin-spin coupling tensor J (Hz):
4.3729 -0.0112 -0.3730
-0.0872 4.3478 -0.0604
-0.4363 0.0297 6.2464
Diagonalized JT*J matrix:
J[19,22](DSO) -1.712 -2.470 4.934 iso= 0.251
J[19,22](PSO) 1.286 2.056 -4.089 iso= -0.249
J[19,22](FC) 4.876 4.876 4.876 iso= 4.876
J[19,22](SD) 0.008 0.135 0.190 iso= 0.111
J[19,22](SD/FC) -0.199 -0.220 0.418 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,22](Total) 4.259 4.378 6.330 iso= 4.989
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9462
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7817 -0.7638 -0.4110
-1.3641 -1.1826 1.8408
-1.4701 2.0626 -0.2440
Paramagnetic contribution to J (Hz):
2.7255 0.6632 0.2850
1.2789 1.1311 -1.7046
1.3582 -1.9063 0.3470
Fermi-contact contribution to J (Hz):
-0.4181 0.0000 0.0000
0.0000 -0.4181 0.0000
0.0000 0.0000 -0.4181
Spin-dipolar contribution to J (Hz):
0.0177 0.0008 0.0378
-0.0063 0.0059 -0.0200
-0.0248 0.0159 -0.0088
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0062 -0.0184 0.1590
-0.0184 0.1036 -0.1574
0.1590 -0.1574 -0.1098
Total spin-spin coupling tensor J (Hz):
-0.4504 -0.1183 0.0708
-0.1098 -0.3601 -0.0412
0.0223 0.0147 -0.4337
Diagonalized JT*J matrix:
J[19,23](DSO) -1.468 0.400 -3.140 iso= -1.403
J[19,23](PSO) 1.438 -0.272 3.037 iso= 1.401
J[19,23](FC) -0.418 -0.418 -0.418 iso= -0.418
J[19,23](SD) 0.014 -0.006 0.007 iso= 0.005
J[19,23](SD/FC) 0.160 -0.136 -0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,23](Total) -0.274 -0.432 -0.538 iso= -0.415
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5905
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4845 -1.3013 -1.6525
0.4257 -1.3671 -0.2968
-0.0018 0.2637 -1.0832
Paramagnetic contribution to J (Hz):
-0.3648 1.2889 1.5856
-0.4522 1.2990 0.3090
-0.0967 -0.2632 1.0381
Fermi-contact contribution to J (Hz):
0.0269 0.0000 0.0000
0.0000 0.0269 0.0000
0.0000 0.0000 0.0269
Spin-dipolar contribution to J (Hz):
-0.0253 -0.0198 -0.0146
0.0300 -0.0071 -0.0019
0.0215 -0.0044 -0.0192
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0347 -0.0547 -0.0217
-0.0547 0.0326 -0.0031
-0.0217 -0.0031 0.0020
Total spin-spin coupling tensor J (Hz):
0.0867 -0.0868 -0.1032
-0.0512 -0.0156 0.0073
-0.0987 -0.0071 -0.0352
Diagonalized JT*J matrix:
J[19,24](DSO) -1.221 -1.323 0.578 iso= -0.655
J[19,24](PSO) 1.161 1.276 -0.464 iso= 0.657
J[19,24](FC) 0.027 0.027 0.027 iso= 0.027
J[19,24](SD) -0.008 -0.016 -0.027 iso= -0.017
J[19,24](SD/FC) 0.020 -0.060 0.040 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,24](Total) -0.022 -0.096 0.154 iso= 0.012
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4646
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0313 2.1849 -3.5752
-0.7312 2.1147 -5.2426
0.9993 -0.7827 -0.0429
Paramagnetic contribution to J (Hz):
1.7461 -1.8520 3.2558
1.0481 -1.9185 4.6320
-1.2460 0.2237 0.1566
Fermi-contact contribution to J (Hz):
4.4734 0.0000 0.0000
0.0000 4.4734 0.0000
0.0000 0.0000 4.4734
Spin-dipolar contribution to J (Hz):
0.0934 0.1438 0.0617
0.0107 0.0623 -0.0889
-0.0189 -0.0419 0.1447
