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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:16:44 2026
* Host name: algochem-pc1
* Process ID: 75573
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701044 0.711934 0.034937
C -2.785436 0.149691 -0.772329
C -1.288611 0.145244 -0.590529
C -0.686525 -1.236704 -0.733107
C 0.633309 -1.393608 -0.511752
C 1.455221 -0.181173 -0.127770
C 2.890170 -0.525197 0.181811
C 3.598990 -0.161687 1.264153
C 0.725398 0.619536 0.977263
C -0.790912 0.805397 0.718013
H -4.774567 0.658252 -0.203227
H -3.426086 1.246730 0.957540
H -3.134685 -0.371104 -1.683559
H -0.872237 0.753949 -1.435216
H -1.332366 -2.087591 -1.004944
H 1.119888 -2.379236 -0.593443
H 1.483936 0.476590 -1.035537
H 3.387103 -1.141352 -0.590868
H 4.650201 -0.467401 1.380711
H 3.171018 0.451551 2.072637
H 1.223995 1.603269 1.095320
H 0.873436 0.078183 1.934023
H -1.366462 0.361888 1.556116
H -1.053735 1.882835 0.696722
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021
1 C 6.0000 0 12.011 -5.263711 0.282875 -1.459490
2 C 6.0000 0 12.011 -2.435122 0.274471 -1.115938
3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385371
4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967071
5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450
6 C 6.0000 0 12.011 5.461630 -0.992478 0.343573
7 C 6.0000 0 12.011 6.801105 -0.305544 2.388903
8 C 6.0000 0 12.011 1.370804 1.170753 1.846759
9 C 6.0000 0 12.011 -1.494607 1.521980 1.356848
10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043
11 H 1.0000 0 1.008 -6.474364 2.355978 1.809488
12 H 1.0000 0 1.008 -5.923696 -0.701285 -3.181465
13 H 1.0000 0 1.008 -1.648289 1.424757 -2.712165
14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069
15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121445
16 H 1.0000 0 1.008 2.804233 0.900625 -1.956881
17 H 1.0000 0 1.008 6.400697 -2.156843 -1.116579
18 H 1.0000 0 1.008 8.787606 -0.883260 2.609166
19 H 1.0000 0 1.008 5.992356 0.853308 3.916716
20 H 1.0000 0 1.008 2.313015 3.029739 2.069855
21 H 1.0000 0 1.008 1.650555 0.147744 3.654774
22 H 1.0000 0 1.008 -2.582239 0.683869 2.940633
23 H 1.0000 0 1.008 -1.991271 3.558043 1.316614
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343924698586 0.00000000 0.00000000
C 2 1 0 1.507831587557 127.23825111 0.00000000
C 3 2 1 1.514138802153 112.71069491 130.36946556
C 4 3 2 1.347434112971 118.70554923 184.04371481
C 5 4 3 1.514258941295 118.69094124 0.10927023
C 6 5 4 1.507737225361 112.70284938 175.95721286
C 7 6 5 1.343885976363 127.27394462 229.84904600
C 6 5 4 1.547538188575 109.83848112 46.51812503
C 3 2 1 1.547833467714 114.82645125 3.43225394
H 1 2 3 1.100933912435 120.92982749 179.54579197
H 1 2 3 1.101274243315 122.43109405 359.68054297
H 2 1 3 1.106138512541 118.46995159 180.37342738
H 3 2 1 1.121331892381 106.03264586 245.99888101
H 4 3 2 1.102277024445 119.65523307 3.52901425
H 5 4 3 1.102222798306 121.62538027 179.46023879
H 6 5 4 1.121390940610 106.15719841 291.57277364
H 7 6 5 1.106174591805 114.28140932 50.22516044
H 8 7 6 1.100950218530 120.91508133 180.48067285
H 8 7 6 1.101302526867 122.47257165 0.32631520
H 9 6 5 1.109174034562 108.83835445 191.77654502
H 9 6 5 1.109219553404 107.48474792 77.01665794
H 10 3 2 1.109222553949 107.54126646 50.59382888
H 10 3 2 1.109234817275 108.77552168 295.91421617
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539649624940 0.00000000 0.00000000
C 2 1 0 2.849388756558 127.23825111 0.00000000
C 3 2 1 2.861307664812 112.71069491 130.36946556
C 4 3 2 2.546281457018 118.70554923 184.04371481
C 5 4 3 2.861534694890 118.69094124 0.10927023
C 6 5 4 2.849210437850 112.70284938 175.95721286
C 7 6 5 2.539576450543 127.27394462 229.84904600
C 6 5 4 2.924423358192 109.83848112 46.51812503
C 3 2 1 2.924981354896 114.82645125 3.43225394
H 1 2 3 2.080463586048 120.92982749 179.54579197
H 1 2 3 2.081106718207 122.43109405 359.68054297
H 2 1 3 2.090298854885 118.46995159 180.37342738
H 3 2 1 2.119010181831 106.03264586 245.99888101
H 4 3 2 2.083001699914 119.65523307 3.52901425
H 5 4 3 2.082899227363 121.62538027 179.46023879
H 6 5 4 2.119121766814 106.15719841 291.57277364
H 7 6 5 2.090367034814 114.28140932 50.22516044
H 8 7 6 2.080494400102 120.91508133 180.48067285
H 8 7 6 2.081160166374 122.47257165 0.32631520
H 9 6 5 2.096035160179 108.83835445 191.77654502
H 9 6 5 2.096121178323 107.48474792 77.01665794
H 10 3 2 2.096126848533 107.54126646 50.59382888
H 10 3 2 2.096150022859 108.77552168 295.91421617
---------------------
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
---------------------------------
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
---------------------------------
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
----------------------------------
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
---------------------------------
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
************************************************************
* 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 ... 24
Number of basis functions ... 1452
Number of shells ... 460
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 ... 7362
# of shells in Aux-J ... 1706
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7362
# of shells in Aux-JK ... 1706
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7362
# of shells in Aux-C ... 1706
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460
=> 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 ... 106030
Shell pairs after pre-screening ... 69724
Total number of primitive shell pairs ... 199111
Primitive shell pairs kept ... 102478
la=0 lb=0: 10477 shell pairs
la=1 lb=0: 16788 shell pairs
la=1 lb=1: 6864 shell pairs
la=2 lb=0: 10208 shell pairs
la=2 lb=1: 8267 shell pairs
la=2 lb=2: 2496 shell pairs
la=3 lb=0: 4771 shell pairs
la=3 lb=1: 3853 shell pairs
la=3 lb=2: 2291 shell pairs
la=3 lb=3: 576 shell pairs
la=4 lb=0: 1202 shell pairs
la=4 lb=1: 982 shell pairs
la=4 lb=2: 611 shell pairs
la=4 lb=3: 297 shell pairs
la=4 lb=4: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
:Max Core in MB = 4096.00
MB in use = 91.57
MB left = 4004.43
MB needed = 32.19
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.597730673316 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.909e-06
Time for diagonalization ... 0.197 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.141 sec
Total time needed ... 0.352 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 ... 109480
Total number of batches ... 1722
Average number of points per batch ... 63
Average number of grid points per atom ... 4562
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 8.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 194.1 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 .... 7362
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1452
Nuclear Repulsion ENuc .... 498.5977306733 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 ( 0.5 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.5 sec)
promolecular density results
# of electrons = 73.987057736
EX = -55.175774211
EC = -2.414196001
EX+EC = -57.589970212
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.3 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.8 sec
Maximum memory used throughout the entire GUESS-calculation: 163.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.7979275704256565 0.00e+00 6.72e-04 2.92e-02 1.49e-01 0.700 7.7
2 -388.9228063732845726 -1.25e-01 5.12e-04 1.74e-02 7.09e-02 0.700 7.6
***Turning on AO-DIIS***
3 -388.9677812631089751 -4.50e-02 2.38e-04 5.51e-03 2.20e-02 0.700 7.1
4 -388.9936902260259899 -2.59e-02 4.39e-04 1.05e-02 9.70e-03 0.000 6.8
5 -389.0519884741891588 -5.83e-02 1.05e-04 3.40e-03 6.31e-03 0.000 8.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.0526256683459110 -6.37e-04 4.83e-05 1.18e-03 1.46e-03 9.1
*** Restarting incremental Fock matrix formation ***
7 -389.0526762124424636 -5.05e-05 5.92e-05 1.30e-03 3.05e-04 8.9
8 -389.0526732169087722 3.00e-06 1.85e-05 4.47e-04 8.29e-04 7.4
9 -389.0526821424577406 -8.93e-06 2.16e-05 4.57e-04 3.03e-04 6.9
10 -389.0526816839455364 4.59e-07 5.01e-06 1.24e-04 1.27e-04 7.4
11 -389.0526839207751095 -2.24e-06 3.94e-06 7.41e-05 2.45e-05 7.4
12 -389.0526841358617389 -2.15e-07 1.86e-06 6.89e-05 1.81e-05 6.7
13 -389.0526839677095836 1.68e-07 1.80e-06 7.09e-05 4.75e-06 6.3
14 -389.0526840413439800 -7.36e-08 1.03e-06 3.89e-05 2.93e-06 6.6
15 -389.0526841001341722 -5.88e-08 2.56e-06 1.01e-04 1.34e-06 6.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.05268414635731 Eh -10586.66175 eV
Components:
Nuclear Repulsion : 498.59773067331588 Eh 13567.53401 eV
Electronic Energy : -887.65041481967319 Eh -24154.19576 eV
One Electron Energy: -1511.96482705471612 Eh -41142.65460 eV
Two Electron Energy: 624.31441223504294 Eh 16988.45883 eV
Virial components:
Potential Energy : -775.84881925810498 Eh -21111.91968 eV
Kinetic Energy : 386.79613511174767 Eh 10525.25793 eV
Virial Ratio : 2.00583394928173
DFT components:
N(Alpha) : 37.000048248159 electrons
N(Beta) : 37.000048248159 electrons
N(Total) : 74.000096496317 electrons
E(X) : -56.435363849630 Eh
E(C) : -2.408183746192 Eh
E(XC) : -58.843547595822 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.8790e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0119e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5642e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4592e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3378e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.3212e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.905114 -269.5319
1 2.0000 -9.905091 -269.5312
2 2.0000 -9.894871 -269.2531
3 2.0000 -9.894840 -269.2523
4 2.0000 -9.889721 -269.1130
5 2.0000 -9.889615 -269.1101
6 2.0000 -9.888363 -269.0760
7 2.0000 -9.887753 -269.0594
8 2.0000 -9.881986 -268.9025
9 2.0000 -9.881985 -268.9025
10 2.0000 -0.775262 -21.0960
11 2.0000 -0.727852 -19.8058
12 2.0000 -0.686151 -18.6711
13 2.0000 -0.671324 -18.2677
14 2.0000 -0.640353 -17.4249
15 2.0000 -0.578224 -15.7343
16 2.0000 -0.552576 -15.0364
17 2.0000 -0.498230 -13.5575
18 2.0000 -0.497135 -13.5277
19 2.0000 -0.448070 -12.1926
20 2.0000 -0.441204 -12.0058
21 2.0000 -0.433888 -11.8067
22 2.0000 -0.407058 -11.0766
23 2.0000 -0.406293 -11.0558
24 2.0000 -0.369745 -10.0613
25 2.0000 -0.368488 -10.0271
26 2.0000 -0.354512 -9.6468
27 2.0000 -0.346448 -9.4273
28 2.0000 -0.338146 -9.2014
29 2.0000 -0.326389 -8.8815
30 2.0000 -0.307777 -8.3750
31 2.0000 -0.288508 -7.8507
32 2.0000 -0.280640 -7.6366
33 2.0000 -0.270569 -7.3625
34 2.0000 -0.238046 -6.4776
35 2.0000 -0.231091 -6.2883
36 2.0000 -0.218276 -5.9396
37 0.0000 -0.035972 -0.9788
38 0.0000 -0.034774 -0.9462
39 0.0000 -0.029943 -0.8148
40 0.0000 -0.010161 -0.2765
41 0.0000 -0.000318 -0.0086
42 0.0000 0.002224 0.0605
43 0.0000 0.003667 0.0998
44 0.0000 0.021059 0.5731
45 0.0000 0.021287 0.5792
46 0.0000 0.027675 0.7531
47 0.0000 0.039903 1.0858
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.236328
1 C : -0.118104
2 C : 0.039274
3 C : -0.147187
4 C : -0.143665
5 C : 0.035106
6 C : -0.117006
7 C : -0.236330
8 C : -0.201257
9 C : -0.202036
10 H : 0.104947
11 H : 0.092475
12 H : 0.083792
13 H : 0.094638
14 H : 0.083144
15 H : 0.083150
16 H : 0.094873
17 H : 0.083389
18 H : 0.104864
19 H : 0.092006
20 H : 0.116629
21 H : 0.089914
22 H : 0.087153
23 H : 0.116559
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.234233 s : 3.234233
pz : 0.977211 p : 2.936180
px : 0.982340
py : 0.976629
dz2 : 0.015513 d : 0.060045
dxz : 0.010484
dyz : 0.010571
dx2y2 : 0.016019
dxy : 0.007458
f0 : 0.000465 f : 0.005429
f+1 : 0.000948
f-1 : 0.000924
f+2 : 0.001027
f-2 : 0.000700
f+3 : 0.000934
f-3 : 0.000432
g0 : 0.000028 g : 0.000441
g+1 : 0.000076
g-1 : 0.000034
g+2 : 0.000055
g-2 : 0.000061
g+3 : 0.000074
g-3 : 0.000045
g+4 : 0.000050
g-4 : 0.000017
1 C s : 3.195008 s : 3.195008
pz : 0.960799 p : 2.811336
px : 0.893344
py : 0.957193
dz2 : 0.020345 d : 0.103395
dxz : 0.026923
dyz : 0.011810
dx2y2 : 0.020318
dxy : 0.023999
f0 : 0.000847 f : 0.007894
f+1 : 0.001216
f-1 : 0.000933
f+2 : 0.001641
f-2 : 0.000750
f+3 : 0.001066
f-3 : 0.001440
g0 : 0.000033 g : 0.000472
g+1 : 0.000077
g-1 : 0.000027
g+2 : 0.000053
g-2 : 0.000073
g+3 : 0.000076
g-3 : 0.000042
g+4 : 0.000050
g-4 : 0.000039
2 C s : 3.169508 s : 3.169508
pz : 0.919395 p : 2.622573
px : 0.809769
py : 0.893409
dz2 : 0.028343 d : 0.158932
dxz : 0.033898
dyz : 0.034328
dx2y2 : 0.031492
dxy : 0.030870
f0 : 0.001591 f : 0.009242
f+1 : 0.001016
f-1 : 0.000941
f+2 : 0.001527
f-2 : 0.001071
f+3 : 0.001106
f-3 : 0.001989
g0 : 0.000050 g : 0.000471
g+1 : 0.000044
g-1 : 0.000063
g+2 : 0.000059
g-2 : 0.000057
g+3 : 0.000051
g-3 : 0.000012
g+4 : 0.000066
g-4 : 0.000069
3 C s : 3.215101 s : 3.215101
pz : 0.980741 p : 2.836138
px : 0.919176
py : 0.936220
dz2 : 0.006049 d : 0.087357
dxz : 0.014448
dyz : 0.012280
dx2y2 : 0.025920
dxy : 0.028660
f0 : 0.001099 f : 0.008116
f+1 : 0.000875
f-1 : 0.000650
f+2 : 0.001216
f-2 : 0.000567
f+3 : 0.001186
f-3 : 0.002522
g0 : 0.000018 g : 0.000474
g+1 : 0.000034
g-1 : 0.000023
g+2 : 0.000040
g-2 : 0.000020
g+3 : 0.000078
g-3 : 0.000019
g+4 : 0.000124
g-4 : 0.000118
4 C s : 3.212683 s : 3.212683
pz : 0.968462 p : 2.835636
px : 0.908763
py : 0.958412
dz2 : 0.006157 d : 0.086767
dxz : 0.019280
dyz : 0.009308
dx2y2 : 0.024524
dxy : 0.027498
f0 : 0.000974 f : 0.008105
f+1 : 0.000872
f-1 : 0.000840
f+2 : 0.001103
f-2 : 0.000693
f+3 : 0.001376
f-3 : 0.002247
g0 : 0.000025 g : 0.000474
g+1 : 0.000036
g-1 : 0.000011
g+2 : 0.000040
g-2 : 0.000027
g+3 : 0.000075
g-3 : 0.000020
g+4 : 0.000107
g-4 : 0.000133
5 C s : 3.173475 s : 3.173475
pz : 0.935508 p : 2.623223
px : 0.795570
py : 0.892145
dz2 : 0.030207 d : 0.158474
dxz : 0.027229
dyz : 0.037319
dx2y2 : 0.032845
dxy : 0.030873
f0 : 0.001111 f : 0.009251
f+1 : 0.001115
f-1 : 0.001166
f+2 : 0.001553
f-2 : 0.001193
f+3 : 0.001140
f-3 : 0.001973
g0 : 0.000035 g : 0.000472
g+1 : 0.000031
g-1 : 0.000063
g+2 : 0.000064
g-2 : 0.000060
g+3 : 0.000056
g-3 : 0.000049
g+4 : 0.000060
g-4 : 0.000053
6 C s : 3.193856 s : 3.193856
pz : 0.941587 p : 2.811546
px : 0.909371
py : 0.960588
dz2 : 0.018602 d : 0.103243
dxz : 0.031506
dyz : 0.018846
dx2y2 : 0.015081
dxy : 0.019209
f0 : 0.001367 f : 0.007889
f+1 : 0.001078
f-1 : 0.000899
f+2 : 0.001440
f-2 : 0.001233
f+3 : 0.000817
f-3 : 0.001054
g0 : 0.000057 g : 0.000472
g+1 : 0.000095
g-1 : 0.000013
g+2 : 0.000055
g-2 : 0.000092
g+3 : 0.000049
g-3 : 0.000049
g+4 : 0.000032
g-4 : 0.000030
7 C s : 3.234853 s : 3.234853
pz : 0.959637 p : 2.935687
px : 0.994012
py : 0.982038
dz2 : 0.015242 d : 0.059915
dxz : 0.012714
dyz : 0.013652
dx2y2 : 0.011088
dxy : 0.007219
f0 : 0.001006 f : 0.005434
f+1 : 0.000805
f-1 : 0.000893
f+2 : 0.000843
f-2 : 0.000983
f+3 : 0.000385
f-3 : 0.000520
g0 : 0.000056 g : 0.000441
g+1 : 0.000089
g-1 : 0.000011
g+2 : 0.000063
g-2 : 0.000097
g+3 : 0.000042
g-3 : 0.000035
g+4 : 0.000015
g-4 : 0.000033
8 C s : 3.267547 s : 3.267547
pz : 0.974194 p : 2.810092
px : 0.871476
py : 0.964422
dz2 : 0.023325 d : 0.116097
dxz : 0.022019
dyz : 0.017202
dx2y2 : 0.022261
dxy : 0.031292
f0 : 0.000874 f : 0.007092
f+1 : 0.000945
f-1 : 0.001068
f+2 : 0.001379
f-2 : 0.000604
f+3 : 0.001123
f-3 : 0.001099
g0 : 0.000035 g : 0.000429
g+1 : 0.000033
g-1 : 0.000069
g+2 : 0.000062
g-2 : 0.000051
g+3 : 0.000044
g-3 : 0.000024
g+4 : 0.000048
g-4 : 0.000064
9 C s : 3.267223 s : 3.267223
pz : 0.941450 p : 2.811076
px : 0.888476
py : 0.981150
dz2 : 0.021133 d : 0.116226
dxz : 0.031004
dyz : 0.013956
dx2y2 : 0.025838
dxy : 0.024295
f0 : 0.001165 f : 0.007083
f+1 : 0.001017
f-1 : 0.000890
f+2 : 0.001100
f-2 : 0.000898
f+3 : 0.000712
f-3 : 0.001300
g0 : 0.000048 g : 0.000428
g+1 : 0.000046
g-1 : 0.000043
g+2 : 0.000070
g-2 : 0.000054
g+3 : 0.000027
g-3 : 0.000027
g+4 : 0.000050
g-4 : 0.000064
10 H s : 0.847980 s : 0.847980
pz : 0.013316 p : 0.043273
px : 0.013024
py : 0.016934
dz2 : 0.000291 d : 0.003771
dxz : 0.001375
dyz : 0.000092
dx2y2 : 0.000564
dxy : 0.001450
f0 : 0.000003 f : 0.000029
f+1 : 0.000003
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000001
f-3 : 0.000013
11 H s : 0.857429 s : 0.857429
pz : 0.015805 p : 0.046181
px : 0.013749
py : 0.016626
dz2 : 0.001198 d : 0.003886
dxz : 0.000995
dyz : 0.000767
dx2y2 : 0.000533
dxy : 0.000393
f0 : 0.000011 f : 0.000029
f+1 : 0.000004
f-1 : 0.000002
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000001
12 H s : 0.868566 s : 0.868566
pz : 0.014655 p : 0.043864
px : 0.011860
py : 0.017349
dz2 : 0.001118 d : 0.003749
dxz : 0.000911
dyz : 0.000770
dx2y2 : 0.000540
dxy : 0.000410
f0 : 0.000011 f : 0.000029
f+1 : 0.000003
f-1 : 0.000002
f+2 : 0.000007
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.850819 s : 0.850819
pz : 0.016386 p : 0.050112
px : 0.017919
py : 0.015807
dz2 : 0.001545 d : 0.004392
dxz : 0.000724
dyz : 0.000518
dx2y2 : 0.001073
dxy : 0.000532
f0 : 0.000012 f : 0.000039
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000009
f-2 : 0.000005
f+3 : 0.000002
f-3 : 0.000004
14 H s : 0.868761 s : 0.868761
pz : 0.018379 p : 0.044241
px : 0.013058
py : 0.012804
dz2 : 0.000419 d : 0.003826
dxz : 0.000634
dyz : 0.000729
dx2y2 : 0.001385
dxy : 0.000659
f0 : 0.000003 f : 0.000029