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2520 -0.0401 0.0323
-0.0401 0.3962 -0.2010
0.0323 -0.2010 -0.1441
Total spin-spin coupling tensor J (Hz):
4.0296 0.4367 -0.2254
0.2875 5.1280 -0.9005
-0.2333 -0.8019 4.5877
Diagonalized JT*J matrix:
J[20,21](DSO) -1.752 -2.716 4.508 iso= 0.013
J[20,21](PSO) 1.336 2.295 -3.647 iso= -0.005
J[20,21](FC) 4.473 4.473 4.473 iso= 4.473
J[20,21](SD) 0.007 0.121 0.172 iso= 0.100
J[20,21](SD/FC) -0.151 -0.194 0.345 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) 3.914 3.980 5.851 iso= 4.582
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0834
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7302 -0.9981 2.0240
-1.4108 -3.0179 -3.4974
2.2081 -2.1945 0.4461
Paramagnetic contribution to J (Hz):
4.3944 0.9311 -1.9255
1.3633 2.9147 3.0979
-2.0801 1.7840 -0.0145
Fermi-contact contribution to J (Hz):
13.8122 0.0000 0.0000
0.0000 13.8122 0.0000
0.0000 0.0000 13.8122
Spin-dipolar contribution to J (Hz):
0.0516 -0.0202 -0.0002
0.0119 0.0324 0.0509
0.0076 0.0270 -0.0267
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2234 -0.3289 0.6329
-0.3289 0.1552 0.3174
0.6329 0.3174 -0.3785
Total spin-spin coupling tensor J (Hz):
13.7514 -0.4161 0.7312
-0.3646 13.8966 -0.0312
0.7685 -0.0661 13.8387
Diagonalized JT*J matrix:
J[20,22](DSO) -4.049 -4.623 1.370 iso= -2.434
J[20,22](PSO) 4.038 4.302 -1.046 iso= 2.432
J[20,22](FC) 13.812 13.812 13.812 iso= 13.812
J[20,22](SD) 0.002 0.051 0.004 iso= 0.019
J[20,22](SD/FC) -0.832 0.301 0.531 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 12.972 13.844 14.671 iso= 13.829
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3975
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7007 0.0968 0.2757
0.0247 -1.7717 2.6068
1.0303 -0.2757 2.2908
Paramagnetic contribution to J (Hz):
2.5117 -0.0890 -0.3301
-0.0305 1.6160 -2.4779
-1.1265 0.4144 -2.0057
Fermi-contact contribution to J (Hz):
-0.1900 0.0000 0.0000
0.0000 -0.1900 0.0000
0.0000 0.0000 -0.1900
Spin-dipolar contribution to J (Hz):
-0.0139 0.0237 0.0168
0.0105 -0.0046 0.0247
-0.0168 -0.0164 -0.0143
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0715 0.0355 0.2303
0.0355 0.0489 -0.0102
0.2303 -0.0102 -0.1205
Total spin-spin coupling tensor J (Hz):
-0.3214 0.0670 0.1927
0.0402 -0.3014 0.1434
0.1174 0.1121 -0.0398
Diagonalized JT*J matrix:
J[20,23](DSO) 1.747 -2.043 -1.886 iso= -0.727
J[20,23](PSO) -1.616 1.840 1.897 iso= 0.707
J[20,23](FC) -0.190 -0.190 -0.190 iso= -0.190
J[20,23](SD) -0.004 -0.015 -0.013 iso= -0.011
J[20,23](SD/FC) 0.134 0.056 -0.190 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) 0.071 -0.352 -0.382 iso= -0.221
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6452
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3543 0.6338 -2.7593
0.5972 0.1676 -0.9231
0.6291 -0.2459 0.3222
Paramagnetic contribution to J (Hz):
-0.2448 -0.5871 2.5594
-0.5257 -0.2786 0.9007
-0.8179 0.1985 -0.3467
Fermi-contact contribution to J (Hz):
0.1158 0.0000 0.0000
0.0000 0.1158 0.0000
0.0000 0.0000 0.1158