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000003
f-3 : 0.000008
15 H s : 0.868712 s : 0.868712
pz : 0.018148 p : 0.044281
px : 0.012805
py : 0.013328
dz2 : 0.000237 d : 0.003828
dxz : 0.000413
dyz : 0.001084
dx2y2 : 0.001172
dxy : 0.000923
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000010
16 H s : 0.850845 s : 0.850845
pz : 0.016205 p : 0.049857
px : 0.018038
py : 0.015613
dz2 : 0.001353 d : 0.004387
dxz : 0.001182
dyz : 0.000532
dx2y2 : 0.000563
dxy : 0.000756
f0 : 0.000011 f : 0.000039
f+1 : 0.000005
f-1 : 0.000004
f+2 : 0.000005
f-2 : 0.000010
f+3 : 0.000002
f-3 : 0.000001
17 H s : 0.868878 s : 0.868878
pz : 0.013645 p : 0.043948
px : 0.012856
py : 0.017448
dz2 : 0.001206 d : 0.003756
dxz : 0.000608
dyz : 0.000645
dx2y2 : 0.000744
dxy : 0.000553
f0 : 0.000007 f : 0.000029
f+1 : 0.000004
f-1 : 0.000004
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000003
18 H s : 0.848135 s : 0.848135
pz : 0.012797 p : 0.043202
px : 0.013580
py : 0.016825
dz2 : 0.000245 d : 0.003771
dxz : 0.001325
dyz : 0.000195
dx2y2 : 0.000743
dxy : 0.001263
f0 : 0.000003 f : 0.000029
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000007
f-3 : 0.000007
19 H s : 0.857872 s : 0.857872
pz : 0.013739 p : 0.046199
px : 0.015329
py : 0.017131
dz2 : 0.001251 d : 0.003894
dxz : 0.000733
dyz : 0.000672
dx2y2 : 0.000702
dxy : 0.000537
f0 : 0.000008 f : 0.000029
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000008
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000003
20 H s : 0.837914 s : 0.837914
pz : 0.014013 p : 0.041208
px : 0.014571
py : 0.012624
dz2 : 0.000233 d : 0.004211
dxz : 0.000357
dyz : 0.001464
dx2y2 : 0.001311
dxy : 0.000847
f0 : 0.000006 f : 0.000038
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000006
f-2 : 0.000006
f+3 : 0.000003
f-3 : 0.000014
21 H s : 0.861414 s : 0.861414
pz : 0.015131 p : 0.044253
px : 0.016484
py : 0.012639
dz2 : 0.001330 d : 0.004379
dxz : 0.001273
dyz : 0.000707
dx2y2 : 0.000620
dxy : 0.000450
f0 : 0.000013 f : 0.000039
f+1 : 0.000007
f-1 : 0.000003
f+2 : 0.000007
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000002
22 H s : 0.863846 s : 0.863846
pz : 0.014878 p : 0.044555
px : 0.016961
py : 0.012717
dz2 : 0.001485 d : 0.004406
dxz : 0.000710
dyz : 0.000681
dx2y2 : 0.001083
dxy : 0.000447
f0 : 0.000011 f : 0.000039
f+1 : 0.000005
f-1 : 0.000003
f+2 : 0.000011
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000002
23 H s : 0.837594 s : 0.837594
pz : 0.013990 p : 0.041578
px : 0.015301
py : 0.012287
dz2 : 0.000221 d : 0.004231
dxz : 0.000108
dyz : 0.001710
dx2y2 : 0.000777
dxy : 0.001415
f0 : 0.000006 f : 0.000038
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000010
f-2 : 0.000001
f+3 : 0.000009
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.249200
1 C : 0.085919
2 C : -0.055103
3 C : 0.120618
4 C : 0.120725
5 C : -0.055283
6 C : 0.085760
7 C : 0.249153
8 C : 0.169645
9 C : 0.169892
10 H : -0.109702
11 H : -0.111967
12 H : -0.082877
13 H : -0.047539
14 H : -0.086806
15 H : -0.086837
16 H : -0.047447
17 H : -0.082822
18 H : -0.109691
19 H : -0.111867
20 H : -0.065841
21 H : -0.065533
22 H : -0.065829
23 H : -0.065766
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.619535 s : 2.619535
pz : 0.931223 p : 2.760743
px : 0.982333
py : 0.847187
dz2 : 0.086795 d : 0.337559
dxz : 0.066679
dyz : 0.059567
dx2y2 : 0.085147
dxy : 0.039372
f0 : 0.002571 f : 0.031192
f+1 : 0.007222
f-1 : 0.004124
f+2 : 0.004901
f-2 : 0.004872
f+3 : 0.004937
f-3 : 0.002566
g0 : 0.000090 g : 0.001772
g+1 : 0.000205
g-1 : 0.000236
g+2 : 0.000128
g-2 : 0.000331
g+3 : 0.000290
g-3 : 0.000149
g+4 : 0.000187
g-4 : 0.000156
1 C s : 2.609511 s : 2.609511
pz : 0.927992 p : 2.720773
px : 0.959975
py : 0.832807
dz2 : 0.100813 d : 0.534217
dxz : 0.139433
dyz : 0.061266
dx2y2 : 0.114893
dxy : 0.117811
f0 : 0.005153 f : 0.047082
f+1 : 0.009136
f-1 : 0.004334
f+2 : 0.008250
f-2 : 0.005148
f+3 : 0.006315
f-3 : 0.008745
g0 : 0.000139 g : 0.002497
g+1 : 0.000305
g-1 : 0.000220
g+2 : 0.000203
g-2 : 0.000370
g+3 : 0.000414
g-3 : 0.000142
g+4 : 0.000307
g-4 : 0.000398
2 C s : 2.539332 s : 2.539332
pz : 0.902832 p : 2.740618
px : 0.920916
py : 0.916871
dz2 : 0.129369 d : 0.703589
dxz : 0.130884
dyz : 0.142776
dx2y2 : 0.161263
dxy : 0.139297
f0 : 0.010665 f : 0.069430
f+1 : 0.008466
f-1 : 0.007166
f+2 : 0.010904
f-2 : 0.009178
f+3 : 0.009135
f-3 : 0.013916
g0 : 0.000210 g : 0.002133
g+1 : 0.000258
g-1 : 0.000194
g+2 : 0.000228
g-2 : 0.000199
g+3 : 0.000309
g-3 : 0.000112
g+4 : 0.000325
g-4 : 0.000299
3 C s : 2.600207 s : 2.600207
pz : 0.792311 p : 2.714659
px : 1.006180
py : 0.916168
dz2 : 0.039127 d : 0.511971
dxz : 0.069883
dyz : 0.068510
dx2y2 : 0.140878
dxy : 0.193573
f0 : 0.003448 f : 0.050086
f+1 : 0.003826
f-1 : 0.003127
f+2 : 0.009927
f-2 : 0.003254
f+3 : 0.008784
f-3 : 0.017720
g0 : 0.000163 g : 0.002459
g+1 : 0.000344
g-1 : 0.000218
g+2 : 0.000314
g-2 : 0.000229
g+3 : 0.000210
g-3 : 0.000111
g+4 : 0.000433
g-4 : 0.000437
4 C s : 2.600214 s : 2.600214
pz : 0.791756 p : 2.714676
px : 0.999083
py : 0.923837
dz2 : 0.047002 d : 0.511843
dxz : 0.085948
dyz : 0.049495
dx2y2 : 0.147813
dxy : 0.181585
f0 : 0.002729 f : 0.050084
f+1 : 0.003933
f-1 : 0.004095
f+2 : 0.008533
f-2 : 0.004844
f+3 : 0.009496
f-3 : 0.016454
g0 : 0.000218 g : 0.002459
g+1 : 0.000351
g-1 : 0.000150
g+2 : 0.000264
g-2 : 0.000282
g+3 : 0.000197
g-3 : 0.000163
g+4 : 0.000271
g-4 : 0.000563
5 C s : 2.539332 s : 2.539332
pz : 0.905745 p : 2.740599
px : 0.918079
py : 0.916776
dz2 : 0.123915 d : 0.703775
dxz : 0.120929
dyz : 0.148477
dx2y2 : 0.157657
dxy : 0.152797
f0 : 0.008495 f : 0.069443
f+1 : 0.008917
f-1 : 0.008369
f+2 : 0.011226
f-2 : 0.008808
f+3 : 0.009221
f-3 : 0.014409
g0 : 0.000204 g : 0.002134
g+1 : 0.000223
g-1 : 0.000174
g+2 : 0.000236
g-2 : 0.000188
g+3 : 0.000236
g-3 : 0.000259
g+4 : 0.000345
g-4 : 0.000268
6 C s : 2.609491 s : 2.609491
pz : 0.957810 p : 2.720850
px : 0.935195
py : 0.827846
dz2 : 0.102794 d : 0.534315
dxz : 0.153886
dyz : 0.090851
dx2y2 : 0.089078
dxy : 0.097706
f0 : 0.008286 f : 0.047084
f+1 : 0.007203
f-1 : 0.005180
f+2 : 0.008943
f-2 : 0.005524
f+3 : 0.006303
f-3 : 0.005646
g0 : 0.000237 g : 0.002498
g+1 : 0.000311
g-1 : 0.000202
g+2 : 0.000464
g-2 : 0.000341
g+3 : 0.000242
g-3 : 0.000214
g+4 : 0.000223
g-4 : 0.000265
7 C s : 2.619549 s : 2.619549
pz : 0.952816 p : 2.760792
px : 0.959380
py : 0.848595
dz2 : 0.087457 d : 0.337545
dxz : 0.084774
dyz : 0.072310
dx2y2 : 0.060709
dxy : 0.032294
f0 : 0.005629 f : 0.031190
f+1 : 0.005677
f-1 : 0.004969
f+2 : 0.005988
f-2 : 0.004272
f+3 : 0.002813
f-3 : 0.001842
g0 : 0.000207 g : 0.001772
g+1 : 0.000179
g-1 : 0.000220
g+2 : 0.000415
g-2 : 0.000301
g+3 : 0.000169
g-3 : 0.000089
g+4 : 0.000053
g-4 : 0.000139
8 C s : 2.536126 s : 2.536126
pz : 0.898832 p : 2.706938
px : 0.884191
py : 0.923915
dz2 : 0.113980 d : 0.534044
dxz : 0.103701
dyz : 0.083682
dx2y2 : 0.112242
dxy : 0.120439
f0 : 0.006403 f : 0.051909
f+1 : 0.007473
f-1 : 0.007171
f+2 : 0.009244
f-2 : 0.006063
f+3 : 0.008080
f-3 : 0.007475
g0 : 0.000076 g : 0.001337
g+1 : 0.000197
g-1 : 0.000131
g+2 : 0.000178
g-2 : 0.000112
g+3 : 0.000179
g-3 : 0.000146
g+4 : 0.000124
g-4 : 0.000194
9 C s : 2.536157 s : 2.536157
pz : 0.889263 p : 2.706940
px : 0.890405
py : 0.927272
dz2 : 0.112437 d : 0.533778
dxz : 0.133249
dyz : 0.070307
dx2y2 : 0.125715
dxy : 0.092071
f0 : 0.007781 f : 0.051897
f+1 : 0.008278
f-1 : 0.006823
f+2 : 0.007053
f-2 : 0.008034
f+3 : 0.005356
f-3 : 0.008573
g0 : 0.000196 g : 0.001337
g+1 : 0.000155
g-1 : 0.000085
g+2 : 0.000205
g-2 : 0.000159
g+3 : 0.000117
g-3 : 0.000133
g+4 : 0.000074
g-4 : 0.000211
10 H s : 0.811658 s : 0.811658
pz : 0.063880 p : 0.238350
px : 0.108676
py : 0.065793
dz2 : 0.006014 d : 0.058096
dxz : 0.019393
dyz : 0.001031
dx2y2 : 0.012683
dxy : 0.018975
f0 : 0.000171 f : 0.001599
f+1 : 0.000269
f-1 : 0.000024
f+2 : 0.000326
f-2 : 0.000061
f+3 : 0.000254
f-3 : 0.000494
11 H s : 0.803750 s : 0.803750
pz : 0.100824 p : 0.248002
px : 0.067935
py : 0.079243
dz2 : 0.017872 d : 0.058621
dxz : 0.014720
dyz : 0.014041
dx2y2 : 0.006450
dxy : 0.005539
f0 : 0.000437 f : 0.001594
f+1 : 0.000239
f-1 : 0.000283
f+2 : 0.000292
f-2 : 0.000251
f+3 : 0.000035
f-3 : 0.000057
12 H s : 0.792334 s : 0.792334
pz : 0.098710 p : 0.229536
px : 0.057487
py : 0.073339
dz2 : 0.017736 d : 0.059392
dxz : 0.014944
dyz : 0.013907
dx2y2 : 0.007000
dxy : 0.005804
f0 : 0.000413 f : 0.001615
f+1 : 0.000249
f-1 : 0.000271
f+2 : 0.000316
f-2 : 0.000257
f+3 : 0.000042
f-3 : 0.000068
13 H s : 0.742293 s : 0.742293
pz : 0.089985 p : 0.239124
px : 0.070206
py : 0.078934
dz2 : 0.020330 d : 0.064455
dxz : 0.011859
dyz : 0.012760
dx2y2 : 0.012286
dxy : 0.007220
f0 : 0.000394 f : 0.001665
f+1 : 0.000171
f-1 : 0.000272
f+2 : 0.000366
f-2 : 0.000254
f+3 : 0.000068
f-3 : 0.000140
14 H s : 0.794432 s : 0.794432
pz : 0.069878 p : 0.231519
px : 0.072675
py : 0.088966
dz2 : 0.006288 d : 0.059216
dxz : 0.007984
dyz : 0.011268
dx2y2 : 0.020073
dxy : 0.013604
f0 : 0.000138 f : 0.001639
f+1 : 0.000124
f-1 : 0.000183
f+2 : 0.000100
f-2 : 0.000301
f+3 : 0.000305
f-3 : 0.000487
15 H s : 0.794434 s : 0.794434
pz : 0.066605 p : 0.231537
px : 0.063324
py : 0.101608
dz2 : 0.004498 d : 0.059227
dxz : 0.004482
dyz : 0.015179
dx2y2 : 0.018825
dxy : 0.016243
f0 : 0.000207 f : 0.001639
f+1 : 0.000059
f-1 : 0.000136
f+2 : 0.000121
f-2 : 0.000252
f+3 : 0.000287
f-3 : 0.000577
16 H s : 0.742367 s : 0.742367
pz : 0.096507 p : 0.238991
px : 0.060323
py : 0.082161
dz2 : 0.019507 d : 0.064424
dxz : 0.015074
dyz : 0.014234
dx2y2 : 0.007143
dxy : 0.008465
f0 : 0.000412 f : 0.001665
f+1 : 0.000198
f-1 : 0.000329
f+2 : 0.000244
f-2 : 0.000347
f+3 : 0.000079
f-3 : 0.000055
17 H s : 0.792304 s : 0.792304
pz : 0.085989 p : 0.229512
px : 0.064687
py : 0.078836
dz2 : 0.016882 d : 0.059391
dxz : 0.011383
dyz : 0.012274
dx2y2 : 0.009858
dxy : 0.008994
f0 : 0.000278 f : 0.001615
f+1 : 0.000204
f-1 : 0.000275
f+2 : 0.000349
f-2 : 0.000263
f+3 : 0.000094
f-3 : 0.000152
18 H s : 0.811635 s : 0.811635
pz : 0.059009 p : 0.238359
px : 0.108851
py : 0.070499
dz2 : 0.004742 d : 0.058098
dxz : 0.019456
dyz : 0.002080
dx2y2 : 0.014278
dxy : 0.017541
f0 : 0.000209 f : 0.001599
f+1 : 0.000190
f-1 : 0.000041
f+2 : 0.000265
f-2 : 0.000131
f+3 : 0.000383
f-3 : 0.000380
19 H s : 0.803858 s : 0.803858
pz : 0.088470 p : 0.247818
px : 0.075067
py : 0.084281
dz2 : 0.017719 d : 0.058598
dxz : 0.011247
dyz : 0.012520
dx2y2 : 0.009159
dxy : 0.007952
f0 : 0.000325 f : 0.001593
f+1 : 0.000186
f-1 : 0.000291
f+2 : 0.000345
f-2 : 0.000254
f+3 : 0.000073
f-3 : 0.000119
20 H s : 0.770031 s : 0.770031
pz : 0.062521 p : 0.231893
px : 0.069282
py : 0.100091
dz2 : 0.004466 d : 0.062252
dxz : 0.004188
dyz : 0.019289
dx2y2 : 0.018946
dxy : 0.015364
f0 : 0.000225 f : 0.001664
f+1 : 0.000063
f-1 : 0.000145
f+2 : 0.000200
f-2 : 0.000227
f+3 : 0.000267
f-3 : 0.000538
21 H s : 0.764704 s : 0.764704
pz : 0.098768 p : 0.235992
px : 0.061269
py : 0.075955
dz2 : 0.020539 d : 0.063161
dxz : 0.016141
dyz : 0.014723
dx2y2 : 0.006354
dxy : 0.005404
f0 : 0.000521 f : 0.001676
f+1 : 0.000272
f-1 : 0.000295
f+2 : 0.000252
f-2 : 0.000258
f+3 : 0.000029
f-3 : 0.000049
22 H s : 0.764714 s : 0.764714
pz : 0.089033 p : 0.236261
px : 0.075129
py : 0.072099
dz2 : 0.019750 d : 0.063179
dxz : 0.012722
dyz : 0.012305
dx2y2 : 0.011596
dxy : 0.006805
f0 : 0.000391 f : 0.001676
f+1 : 0.000280
f-1 : 0.000179
f+2 : 0.000395
f-2 : 0.000234
f+3 : 0.000109
f-3 : 0.000088
23 H s : 0.769958 s : 0.769958
pz : 0.061170 p : 0.231883
px : 0.061970
py : 0.108742
dz2 : 0.004443 d : 0.062261
dxz : 0.000827
dyz : 0.021940
dx2y2 : 0.015250
dxy : 0.019801
f0 : 0.000229 f : 0.001664
f+1 : 0.000047
f-1 : 0.000158
f+2 : 0.000340
f-2 : 0.000051
f+3 : 0.000423
f-3 : 0.000416
*****************************
* 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 6.2363 6.0000 -0.2363 3.9247 3.9247 -0.0000
1 C 6.1181 6.0000 -0.1181 3.9314 3.9314 -0.0000
2 C 5.9607 6.0000 0.0393 3.7768 3.7768 -0.0000
3 C 6.1472 6.0000 -0.1472 3.9322 3.9322 -0.0000
4 C 6.1437 6.0000 -0.1437 3.9279 3.9279 -0.0000
5 C 5.9649 6.0000 0.0351 3.7776 3.7776 0.0000
6 C 6.1170 6.0000 -0.1170 3.9303 3.9303 -0.0000
7 C 6.2363 6.0000 -0.2363 3.9245 3.9245 0.0000
8 C 6.2013 6.0000 -0.2013 3.8366 3.8366 -0.0000
9 C 6.2020 6.0000 -0.2020 3.8435 3.8435 -0.0000
10 H 0.8951 1.0000 0.1049 1.0215 1.0215 0.0000
11 H 0.9075 1.0000 0.0925 1.0385 1.0385 -0.0000
12 H 0.9162 1.0000 0.0838 1.0340 1.0340 -0.0000
13 H 0.9054 1.0000 0.0946 1.0277 1.0277 -0.0000
14 H 0.9169 1.0000 0.0831 1.0408 1.0408 0.0000
15 H 0.9169 1.0000 0.0831 1.0405 1.0405 0.0000
16 H 0.9051 1.0000 0.0949 1.0274 1.0274 -0.0000
17 H 0.9166 1.0000 0.0834 1.0342 1.0342 -0.0000
18 H 0.8951 1.0000 0.1049 1.0212 1.0212 0.0000
19 H 0.9080 1.0000 0.0920 1.0386 1.0386 0.0000
20 H 0.8834 1.0000 0.1166 1.0018 1.0018 -0.0000
21 H 0.9101 1.0000 0.0899 1.0281 1.0281 -0.0000
22 H 0.9128 1.0000 0.0872 1.0295 1.0295 0.0000
23 H 0.8834 1.0000 0.1166 1.0030 1.0030 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8709 B( 0-C , 10-H ) : 0.9824 B( 0-C , 11-H ) : 0.9890
B( 1-C , 2-C ) : 0.9842 B( 1-C , 12-H ) : 0.9890 B( 2-C , 3-C ) : 0.9706
B( 2-C , 9-C ) : 0.8877 B( 2-C , 13-H ) : 0.9286 B( 3-C , 4-C ) : 1.8520
B( 3-C , 14-H ) : 0.9905 B( 4-C , 5-C ) : 0.9692 B( 4-C , 15-H ) : 0.9906
B( 5-C , 6-C ) : 0.9848 B( 5-C , 8-C ) : 0.8876 B( 5-C , 16-H ) : 0.9284
B( 6-C , 7-C ) : 1.8705 B( 6-C , 17-H ) : 0.9891 B( 7-C , 18-H ) : 0.9822
B( 7-C , 19-H ) : 0.9895 B( 8-C , 9-C ) : 0.9164 B( 8-C , 20-H ) : 0.9930
B( 8-C , 21-H ) : 0.9789 B( 9-C , 22-H ) : 0.9794 B( 9-C , 23-H ) : 0.9943
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 58 sec
Total time .... 118.221 sec
Sum of individual times .... 112.516 sec ( 95.2%)
SCF preparation .... 0.811 sec ( 0.7%)
Fock matrix formation .... 99.760 sec ( 84.4%)
Startup .... 0.339 sec ( 0.3% of F)
Split-RI-J .... 82.344 sec ( 82.5% of F)
XC integration .... 21.208 sec ( 21.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.477 sec ( 11.7% of XC)
Density eval. .... 7.011 sec ( 33.1% of XC)
XC-Functional eval. .... 0.082 sec ( 0.4% of XC)
XC-Potential eval. .... 9.102 sec ( 42.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.120 sec ( 0.9%)
Total Energy calculation .... 0.523 sec ( 0.4%)
Population analysis .... 0.510 sec ( 0.4%)
Orbital Transformation .... 1.114 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.571 sec ( 3.9%)
SOSCF solution .... 4.107 sec ( 3.5%)
Finished LeanSCF after 118.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 210.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
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 ( 14 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 14 nuclei)
Geometric perturbations ... NO ( 24 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0078, -0.1652, 0.1192)
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 ( 6.2 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 5.8 sec)
Property integrals calculated in 12.3 sec
Maximum memory used throughout the entire PROPINT-calculation: 216.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.052684146357
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
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 ... 0.007832 -0.165225 0.119174
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... YES ( 36 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 36
Total number of triplet perturbations ... 84
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 ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 36
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.1773e-17 ( 3.3 sec 36/ 36 done)
CP-SCF equations solved in 3.4 sec
Response densities calculated in 2.0 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 84
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 7.6028e-01 ( 43.9 sec 0/ 84 done)
ITERATION 1: ||err||_max = 8.4979e-02 ( 43.7 sec 0/ 84 done)
ITERATION 2: ||err||_max = 2.2912e-02 ( 47.8 sec 0/ 84 done)
ITERATION 3: ||err||_max = 1.9536e-03 ( 47.3 sec 1/ 84 done)
ITERATION 4: ||err||_max = 2.4954e-04 ( 43.8 sec 72/ 84 done)
ITERATION 5: ||err||_max = 4.8585e-05 ( 5.8 sec 84/ 84 done)
CP-SCF equations solved in 232.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2896.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
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 ... 0.007832 -0.165225 0.119174
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 ( 14 nuclei, 66 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 : -389.0526841463573078 Eh
Basis : AO
X Y Z
Electronic contribution: 0.130440117 -2.035721035 -2.214479737
Nuclear contribution : -0.101873648 2.149011196 2.123449133
-----------------------------------------
Total Dipole Moment : 0.028566469 0.113290161 -0.091030604
-----------------------------------------
Magnitude (a.u.) : 0.148112371
Magnitude (Debye) : 0.376471729
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.122842 0.023140 0.020286
Rotational constants in MHz : 3682.712497 693.709613 608.146895
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000287 -0.024563 0.146061
x,y,z [Debye]: 0.000730 -0.062435 0.371258
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 66
----
Number of nuclear pairs to calculate DSO terms: 66