Spin-dipolar contribution to J (Hz):
0.0364 -0.0159 -0.0163
-0.0126 -0.0164 -0.0167
0.0149 0.0141 0.0344
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0396 0.0780 -0.0290
0.0780 -0.0128 -0.0629
-0.0290 -0.0629 0.0525
Total spin-spin coupling tensor J (Hz):
0.2221 0.1088 -0.2452
0.1369 -0.0244 -0.1020
-0.2029 -0.0962 0.1782
Diagonalized JT*J matrix:
J[20,24](DSO) -0.666 -0.246 1.756 iso= 0.281
J[20,24](PSO) 0.515 0.123 -1.508 iso= -0.290
J[20,24](FC) 0.116 0.116 0.116 iso= 0.116
J[20,24](SD) 0.024 0.003 0.027 iso= 0.018
J[20,24](SD/FC) -0.012 -0.070 0.083 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,24](Total) -0.023 -0.074 0.474 iso= 0.125
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4068
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0760 0.1138 -1.9282
-0.5234 -1.1778 1.2473
-0.1972 -0.1015 0.3546
Paramagnetic contribution to J (Hz):
1.0846 -0.1395 1.8114
0.4903 1.1187 -1.1979
0.0817 0.1129 -0.3396
Fermi-contact contribution to J (Hz):
0.2171 0.0000 0.0000
0.0000 0.2171 0.0000
0.0000 0.0000 0.2171
Spin-dipolar contribution to J (Hz):
0.0341 0.0268 0.0248
0.0310 -0.0072 -0.0046
-0.0218 0.0006 0.0146
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0845 -0.0259 0.0534
-0.0259 0.0321 0.0377
0.0534 0.0377 0.0524
Total spin-spin coupling tensor J (Hz):
0.1753 -0.0248 -0.0386
-0.0279 0.1829 0.0825
-0.0839 0.0496 0.2992
Diagonalized JT*J matrix:
J[20,25](DSO) -1.660 -1.290 1.051 iso= -0.633
J[20,25](PSO) 1.575 1.231 -0.943 iso= 0.621
J[20,25](FC) 0.217 0.217 0.217 iso= 0.217
J[20,25](SD) 0.010 0.026 0.005 iso= 0.014
J[20,25](SD/FC) 0.008 -0.032 0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,25](Total) 0.150 0.154 0.353 iso= 0.219
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7762
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7335 5.8848 5.5534
-2.4372 -7.2925 -1.4754
7.4873 5.3569 -0.2198
Paramagnetic contribution to J (Hz):
-1.5813 -5.0865 -3.6717
2.6549 6.8305 1.4856
-5.4883 -4.8951 0.3992
Fermi-contact contribution to J (Hz):
-13.8010 0.0000 0.0000
0.0000 -13.8010 0.0000
0.0000 0.0000 -13.8010
Spin-dipolar contribution to J (Hz):
0.2728 0.4321 0.3551
-0.2485 0.8279 -0.4682
0.5219 0.1107 0.1042
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.8860 -0.4851 -2.5448
-0.4851 -2.7682 1.0704
-2.5448 1.0704 1.8822
Total spin-spin coupling tensor J (Hz):
-11.4900 0.7454 -0.3080
-0.5159 -16.2034 0.6124
-0.0239 1.6429 -11.6352
Diagonalized JT*J matrix:
J[21,22](DSO) -5.211 8.214 -7.782 iso= -1.593
J[21,22](PSO) 3.884 -5.485 7.250 iso= 1.883
J[21,22](FC) -13.801 -13.801 -13.801 iso= -13.801
J[21,22](SD) -0.287 0.622 0.869 iso= 0.402
J[21,22](SD/FC) 4.134 -1.130 -3.003 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) -11.282 -11.580 -16.467 iso= -13.110
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1176
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.1878 1.3841 1.1071
1.6000 0.1257 2.5050
1.4417 3.5917 -2.6998
Paramagnetic contribution to J (Hz):
4.8303 -1.3117 -1.0314
-1.6677 0.0949 -2.1592