Number of nuclear pairs to calculate PSO terms: 66
Number of nuclear pairs to calculate FC terms: 66
Number of nuclear pairs to calculate SD terms: 66
Number of nuclear pairs to calculate SD/FC terms: 66
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 1.0 sec)
Processing PSO nuclear pairs ... done ( 2.1 sec)
Processing SD/FC nuclear pairs ... done ( 4.1 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8741
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5153 1.2658 2.7435
6.1936 -5.6845 2.2084
10.8739 1.5147 -2.4541
Paramagnetic contribution to J (Hz):
2.7700 -1.0245 -1.9966
-5.3030 5.0220 -1.1388
-9.0567 -0.5376 3.0924
Fermi-contact contribution to J (Hz):
2.2720 0.0000 0.0000
0.0000 2.2720 0.0000
0.0000 0.0000 2.2720
Spin-dipolar contribution to J (Hz):
0.6017 -0.6307 -0.9393
0.4091 0.0509 0.4265
0.7873 0.2852 0.4051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.7987 0.5807 0.2126
0.5807 2.1115 -2.3722
0.2126 -2.3722 -0.3124
Total spin-spin coupling tensor J (Hz):
2.3296 0.1913 0.0202
1.8804 3.7720 -0.8761
2.8171 -1.1099 3.0031
Diagonalized JT*J matrix:
J[10,11](DSO) -8.003 -6.486 4.836 iso= -3.218
J[10,11](PSO) 8.073 5.254 -2.443 iso= 3.628
J[10,11](FC) 2.272 2.272 2.272 iso= 2.272
J[10,11](SD) 0.722 -0.173 0.509 iso= 0.353
J[10,11](SD/FC) -2.173 3.589 -1.415 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 0.890 4.456 3.758 iso= 3.035
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4372
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5432 -0.0303 -0.0001
-3.7631 -0.6787 0.7752
-6.2427 1.3241 -0.1401
Paramagnetic contribution to J (Hz):
0.2731 -0.6842 -1.1520
3.3398 0.3844 -0.5017
5.5710 -1.0921 -0.0622
Fermi-contact contribution to J (Hz):
11.4529 0.0000 0.0000
0.0000 11.4529 0.0000
0.0000 0.0000 11.4529
Spin-dipolar contribution to J (Hz):
0.0751 0.1630 0.3028
-0.2881 -0.0973 0.0917
-0.4431 0.1544 0.0226
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0309 0.1737 0.2415
0.1737 0.0412 -0.0933
0.2415 -0.0933 -0.0103
Total spin-spin coupling tensor J (Hz):
11.2271 -0.3777 -0.6078
-0.5377 11.1025 0.2719
-0.8732 0.2931 11.2629
Diagonalized JT*J matrix:
J[10,12](DSO) -3.658 -1.460 3.756 iso= -0.454
J[10,12](PSO) 2.437 0.966 -2.807 iso= 0.198
J[10,12](FC) 11.453 11.453 11.453 iso= 11.453
J[10,12](SD) -0.005 -0.175 0.181 iso= 0.000
J[10,12](SD/FC) 0.241 0.113 -0.354 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 10.467 10.896 12.229 iso= 11.198
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0933
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5801 -0.1305 -0.1806
1.1675 -2.4821 -0.2312
-2.4072 0.1240 -2.1779
Paramagnetic contribution to J (Hz):
-0.4345 0.1429 0.1355
-1.1914 2.3713 0.2490
2.2898 -0.1128 2.1098
Fermi-contact contribution to J (Hz):
-3.0911 0.0000 0.0000
0.0000 -3.0911 0.0000
0.0000 0.0000 -3.0911
Spin-dipolar contribution to J (Hz):
0.0374 0.0032 -0.0037
0.0164 0.0250 0.0147
-0.0026 0.0559 0.0110
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6324 -0.1466 -0.2539
-0.1466 0.1203 0.4200
-0.2539 0.4200 0.5120
Total spin-spin coupling tensor J (Hz):
-3.5404 -0.1310 -0.3027
-0.1541 -3.0566 0.4525
-0.3739 0.4870 -2.6362
Diagonalized JT*J matrix:
J[10,13](DSO) -1.698 -1.841 -0.541 iso= -1.360
J[10,13](PSO) 1.682 1.751 0.614 iso= 1.349
J[10,13](FC) -3.091 -3.091 -3.091 iso= -3.091
J[10,13](SD) 0.045 -0.002 0.031 iso= 0.024
J[10,13](SD/FC) 0.831 -0.164 -0.667 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -2.232 -3.348 -3.653 iso= -3.078
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4756
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3209 0.0634 0.0686
-2.4521 -0.3062 0.1141
-0.7234 0.1600 -0.9761
Paramagnetic contribution to J (Hz):
0.3919 -0.1637 -0.0758
2.3494 0.3161 -0.0879
0.6906 -0.1233 0.9228
Fermi-contact contribution to J (Hz):
0.1249 0.0000 0.0000
0.0000 0.1249 0.0000
0.0000 0.0000 0.1249
Spin-dipolar contribution to J (Hz):
-0.0083 0.0044 -0.0108
-0.0002 -0.0244 0.0198
0.0058 -0.0411 0.0164
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0041 0.0109 0.0109
0.0109 0.0083 -0.0169
0.0109 -0.0169 -0.0042
Total spin-spin coupling tensor J (Hz):
0.1834 -0.0851 -0.0071
-0.0920 0.1186 0.0292
-0.0161 -0.0213 0.0838
Diagonalized JT*J matrix:
J[10,14](DSO) -1.453 -0.997 0.847 iso= -0.534
J[10,14](PSO) 1.396 0.931 -0.696 iso= 0.544
J[10,14](FC) 0.125 0.125 0.125 iso= 0.125
J[10,14](SD) -0.020 0.019 -0.016 iso= -0.005
J[10,14](SD/FC) 0.009 0.005 -0.014 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.057 0.083 0.246 iso= 0.129
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8469
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0806 0.0186 0.3385
-0.5534 -1.5353 -0.2598
2.9491 -0.1915 -0.9851
Paramagnetic contribution to J (Hz):
0.0880 -0.0353 -0.2217
0.5304 1.4124 0.2306
-2.7773 0.1702 0.8902
Fermi-contact contribution to J (Hz):
-0.0181 0.0000 0.0000
0.0000 -0.0181 0.0000
0.0000 0.0000 -0.0181
Spin-dipolar contribution to J (Hz):
-0.0402 0.0191 0.0107
-0.0134 -0.0061 -0.0250
-0.0458 -0.0044 -0.0346
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1805 0.0687 -0.0971
0.0687 0.1283 0.0399
-0.0971 0.0399 0.0520
Total spin-spin coupling tensor J (Hz):
-0.0703 0.0712 0.0305
0.0323 -0.0188 -0.0142
0.0289 0.0142 -0.0956
Diagonalized JT*J matrix:
J[10,22](DSO) -0.212 -0.196 -2.032 iso= -0.813
J[10,22](PSO) 0.283 0.198 1.910 iso= 0.797
J[10,22](FC) -0.018 -0.018 -0.018 iso= -0.018
J[10,22](SD) -0.038 -0.016 -0.027 iso= -0.027
J[10,22](SD/FC) -0.008 -0.034 0.042 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,22](Total) 0.006 -0.066 -0.124 iso= -0.062
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0192
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3480 0.1438 0.3116
2.5575 -1.4581 0.3326
0.9192 -0.0512 -1.5539
Paramagnetic contribution to J (Hz):
-0.1781 -0.0856 -0.2651
-2.4551 1.3523 -0.3285
-0.8449 0.0416 1.4404
Fermi-contact contribution to J (Hz):
0.0971 0.0000 0.0000
0.0000 0.0971 0.0000
0.0000 0.0000 0.0971
Spin-dipolar contribution to J (Hz):
-0.0357 0.0080 0.0158
-0.0250 -0.0095 -0.0135
-0.0311 -0.0179 -0.0249
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1770 -0.0665 -0.0283
-0.0665 0.0500 -0.0139
-0.0283 -0.0139 0.1269
Total spin-spin coupling tensor J (Hz):
0.0543 -0.0002 0.0341
0.0109 0.0318 -0.0232
0.0149 -0.0415 0.0856
Diagonalized JT*J matrix:
J[10,23](DSO) -2.146 0.964 -1.481 iso= -0.888
J[10,23](PSO) 2.006 -0.799 1.407 iso= 0.872
J[10,23](FC) 0.097 0.097 0.097 iso= 0.097
J[10,23](SD) -0.021 -0.035 -0.014 iso= -0.023
J[10,23](SD/FC) 0.075 -0.174 0.099 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) 0.011 0.053 0.108 iso= 0.057
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1109
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0851 0.3664 0.3499
-0.1885 -3.1450 3.0722
-0.5832 3.2243 0.2096
Paramagnetic contribution to J (Hz):
5.5950 -0.5713 -0.7203
-0.1236 2.8894 -3.0394
0.0361 -3.1792 -0.5047
Fermi-contact contribution to J (Hz):
18.5998 0.0000 0.0000
0.0000 18.5998 0.0000
0.0000 0.0000 18.5998
Spin-dipolar contribution to J (Hz):
0.4659 -0.0628 -0.0360
-0.0340 0.0222 0.1281
0.0177 0.1221 0.1458
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7976 0.5923 0.7908
0.5923 0.3549 -0.0537
0.7908 -0.0537 0.4427
Total spin-spin coupling tensor J (Hz):
17.7779 0.3246 0.3845
0.2463 18.7214 0.1073
0.2614 0.1135 18.8932
Diagonalized JT*J matrix:
J[11,12](DSO) -5.301 -5.015 1.296 iso= -3.007
J[11,12](PSO) 5.140 4.716 -1.876 iso= 2.660
J[11,12](FC) 18.600 18.600 18.600 iso= 18.600
J[11,12](SD) 0.465 -0.058 0.227 iso= 0.211
J[11,12](SD/FC) -1.269 0.433 0.836 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 17.634 18.676 19.083 iso= 18.464
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5342
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0432 -1.2783 -2.5163
0.9651 -2.2465 -0.7749
-2.2403 1.2737 0.5593
Paramagnetic contribution to J (Hz):
1.0900 1.2077 2.3096
-1.0497 2.0932 0.8500
1.9655 -1.2286 -0.5147
Fermi-contact contribution to J (Hz):
-2.9045 0.0000 0.0000
0.0000 -2.9045 0.0000
0.0000 0.0000 -2.9045
Spin-dipolar contribution to J (Hz):
-0.0444 -0.0722 0.0020
0.0411 0.0035 -0.0375
0.0011 0.0003 -0.0274
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4913 -0.1736 -0.3603
-0.1736 -0.2404 -0.1894
-0.3603 -0.1894 -0.2510
Total spin-spin coupling tensor J (Hz):
-2.4108 -0.3164 -0.5650
-0.2170 -3.2948 -0.1518
-0.6340 -0.1439 -3.1383
Diagonalized JT*J matrix:
J[11,13](DSO) 1.314 -1.993 -2.052 iso= -0.910
J[11,13](PSO) -1.049 1.827 1.890 iso= 0.890
J[11,13](FC) -2.905 -2.905 -2.905 iso= -2.905
J[11,13](SD) -0.040 0.014 -0.042 iso= -0.023
J[11,13](SD/FC) 0.627 -0.070 -0.558 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) -2.052 -3.126 -3.666 iso= -2.948
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3992
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9577 -0.1330 -0.5702
-1.2993 0.3126 1.8228
-0.4904 0.6024 -0.7725
Paramagnetic contribution to J (Hz):
1.9316 0.0601 0.5263
1.2158 -0.2548 -1.7409
0.4462 -0.5012 0.7555
Fermi-contact contribution to J (Hz):
0.0412 0.0000 0.0000
0.0000 0.0412 0.0000
0.0000 0.0000 0.0412
Spin-dipolar contribution to J (Hz):
0.0063 0.0607 -0.0032
-0.0190 0.0067 -0.0079
-0.0156 0.0122 -0.0292
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1091 0.0913 0.0247
0.0913 0.0700 0.0327
0.0247 0.0327 0.0390
Total spin-spin coupling tensor J (Hz):
-0.0876 0.0791 -0.0225
-0.0112 0.1758 0.1067
-0.0351 0.1461 0.0340
Diagonalized JT*J matrix:
J[11,14](DSO) -1.623 -2.004 1.210 iso= -0.806
J[11,14](PSO) 1.563 1.939 -1.069 iso= 0.811
J[11,14](FC) 0.041 0.041 0.041 iso= 0.041
J[11,14](SD) 0.007 -0.020 -0.003 iso= -0.005
J[11,14](SD/FC) -0.005 -0.035 0.040 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) -0.017 -0.079 0.219 iso= 0.041
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6658
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8557 -0.5949 -0.8597
1.4079 -0.7787 -0.2435
0.4343 -0.2036 -0.7210
Paramagnetic contribution to J (Hz):
-0.7067 0.6131 0.8686
-1.4115 0.7018 0.2337
-0.4438 0.1884 0.6578
Fermi-contact contribution to J (Hz):
0.0220 0.0000 0.0000
0.0000 0.0220 0.0000
0.0000 0.0000 0.0220
Spin-dipolar contribution to J (Hz):
0.0186 0.0016 0.0014
0.0002 0.0059 0.0015
0.0018 0.0067 0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0065 0.0373 -0.0107
0.0373 -0.0030 0.0016
-0.0107 0.0016 0.0094
Total spin-spin coupling tensor J (Hz):
0.1832 0.0571 -0.0003
0.0339 -0.0519 -0.0066
-0.0184 -0.0068 -0.0204
Diagonalized JT*J matrix:
J[11,20](DSO) -0.679 -0.910 0.945 iso= -0.215
J[11,20](PSO) 0.619 0.842 -0.809 iso= 0.218
J[11,20](FC) 0.022 0.022 0.022 iso= 0.022
J[11,20](SD) 0.010 0.007 0.018 iso= 0.012
J[11,20](SD/FC) 0.008 -0.021 0.013 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) -0.020 -0.059 0.190 iso= 0.037
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5612
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5533 -0.6892 -0.7608
-0.6319 -0.1588 0.0436
1.6282 -0.6188 -0.7116
Paramagnetic contribution to J (Hz):
-0.4205 0.6331 0.8074
0.5818 0.1152 -0.0535
-1.6001 0.6182 0.6322
Fermi-contact contribution to J (Hz):
0.0467 0.0000 0.0000
0.0000 0.0467 0.0000
0.0000 0.0000 0.0467
Spin-dipolar contribution to J (Hz):
0.0190 -0.0063 0.0036
-0.0003 0.0055 0.0079
0.0011 0.0008 0.0118
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0256 -0.0245 0.0202
-0.0245 0.0182 -0.0018
0.0202 -0.0018 0.0074
Total spin-spin coupling tensor J (Hz):
0.1729 -0.0869 0.0703
-0.0749 0.0269 -0.0039
0.0494 -0.0016 -0.0135
Diagonalized JT*J matrix:
J[11,21](DSO) -0.652 -0.743 1.079 iso= -0.106
J[11,21](PSO) 0.593 0.669 -0.935 iso= 0.109
J[11,21](FC) 0.047 0.047 0.047 iso= 0.047
J[11,21](SD) 0.011 0.007 0.019 iso= 0.012
J[11,21](SD/FC) 0.007 -0.019 0.012 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) 0.005 -0.040 0.221 iso= 0.062
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3202
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2600 -1.3924 -1.7208
-1.4808 3.4848 0.1962
3.0019 -1.8071 1.4111
Paramagnetic contribution to J (Hz):
-1.5610 0.9414 1.9619
1.0230 -3.7835 -0.3130
-2.6633 1.6882 -1.8171
Fermi-contact contribution to J (Hz):
-0.3540 0.0000 0.0000
0.0000 -0.3540 0.0000
0.0000 0.0000 -0.3540
Spin-dipolar contribution to J (Hz):
0.0159 -0.0708 0.1158
-0.0801 -0.0062 -0.0363
-0.0860 0.0328 -0.0212
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2433 -0.6844 0.2668
-0.6844 0.1175 -0.1978
0.2668 -0.1978 -0.3608
Total spin-spin coupling tensor J (Hz):
0.6042 -1.2062 0.6237
-1.2223 -0.5413 -0.3510
0.5194 -0.2838 -1.1420
Diagonalized JT*J matrix:
J[11,22](DSO) 1.615 1.367 4.174 iso= 2.385
J[11,22](PSO) -2.085 -1.711 -3.365 iso= -2.387
J[11,22](FC) -0.354 -0.354 -0.354 iso= -0.354
J[11,22](SD) -0.015 -0.064 0.067 iso= -0.004
J[11,22](SD/FC) -0.324 -0.519 0.842 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) -1.163 -1.281 1.365 iso= -0.360
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4700
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.6241 -0.8290 -2.1327
3.5117 1.5183 -1.4422
0.0860 -0.3700 1.6755
Paramagnetic contribution to J (Hz):
-1.9122 1.0313 2.0135
-3.2307 -1.8700 1.4112
-0.1698 0.3291 -2.0820
Fermi-contact contribution to J (Hz):
-0.1380 0.0000 0.0000
0.0000 -0.1380 0.0000
0.0000 0.0000 -0.1380
Spin-dipolar contribution to J (Hz):
0.0588 0.1046 -0.0056
-0.0456 0.0063 0.0306
-0.0785 0.0016 -0.0165
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3705 0.3987 -0.3094
0.3987 -0.1905 -0.1236
-0.3094 -0.1236 -0.1800
Total spin-spin coupling tensor J (Hz):
1.0032 0.7056 -0.4342
0.6341 -0.6739 -0.1240
-0.4717 -0.1629 -0.7409
Diagonalized JT*J matrix:
J[11,23](DSO) 1.100 0.880 3.838 iso= 1.939
J[11,23](PSO) -1.521 -1.223 -3.121 iso= -1.955
J[11,23](FC) -0.138 -0.138 -0.138 iso= -0.138
J[11,23](SD) -0.009 -0.022 0.080 iso= 0.016
J[11,23](SD/FC) -0.268 -0.398 0.666 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -0.837 -0.901 1.326 iso= -0.137
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5389
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1213 2.7238 3.3920
3.2446 0.1487 1.9090
-2.6900 -1.1726 -2.8975
Paramagnetic contribution to J (Hz):
-1.5100 -2.2739 -3.2537
-2.7808 -0.3309 -1.8478
2.7706 1.2636 2.5352
Fermi-contact contribution to J (Hz):
3.3652 0.0000 0.0000
0.0000 3.3652 0.0000
0.0000 0.0000 3.3652
Spin-dipolar contribution to J (Hz):
0.1687 0.0976 0.0635
0.0036 -0.0121 0.0738
-0.0673 -0.0887 0.1315
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4634 0.4214 0.3101
0.4214 0.5573 0.2369
0.3101 0.2369 -0.0938
Total spin-spin coupling tensor J (Hz):
3.6817 0.9690 0.5120
0.8888 3.7281 0.3718
0.3234 0.2392 3.0406
Diagonalized JT*J matrix:
J[12,13](DSO) -1.737 -2.672 3.782 iso= -0.209
J[12,13](PSO) 1.555 2.270 -3.131 iso= 0.231
J[12,13](FC) 3.365 3.365 3.365 iso= 3.365
J[12,13](SD) 0.070 0.094 0.124 iso= 0.096
J[12,13](SD/FC) -0.519 -0.124 0.643 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 2.733 2.934 4.783 iso= 3.483
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0864 0.7987 1.1209
-3.7602 1.6769 -3.1641
-0.4223 0.0221 1.1408
Paramagnetic contribution to J (Hz):
-0.9153 -1.3033 -0.9298
3.2624 -1.5692 2.9815
0.6034 -0.2056 -1.4005
Fermi-contact contribution to J (Hz):
-0.2497 0.0000 0.0000
0.0000 -0.2497 0.0000
0.0000 0.0000 -0.2497
Spin-dipolar contribution to J (Hz):
0.0747 -0.1485 0.0261
0.0426 0.0859 0.0271
0.0956 -0.0338 0.0453
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0841 -0.2427 0.0563
-0.2427 0.0694 -0.3292
0.0563 -0.3292 0.0148
Total spin-spin coupling tensor J (Hz):
-0.0880 -0.8957 0.2734
-0.6979 0.0132 -0.4847
0.3330 -0.5465 -0.4492
Diagonalized JT*J matrix:
J[12,14](DSO) 0.843 0.527 2.534 iso= 1.301
J[12,14](PSO) -1.145 -0.571 -2.169 iso= -1.295
J[12,14](FC) -0.250 -0.250 -0.250 iso= -0.250
J[12,14](SD) -0.007 0.102 0.111 iso= 0.069
J[12,14](SD/FC) -0.058 -0.159 0.217 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) -0.616 -0.351 0.444 iso= -0.175
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8293
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1666 0.0361 1.1111
-1.7853 -1.1420 -1.0181
-0.0410 -0.0076 -1.2210
Paramagnetic contribution to J (Hz):
-0.0804 -0.1037 -1.0796
1.7130 1.1278 1.0016
0.0711 0.0010 1.1780
Fermi-contact contribution to J (Hz):
0.0306 0.0000 0.0000
0.0000 0.0306 0.0000
0.0000 0.0000 0.0306
Spin-dipolar contribution to J (Hz):
-0.0114 -0.0342 -0.0061
0.0246 0.0090 0.0071
-0.0081 -0.0098 0.0019
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0424 -0.0046 -0.0121
-0.0046 0.0103 -0.0313
-0.0121 -0.0313 0.0321
Total spin-spin coupling tensor J (Hz):
0.0631 -0.1064 0.0133
-0.0523 0.0358 -0.0406
0.0099 -0.0477 0.0216
Diagonalized JT*J matrix:
J[12,15](DSO) -1.168 -1.353 0.325 iso= -0.732
J[12,15](PSO) 1.141 1.324 -0.239 iso= 0.742
J[12,15](FC) 0.031 0.031 0.031 iso= 0.031
J[12,15](SD) 0.001 -0.007 0.006 iso= -0.000
J[12,15](SD/FC) 0.014 -0.024 0.010 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.018 -0.029 0.132 iso= 0.040
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7403
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7315 0.6422 1.3717
0.9772 -0.7468 0.3447
-0.9823 -0.1343 -1.1478
Paramagnetic contribution to J (Hz):
-0.6165 -0.6096 -1.3464