-1.4622 -3.2296 2.6566
Fermi-contact contribution to J (Hz):
12.6159 0.0000 0.0000
0.0000 12.6159 0.0000
0.0000 0.0000 12.6159
Spin-dipolar contribution to J (Hz):
-0.0339 0.0186 0.0100
0.0164 -0.0779 -0.0802
-0.0096 -0.0814 -0.0111
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1411 0.4339 0.3700
0.4339 -0.2251 -0.4253
0.3700 -0.4253 0.0840
Total spin-spin coupling tensor J (Hz):
12.3656 0.5249 0.4557
0.3826 12.5335 -0.1597
0.3399 -0.1446 12.6456
Diagonalized JT*J matrix:
J[21,23](DSO) -3.774 -4.347 0.359 iso= -2.587
J[21,23](PSO) 3.783 4.075 -0.276 iso= 2.527
J[21,23](FC) 12.616 12.616 12.616 iso= 12.616
J[21,23](SD) -0.093 0.039 -0.068 iso= -0.041
J[21,23](SD/FC) -0.738 0.363 0.375 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) 11.793 12.746 13.005 iso= 12.515
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4643
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1826 -4.2911 -2.0902
0.9189 1.1516 -0.3428
0.8487 -0.3863 1.2411
Paramagnetic contribution to J (Hz):
-1.7332 3.7611 1.7984
-1.4474 -1.3745 0.4139
-1.1740 0.4735 -1.5889
Fermi-contact contribution to J (Hz):
-0.4618 0.0000 0.0000
0.0000 -0.4618 0.0000
0.0000 0.0000 -0.4618
Spin-dipolar contribution to J (Hz):
0.1327 0.0469 0.0425
-0.0642 0.0757 0.0600
-0.0340 0.0472 0.0257
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3348 -0.4910 -0.2420
-0.4910 -0.1378 -0.0806
-0.2420 -0.0806 -0.1969
Total spin-spin coupling tensor J (Hz):
0.4550 -0.9741 -0.4913
-1.0837 -0.7468 0.0505
-0.6013 0.0538 -0.9808
Diagonalized JT*J matrix:
J[21,24](DSO) 1.469 3.336 -0.230 iso= 1.525
J[21,24](PSO) -1.843 -2.594 -0.259 iso= -1.566
J[21,24](FC) -0.462 -0.462 -0.462 iso= -0.462
J[21,24](SD) -0.008 0.126 0.116 iso= 0.078
J[21,24](SD/FC) -0.114 0.612 -0.497 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,24](Total) -0.958 1.018 -1.332 iso= -0.424
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7524
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6337 -2.4467 -1.2667
-0.5548 -0.3198 1.3032
-0.3271 1.7074 -1.7090
Paramagnetic contribution to J (Hz):
2.6038 2.2344 1.1320
0.3955 0.2445 -1.2639
0.2267 -1.6535 1.5961
Fermi-contact contribution to J (Hz):
-0.1308 0.0000 0.0000
0.0000 -0.1308 0.0000
0.0000 0.0000 -0.1308
Spin-dipolar contribution to J (Hz):
0.0189 0.0646 0.0420
-0.0468 -0.0025 -0.0083
-0.0392 -0.0052 0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0707 0.1353 0.0953
0.1353 -0.1217 -0.2584
0.0953 -0.2584 0.1924
Total spin-spin coupling tensor J (Hz):
-0.2125 -0.0124 0.0026
-0.0708 -0.3303 -0.2274
-0.0443 -0.2096 -0.0508
Diagonalized JT*J matrix:
J[21,25](DSO) -2.659 -1.663 -0.340 iso= -1.554
J[21,25](PSO) 2.515 1.735 0.194 iso= 1.481
J[21,25](FC) -0.131 -0.131 -0.131 iso= -0.131
J[21,25](SD) 0.005 0.014 -0.002 iso= 0.006
J[21,25](SD/FC) 0.338 -0.158 -0.179 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,25](Total) 0.068 -0.204 -0.458 iso= -0.198
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5444
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0828 0.0777 0.7381