-0.9463 0.6934 -0.3353
1.0158 0.1506 1.0809
Fermi-contact contribution to J (Hz):
-0.0661 0.0000 0.0000
0.0000 -0.0661 0.0000
0.0000 0.0000 -0.0661
Spin-dipolar contribution to J (Hz):
0.0026 0.0016 0.0073
-0.0021 -0.0010 0.0008
-0.0113 -0.0008 0.0070
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0814 0.0814 -0.0094
0.0814 0.0635 0.0204
-0.0094 0.0204 0.0179
Total spin-spin coupling tensor J (Hz):
-0.0298 0.1156 0.0232
0.1103 -0.0570 0.0307
0.0128 0.0358 -0.1081
Diagonalized JT*J matrix:
J[12,16](DSO) 0.961 -1.147 -0.977 iso= -0.388
J[12,16](PSO) -0.876 1.078 0.956 iso= 0.386
J[12,16](FC) -0.066 -0.066 -0.066 iso= -0.066
J[12,16](SD) 0.001 0.008 0.000 iso= 0.003
J[12,16](SD/FC) 0.056 0.017 -0.074 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) 0.076 -0.110 -0.160 iso= -0.065
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7629
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7408 0.5502 0.7721
0.1012 -2.4585 -0.0682
2.4012 1.4298 1.1290
Paramagnetic contribution to J (Hz):
2.6427 -0.4940 -0.5939
-0.0794 2.3520 0.1045
-2.2538 -1.3411 -1.0547
Fermi-contact contribution to J (Hz):
-0.5299 0.0000 0.0000
0.0000 -0.5299 0.0000
0.0000 0.0000 -0.5299
Spin-dipolar contribution to J (Hz):
-0.0547 0.0071 -0.0357
-0.0040 0.0025 -0.0147
-0.0008 -0.0149 -0.0459
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0074 -0.0847 -0.1227
-0.0847 0.2056 -0.0056
-0.1227 -0.0056 -0.1983
Total spin-spin coupling tensor J (Hz):
-0.6901 -0.0213 0.0199
-0.0670 -0.4283 0.0161
0.0240 0.0682 -0.6998
Diagonalized JT*J matrix:
J[12,22](DSO) -2.308 0.453 -2.215 iso= -1.357
J[12,22](PSO) 2.210 -0.318 2.049 iso= 1.313
J[12,22](FC) -0.530 -0.530 -0.530 iso= -0.530
J[12,22](SD) -0.004 -0.069 -0.025 iso= -0.033
J[12,22](SD/FC) 0.216 -0.208 -0.008 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,22](Total) -0.416 -0.672 -0.730 iso= -0.606
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8828
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3141 0.7954 1.1645
2.2175 -0.8977 2.6041
1.0119 0.8121 -1.0018
Paramagnetic contribution to J (Hz):
2.2484 -0.6578 -1.0202
-2.1245 0.8251 -2.4928
-0.9325 -0.7449 1.0116
Fermi-contact contribution to J (Hz):
-0.5619 0.0000 0.0000
0.0000 -0.5619 0.0000
0.0000 0.0000 -0.5619
Spin-dipolar contribution to J (Hz):
-0.0530 -0.0225 -0.0036
0.0009 -0.0134 -0.0235
-0.0118 -0.0286 -0.0241
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0210 -0.0691 -0.1611
-0.0691 -0.0879 -0.1274
-0.1611 -0.1274 0.0669
Total spin-spin coupling tensor J (Hz):
-0.6596 0.0460 -0.0204
0.0249 -0.7358 -0.0395
-0.0936 -0.0888 -0.5095
Diagonalized JT*J matrix:
J[12,23](DSO) -2.255 -0.899 -1.060 iso= -1.405
J[12,23](PSO) 2.168 0.950 0.967 iso= 1.362
J[12,23](FC) -0.562 -0.562 -0.562 iso= -0.562
J[12,23](SD) -0.012 -0.059 -0.020 iso= -0.030
J[12,23](SD/FC) 0.189 -0.107 -0.082 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,23](Total) -0.471 -0.677 -0.757 iso= -0.635
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9105
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.8044 2.3543 -0.9309
1.4095 2.6679 -3.7247
-0.0553 0.7988 -3.6359
Paramagnetic contribution to J (Hz):
3.5087 -2.2024 0.9360
-1.3605 -2.1027 3.5814
0.1039 -0.8579 3.3603
Fermi-contact contribution to J (Hz):
3.6976 0.0000 0.0000
0.0000 3.6976 0.0000
0.0000 0.0000 3.6976
Spin-dipolar contribution to J (Hz):
-0.0656 0.0422 0.0232
-0.0660 -0.0500 -0.0279
-0.0291 0.0599 0.0003
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1352 0.7135 0.0491
0.7135 -0.3548 0.1102
0.0491 0.1102 0.2195
Total spin-spin coupling tensor J (Hz):
3.4714 0.9075 0.0773
0.6966 3.8580 -0.0610
0.0686 0.1110 3.6417
Diagonalized JT*J matrix:
J[13,14](DSO) -3.288 -3.347 1.862 iso= -1.591
J[13,14](PSO) 3.203 3.093 -1.530 iso= 1.589
J[13,14](FC) 3.698 3.698 3.698 iso= 3.698
J[13,14](SD) -0.047 -0.003 -0.065 iso= -0.038
J[13,14](SD/FC) -0.728 0.198 0.530 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 2.838 3.639 4.494 iso= 3.657
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8071
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3078 -2.0832 1.3533
-1.3959 0.6429 -2.2591
-0.2121 -0.0876 -2.5017
Paramagnetic contribution to J (Hz):
2.2673 1.9416 -1.3066
1.2156 -0.6554 2.1757
0.2492 0.1115 2.3782
Fermi-contact contribution to J (Hz):
-3.6456 0.0000 0.0000
0.0000 -3.6456 0.0000
0.0000 0.0000 -3.6456
Spin-dipolar contribution to J (Hz):
0.0330 0.0862 0.0198
-0.0710 0.0186 -0.0200
0.0230 0.0130 0.0055
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5541 0.6202 0.2296
0.6202 -0.5075 0.1865
0.2296 0.1865 -0.0468
Total spin-spin coupling tensor J (Hz):
-3.0990 0.5648 0.2961
0.3690 -4.1470 0.0831
0.2897 0.2235 -3.8104
Diagonalized JT*J matrix:
J[13,15](DSO) -2.952 -2.794 1.579 iso= -1.389
J[13,15](PSO) 2.829 2.652 -1.491 iso= 1.330
J[13,15](FC) -3.646 -3.646 -3.646 iso= -3.646
J[13,15](SD) 0.044 -0.004 0.017 iso= 0.019
J[13,15](SD/FC) 0.911 -0.123 -0.788 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -2.813 -3.915 -4.328 iso= -3.685
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4059
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.0688 -2.1610 3.0132
1.4607 2.1774 0.7015
-2.0050 0.6779 1.7252
Paramagnetic contribution to J (Hz):
-3.3172 1.9917 -2.7339
-1.5737 -2.5999 -0.7245
2.1056 -0.6893 -2.0566
Fermi-contact contribution to J (Hz):
2.8679 0.0000 0.0000
0.0000 2.8679 0.0000
0.0000 0.0000 2.8679
Spin-dipolar contribution to J (Hz):
0.0229 0.0741 -0.0906
-0.0776 0.0083 -0.0015
0.1005 0.0014 -0.0045
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.1274 -0.2473 0.2641
-0.2473 -0.8174 0.0707
0.2641 0.0707 -0.3100
Total spin-spin coupling tensor J (Hz):
4.7698 -0.3426 0.4527
-0.4378 1.6363 0.0462
0.4651 0.0606 2.2220
Diagonalized JT*J matrix:
J[13,16](DSO) 1.835 1.941 4.196 iso= 2.657
J[13,16](PSO) -2.273 -2.305 -3.395 iso= -2.658
J[13,16](FC) 2.868 2.868 2.868 iso= 2.868
J[13,16](SD) 0.007 -0.005 0.024 iso= 0.009
J[13,16](SD/FC) -0.868 -0.333 1.201 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 1.569 2.166 4.893 iso= 2.876
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7378
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2273 -1.3170 1.4461
-0.7525 -0.2981 -0.6658
-0.7559 0.2022 -1.0786
Paramagnetic contribution to J (Hz):
-0.1375 1.2502 -1.4187
0.6816 0.2688 0.6648
0.7899 -0.2106 1.0127
Fermi-contact contribution to J (Hz):
-0.0646 0.0000 0.0000
0.0000 -0.0646 0.0000
0.0000 0.0000 -0.0646
Spin-dipolar contribution to J (Hz):
0.0019 0.0007 0.0090
-0.0015 -0.0009 -0.0036
-0.0085 0.0033 0.0078
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1060 -0.0433 -0.0263
-0.0433 0.0929 0.0010
-0.0263 0.0010 0.0131
Total spin-spin coupling tensor J (Hz):
-0.0789 -0.1094 0.0102
-0.1158 -0.0020 -0.0036
-0.0008 -0.0042 -0.1095
Diagonalized JT*J matrix:
J[13,17](DSO) 0.752 -1.003 -0.898 iso= -0.383
J[13,17](PSO) -0.686 0.943 0.887 iso= 0.381
J[13,17](FC) -0.065 -0.065 -0.065 iso= -0.065
J[13,17](SD) 0.000 0.008 0.001 iso= 0.003
J[13,17](SD/FC) 0.075 0.009 -0.083 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.077 -0.108 -0.159 iso= -0.063
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3940
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4281 -0.5215 2.7890
1.4936 -1.2265 2.6776
0.5108 -0.6781 1.2319
Paramagnetic contribution to J (Hz):
0.4303 0.5869 -2.5616
-1.4035 1.0662 -2.5909
-0.2841 0.7579 -1.1669
Fermi-contact contribution to J (Hz):
0.4388 0.0000 0.0000
0.0000 0.4388 0.0000
0.0000 0.0000 0.4388
Spin-dipolar contribution to J (Hz):
-0.0065 -0.0016 0.0091
0.0269 0.0228 0.0032
0.0302 -0.0231 0.0047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0375 0.0040 0.0400
0.0040 -0.0401 0.0859
0.0400 0.0859 0.0027
Total spin-spin coupling tensor J (Hz):
0.4719 0.0677 0.2765
0.1210 0.2612 0.1759
0.2968 0.1427 0.5112
Diagonalized JT*J matrix:
J[13,20](DSO) -1.539 -1.311 2.427 iso= -0.141
J[13,20](PSO) 1.351 1.115 -2.136 iso= 0.110
J[13,20](FC) 0.439 0.439 0.439 iso= 0.439
J[13,20](SD) 0.016 -0.015 0.020 iso= 0.007
J[13,20](SD/FC) -0.101 0.015 0.086 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) 0.166 0.243 0.835 iso= 0.415
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8543
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9858 -0.6576 1.7723
-0.3028 -2.6809 -1.0502
1.2726 -1.5417 1.1801
Paramagnetic contribution to J (Hz):
2.9258 0.6329 -1.5915
0.2713 2.5482 0.9948
-1.0436 1.4590 -0.9681
Fermi-contact contribution to J (Hz):
-0.6517 0.0000 0.0000
0.0000 -0.6517 0.0000
0.0000 0.0000 -0.6517
Spin-dipolar contribution to J (Hz):
-0.0021 0.0166 -0.0277
0.0172 0.0042 0.0078
0.0103 -0.0173 -0.0213