-3.7271 3.7785 -1.2226
-2.0695 3.0549 -2.0076
Paramagnetic contribution to J (Hz):
1.8763 -0.5115 -0.8325
3.3557 -3.1915 1.5357
1.9154 -2.7494 1.6941
Fermi-contact contribution to J (Hz):
4.4263 0.0000 0.0000
0.0000 4.4263 0.0000
0.0000 0.0000 4.4263
Spin-dipolar contribution to J (Hz):
0.1356 0.0446 0.0394
-0.1795 0.1336 0.0154
0.0659 0.1256 0.0929
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4753 0.4271 0.0775
0.4271 0.5780 -0.1008
0.0775 -0.1008 -0.1027
Total spin-spin coupling tensor J (Hz):
3.8801 0.0380 0.0225
-0.1238 5.7249 0.2277
-0.0108 0.3302 4.1031
Diagonalized JT*J matrix:
J[22,23](DSO) -2.139 -2.203 4.030 iso= -0.104
J[22,23](PSO) 1.915 1.808 -3.344 iso= 0.126
J[22,23](FC) 4.426 4.426 4.426 iso= 4.426
J[22,23](SD) 0.122 0.082 0.158 iso= 0.121
J[22,23](SD/FC) -0.446 -0.055 0.502 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 3.878 4.057 5.772 iso= 4.569
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6062
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1777 -2.2406 1.5901
0.6807 -2.3653 -0.1945
0.8513 -0.3834 -2.0525
Paramagnetic contribution to J (Hz):
-0.8861 2.1826 -1.5345
-0.7917 2.1911 0.1707
-0.8105 0.3884 1.8839
Fermi-contact contribution to J (Hz):
-2.1999 0.0000 0.0000
0.0000 -2.1999 0.0000
0.0000 0.0000 -2.1999
Spin-dipolar contribution to J (Hz):
-0.0540 -0.0221 0.0174
0.0725 -0.0228 -0.0260
-0.0215 -0.0195 -0.0069
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1261 -0.4364 -0.0684
-0.4364 -0.2559 -0.0718
-0.0684 -0.0718 0.1298
Total spin-spin coupling tensor J (Hz):
-1.8362 -0.5165 0.0045
-0.4750 -2.6529 -0.1216
-0.0491 -0.0862 -2.2455
Diagonalized JT*J matrix:
J[22,24](DSO) 1.207 -2.199 -2.249 iso= -1.080
J[22,24](PSO) -0.933 2.026 2.096 iso= 1.063
J[22,24](FC) -2.200 -2.200 -2.200 iso= -2.200
J[22,24](SD) -0.067 -0.001 -0.016 iso= -0.028
J[22,24](SD/FC) 0.391 0.144 -0.535 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,24](Total) -1.601 -2.230 -2.903 iso= -2.245
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1814
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5272 -1.8348 0.6800
-1.7473 -1.1299 -0.3749
-1.0798 0.8743 -2.6900
Paramagnetic contribution to J (Hz):
0.6322 1.7308 -0.7183
1.6089 1.1063 0.4106
1.0243 -0.8369 2.5884
Fermi-contact contribution to J (Hz):
-1.3934 0.0000 0.0000
0.0000 -1.3934 0.0000
0.0000 0.0000 -1.3934
Spin-dipolar contribution to J (Hz):
0.0173 -0.0066 -0.0056
0.0163 0.0445 0.0216
-0.0097 0.0118 -0.0168
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3111 0.4686 0.3145
0.4686 -0.1879 -0.0695
0.3145 -0.0695 -0.1231
Total spin-spin coupling tensor J (Hz):
-0.9601 0.3579 0.2705
0.3465 -1.5605 -0.0122
0.2493 -0.0202 -1.6350
Diagonalized JT*J matrix:
J[22,25](DSO) -1.987 -1.993 -0.368 iso= -1.449
J[22,25](PSO) 1.966 1.902 0.459 iso= 1.442
J[22,25](FC) -1.393 -1.393 -1.393 iso= -1.393
J[22,25](SD) 0.022 -0.006 0.029 iso= 0.015
J[22,25](SD/FC) 0.654 -0.098 -0.556 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,25](Total) -0.738 -1.588 -1.829 iso= -1.385
-----------------------------------------------------------
NUCLEUS A = H 23 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1049
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4959 3.4097 2.7685
2.7767 -3.3972 1.2743
2.1527 1.1970 -4.1566
Paramagnetic contribution to J (Hz):
1.6838 -3.3089 -2.6873
-2.8121 2.6832 -1.5759
-2.1746 -1.5039 3.6290
Fermi-contact contribution to J (Hz):
17.7997 0.0000 0.0000
0.0000 17.7997 0.0000
0.0000 0.0000 17.7997
Spin-dipolar contribution to J (Hz):
0.3655 -0.1151 -0.0820
-0.0875 0.2113 0.1865
-0.0626 0.1835 0.0918
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1469 0.6334 0.4430
0.6334 0.6088 0.1295
0.4430 0.1295 0.5380
Total spin-spin coupling tensor J (Hz):
17.2062 0.6190 0.4422
0.5105 17.9060 0.0143
0.3585 0.0061 17.9019
Diagonalized JT*J matrix:
J[23,24](DSO) -5.270 -5.070 1.290 iso= -3.017
J[23,24](PSO) 5.114 4.767 -1.885 iso= 2.665
J[23,24](FC) 17.800 17.800 17.800 iso= 17.800
J[23,24](SD) 0.471 -0.043 0.241 iso= 0.223
J[23,24](SD/FC) -1.332 0.439 0.892 iso= -0.000
--------------- --------------- --------------- ---------------
J[23,24](Total) 16.783 17.894 18.338 iso= 17.671
-----------------------------------------------------------
NUCLEUS A = H 23 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4489
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6284 2.7554 2.2733
-2.9535 -2.6935 -1.0057
-2.0710 -0.9493 -2.2016
Paramagnetic contribution to J (Hz):
-2.6895 -3.0217 -2.4562
3.1449 1.7288 0.6504
2.2190 0.5906 1.4520
Fermi-contact contribution to J (Hz):
10.6237 0.0000 0.0000
0.0000 10.6237 0.0000
0.0000 0.0000 10.6237
Spin-dipolar contribution to J (Hz):
0.1655 0.3513 0.2643
-0.3650 -0.0719 0.0703
-0.2555 0.0765 -0.1179
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3769 -0.0073 -0.0078
-0.0073 0.2101 0.0470
-0.0078 0.0470 0.1668
Total spin-spin coupling tensor J (Hz):
11.3511 0.0777 0.0735
-0.1809 9.7971 -0.2381
-0.1153 -0.2352 9.9229
Diagonalized JT*J matrix:
J[23,25](DSO) -3.452 -1.442 3.628 iso= -0.422
J[23,25](PSO) 2.222 0.958 -2.688 iso= 0.164
J[23,25](FC) 10.624 10.624 10.624 iso= 10.624
J[23,25](SD) -0.018 -0.172 0.166 iso= -0.008
J[23,25](SD/FC) 0.239 0.137 -0.376 iso= -0.000
--------------- --------------- --------------- ---------------
J[23,25](Total) 9.614 10.105 11.353 iso= 10.357
-----------------------------------------------------------
NUCLEUS A = H 24 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8796
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-9.4262 -3.0862 -2.2451
4.4720 1.5789 6.0924
3.3399 6.0711 -2.1722
Paramagnetic contribution to J (Hz):
9.2814 2.6807 1.9545
-3.8407 -0.3420 -4.2649
-2.8650 -4.2542 2.2885
Fermi-contact contribution to J (Hz):
3.2917 0.0000 0.0000
0.0000 3.2917 0.0000
0.0000 0.0000 3.2917
Spin-dipolar contribution to J (Hz):
0.7333 -0.8313 -0.6092
0.8072 0.2508 0.3178
0.6017 0.3089 0.0565
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.2406 0.0662 0.0224
0.0662 0.4078 -2.3231
0.0224 -2.3231 1.8328
Total spin-spin coupling tensor J (Hz):
1.6396 -1.1707 -0.8774
1.5047 5.1872 -0.1778
1.0990 -0.1973 5.2973
Diagonalized JT*J matrix:
J[24,25](DSO) -8.648 -6.062 4.690 iso= -3.340
J[24,25](PSO) 8.645 5.016 -2.434 iso= 3.743
J[24,25](FC) 3.292 3.292 3.292 iso= 3.292
J[24,25](SD) 0.719 -0.141 0.462 iso= 0.347
J[24,25](SD/FC) -2.201 3.303 -1.102 iso= 0.000
--------------- --------------- --------------- ---------------
J[24,25](Total) 1.807 5.408 4.908 iso= 4.041
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 3.568 10.099 -0.006 0.094 0.000
11 H 3.568 0.000 17.754 -0.490 0.062 0.000
12 H 10.099 17.754 0.000 10.583 -0.157 0.058
13 H -0.006 -0.490 10.583 0.000 4.496 -2.363
14 H 0.094 0.062 -0.157 4.496 0.000 18.544
15 H 0.000 0.000 0.058 -2.363 18.544 0.000
16 H 0.000 0.000 0.108 -2.215 11.024 2.964
17 H 0.000 -0.160 -0.290 3.062 -0.523 -0.250
18 H 0.018 0.059 -0.190 12.756 -0.616 -0.269
19 H 0.017 0.008 0.014 -0.288 0.000 0.052
20 H 0.000 0.000 -0.032 -0.635 0.000 0.155
21 H 0.000 0.018 0.000 -0.097 0.000 0.000
22 H -0.021 -0.013 -0.077 -0.463 0.034 0.000
23 H 0.000 0.001 0.000 -0.058 -0.013 -0.002
24 H 0.000 0.000 0.000 0.000 0.000 0.000
25 H 0.000 0.000 0.000 0.000 0.000 0.000
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.018 0.017 0.000 0.000
11 H 0.000 -0.160 0.059 0.008 0.000 0.018
12 H 0.108 -0.290 -0.190 0.014 -0.032 0.000
13 H -2.215 3.062 12.756 -0.288 -0.635 -0.097
14 H 11.024 -0.523 -0.616 0.000 0.000 0.000
15 H 2.964 -0.250 -0.269 0.052 0.155 0.000
16 H 0.000 -0.049 -0.001 0.000 0.000 0.000
17 H -0.049 0.000 -13.706 15.283 3.894 -0.601
18 H -0.001 -13.706 0.000 4.036 3.569 0.364
19 H 0.000 15.283 4.036 0.000 -12.955 3.110
20 H 0.000 3.894 3.569 -12.955 0.000 4.582
21 H 0.000 -0.601 0.364 3.110 4.582 0.000
22 H 0.000 -0.233 -0.630 4.989 13.829 -13.110
23 H 0.000 -0.125 -0.000 -0.415 -0.221 12.515
24 H 0.000 0.057 0.000 0.012 0.125 -0.424
25 H 0.000 0.027 0.000 0.000 0.219 -0.198
22 H 23 H 24 H 25 H
10 H -0.021 0.000 0.000 0.000
11 H -0.013 0.001 0.000 0.000
12 H -0.077 0.000 0.000 0.000
13 H -0.463 -0.058 0.000 0.000
14 H 0.034 -0.013 0.000 0.000
15 H 0.000 -0.002 0.000 0.000
16 H 0.000 0.000 0.000 0.000
17 H -0.233 -0.125 0.057 0.027
18 H -0.630 -0.000 0.000 0.000
19 H 4.989 -0.415 0.012 0.000
20 H 13.829 -0.221 0.125 0.219
21 H -13.110 12.515 -0.424 -0.198
22 H 0.000 4.569 -2.245 -1.385
23 H 4.569 0.000 17.671 10.357
24 H -2.245 17.671 0.000 4.041
25 H -1.385 10.357 4.041 0.000
NMR spin-spin coupling calculation done in 13.9 sec
Maximum memory used throughout the entire PROP-calculation: 242.9 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 ... 467.131 sec (= 7.786 min)
Startup calculation ... 9.018 sec (= 0.150 min) 1.9 %
SCF iterations ... 127.435 sec (= 2.124 min) 27.3 %
Property integrals ... 16.148 sec (= 0.269 min) 3.5 %
SCF Response ... 299.365 sec (= 4.989 min) 64.1 %
Property calculations ... 15.164 sec (= 0.253 min) 3.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 7 minutes 47 seconds 898 msec
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