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0489 -0.0333 -0.1573
-0.0333 0.1999 -0.1156
-0.1573 -0.1156 -0.1510
Total spin-spin coupling tensor J (Hz):
-0.7627 -0.0414 -0.0043
-0.0476 -0.5803 -0.1632
0.0820 -0.2157 -0.6120
Diagonalized JT*J matrix:
J[13,21](DSO) 0.780 -3.320 -1.947 iso= -1.496
J[13,21](PSO) -0.638 3.214 1.930 iso= 1.502
J[13,21](FC) -0.652 -0.652 -0.652 iso= -0.652
J[13,21](SD) -0.008 0.002 -0.013 iso= -0.006
J[13,21](SD/FC) 0.121 -0.017 -0.104 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) -0.397 -0.772 -0.786 iso= -0.652
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0571
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.9519 0.4111 -2.2882
0.1123 -4.4589 -1.1893
-1.5370 -2.4017 2.4371
Paramagnetic contribution to J (Hz):
4.5995 -0.4238 2.2091
-0.0972 4.1565 1.1095
1.4031 2.3165 -1.7810
Fermi-contact contribution to J (Hz):
11.3204 0.0000 0.0000
0.0000 11.3204 0.0000
0.0000 0.0000 11.3204
Spin-dipolar contribution to J (Hz):
0.0707 -0.0190 0.0041
0.0242 0.0446 -0.0084
-0.0085 -0.0075 -0.0313
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1699 0.0467 -0.5274
0.0467 0.2964 -0.6055
-0.5274 -0.6055 -0.4662
Total spin-spin coupling tensor J (Hz):
11.2085 0.0150 -0.6023
0.0861 11.3590 -0.6938
-0.6698 -0.6983 11.4790
Diagonalized JT*J matrix:
J[13,22](DSO) -3.901 -4.914 1.841 iso= -2.325
J[13,22](PSO) 3.892 4.593 -1.510 iso= 2.325
J[13,22](FC) 11.320 11.320 11.320 iso= 11.320
J[13,22](SD) 0.012 0.055 0.018 iso= 0.028
J[13,22](SD/FC) -0.862 0.174 0.688 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) 10.461 11.228 12.357 iso= 11.349
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4192
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1753 -0.1677 -1.0432
-0.8594 -0.8256 6.6067
-1.1616 -0.7820 3.4427
Paramagnetic contribution to J (Hz):
0.7258 0.1235 0.9953
0.8409 0.6847 -6.0216
1.1021 1.2817 -2.8398
Fermi-contact contribution to J (Hz):
6.5318 0.0000 0.0000
0.0000 6.5318 0.0000
0.0000 0.0000 6.5318
Spin-dipolar contribution to J (Hz):
0.0065 0.0859 -0.0313
-0.0491 0.1735 0.0167
0.0415 0.0316 0.2235
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2632 -0.1837 -0.3011
-0.1837 -0.0049 0.3926
-0.3011 0.3926 0.2683
Total spin-spin coupling tensor J (Hz):
5.8257 -0.1419 -0.3803
-0.2512 6.5594 0.9945
-0.3191 0.9240 7.6264
Diagonalized JT*J matrix:
J[13,23](DSO) -1.406 -2.274 5.123 iso= 0.481
J[13,23](PSO) 0.973 1.850 -4.252 iso= -0.476
J[13,23](FC) 6.532 6.532 6.532 iso= 6.532
J[13,23](SD) 0.016 0.166 0.221 iso= 0.134
J[13,23](SD/FC) -0.355 -0.277 0.633 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) 5.759 5.996 8.257 iso= 6.670
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5036
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6234 2.8094 1.4399
-4.3309 -3.3931 -1.2744
0.1212 0.0806 -1.2313
Paramagnetic contribution to J (Hz):
-2.7873 -3.3106 -1.2795
4.4047 2.2794 1.1767
0.1299 -0.2856 0.7942
Fermi-contact contribution to J (Hz):
9.8515 0.0000 0.0000
0.0000 9.8515 0.0000
0.0000 0.0000 9.8515
Spin-dipolar contribution to J (Hz):
0.0687 0.4055 0.1216
-0.4467 -0.0804 -0.0729
-0.0450 0.0898 -0.1443
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4682 0.0828 -0.1128
0.0828 0.2609 0.0438
-0.1128 0.0438 0.2073
Total spin-spin coupling tensor J (Hz):
10.2881 -0.0129 0.1692
-0.2901 8.9183 -0.1267
0.0933 -0.0715 9.4773
Diagonalized JT*J matrix:
J[14,15](DSO) -3.575 -1.270 3.844 iso= -0.334
J[14,15](PSO) 2.416 0.819 -2.948 iso= 0.095
J[14,15](FC) 9.852 9.852 9.852 iso= 9.852
J[14,15](SD) -0.081 -0.153 0.078 iso= -0.052
J[14,15](SD/FC) 0.278 0.219 -0.497 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 8.889 9.466 10.328 iso= 9.561
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8089
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9393 2.4114 0.6205
2.4253 -0.3645 0.5993
-1.4173 -1.2560 -2.8687
Paramagnetic contribution to J (Hz):
0.9880 -2.2292 -0.5993
-2.3132 0.2771 -0.5293
1.4065 1.2423 2.7304
Fermi-contact contribution to J (Hz):
-3.6147 0.0000 0.0000
0.0000 -3.6147 0.0000
0.0000 0.0000 -3.6147
Spin-dipolar contribution to J (Hz):
0.0394 0.0694 -0.0099
-0.0904 0.0227 -0.0127
-0.0090 0.0072 -0.0052
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2828 -0.8285 -0.0322
-0.8285 -0.1587 -0.0299
-0.0322 -0.0299 -0.1241
Total spin-spin coupling tensor J (Hz):
-3.2439 -0.5769 -0.0208
-0.8068 -3.8381 0.0275
-0.0519 -0.0363 -3.8823
Diagonalized JT*J matrix:
J[14,16](DSO) -3.001 -2.813 1.641 iso= -1.391
J[14,16](PSO) 2.870 2.671 -1.546 iso= 1.332
J[14,16](FC) -3.615 -3.615 -3.615 iso= -3.615
J[14,16](SD) 0.044 -0.005 0.017 iso= 0.019
J[14,16](SD/FC) 0.914 -0.121 -0.793 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -2.788 -3.882 -4.295 iso= -3.655
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8312
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7111 1.5634 0.6331
-0.4347 -1.4899 -0.1553
-0.6520 -0.2376 -1.4217
Paramagnetic contribution to J (Hz):
-0.5945 -1.5211 -0.6112
0.4693 1.4496 0.1674
0.6704 0.2425 1.3743
Fermi-contact contribution to J (Hz):
0.0279 0.0000 0.0000
0.0000 0.0279 0.0000
0.0000 0.0000 0.0279
Spin-dipolar contribution to J (Hz):
-0.0107 -0.0210 0.0020
0.0402 0.0057 0.0015
0.0017 -0.0015 0.0049
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0331 0.0251 -0.0190
0.0251 0.0035 -0.0255
-0.0190 -0.0255 0.0296
Total spin-spin coupling tensor J (Hz):
0.1008 0.0463 0.0049
0.0999 -0.0032 -0.0119
0.0010 -0.0221 0.0150
Diagonalized JT*J matrix:
J[14,17](DSO) -1.397 -1.652 0.848 iso= -0.734
J[14,17](PSO) 1.351 1.603 -0.724 iso= 0.743
J[14,17](FC) 0.028 0.028 0.028 iso= 0.028
J[14,17](SD) 0.005 0.001 -0.006 iso= -0.000
J[14,17](SD/FC) 0.030 -0.012 -0.018 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 0.017 -0.032 0.128 iso= 0.038
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9567
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0817 1.4530 0.6161
1.6311 -0.5983 1.0082
0.7049 0.9902 -2.2032
Paramagnetic contribution to J (Hz):
2.0416 -1.3880 -0.5826
-1.5594 0.5968 -0.9735
-0.6566 -0.9331 2.1728
Fermi-contact contribution to J (Hz):
-0.0290 0.0000 0.0000
0.0000 -0.0290 0.0000
0.0000 0.0000 -0.0290
Spin-dipolar contribution to J (Hz):
0.0030 0.0160 0.0136
-0.0300 -0.0027 -0.0171
-0.0081 -0.0009 0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0045 -0.1042 -0.0983
-0.1042 0.0008 -0.1331
-0.0983 -0.1331 -0.0054
Total spin-spin coupling tensor J (Hz):
-0.0615 -0.0232 -0.0512
-0.0625 -0.0324 -0.1155
-0.0580 -0.0770 -0.0643
Diagonalized JT*J matrix:
J[14,20](DSO) -2.991 -1.795 -0.097 iso= -1.628
J[14,20](PSO) 2.903 1.750 0.159 iso= 1.604
J[14,20](FC) -0.029 -0.029 -0.029 iso= -0.029
J[14,20](SD) 0.001 0.005 -0.006 iso= 0.000
J[14,20](SD/FC) 0.093 0.112 -0.205 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.023 0.043 -0.178 iso= -0.053
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2654
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2835 1.2265 0.5657
0.4749 -1.3870 0.0272
1.9823 2.4196 -0.2140
Paramagnetic contribution to J (Hz):
1.2425 -1.1535 -0.4917
-0.4115 1.3399 0.0200
-1.8957 -2.3305 0.2112
Fermi-contact contribution to J (Hz):
0.1015 0.0000 0.0000
0.0000 0.1015 0.0000
0.0000 0.0000 0.1015
Spin-dipolar contribution to J (Hz):
0.0127 0.0098 0.0297
-0.0559 -0.0012 -0.0255
-0.0060 0.0106 0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0262 -0.0236 -0.0535
-0.0236 0.0219 -0.0325
-0.0535 -0.0325 0.0042
Total spin-spin coupling tensor J (Hz):
0.0470 0.0591 0.0502
-0.0161 0.0751 -0.0108
0.0270 0.0672 0.1143
Diagonalized JT*J matrix:
J[14,21](DSO) -2.000 -2.034 1.149 iso= -0.962
J[14,21](PSO) 1.912 1.937 -1.056 iso= 0.931
J[14,21](FC) 0.102 0.102 0.102 iso= 0.102
J[14,21](SD) 0.002 0.025 -0.004 iso= 0.008
J[14,21](SD/FC) 0.016 0.034 -0.050 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) 0.031 0.064 0.142 iso= 0.079
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5440
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0904 -0.9488 -0.7366
0.7805 -0.1894 0.3568
1.0251 3.6836 0.6465
Paramagnetic contribution to J (Hz):
1.9450 0.9353 0.7202
-0.7484 0.2400 -0.1403
-1.0077 -3.4599 -0.5891
Fermi-contact contribution to J (Hz):
-0.3365 0.0000 0.0000
0.0000 -0.3365 0.0000
0.0000 0.0000 -0.3365
Spin-dipolar contribution to J (Hz):
-0.0227 -0.0002 -0.0377
0.0558 -0.0168 -0.0124
-0.0056 0.0050 -0.0127
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1308 -0.0590 0.0827
-0.0590 -0.0619 -0.0665
0.0827 -0.0665 -0.0689
Total spin-spin coupling tensor J (Hz):
-0.3738 -0.0727 0.0286
0.0288 -0.3646 0.1376
0.0946 0.1622 -0.3607
Diagonalized JT*J matrix:
J[14,22](DSO) 2.258 -1.944 -1.947 iso= -0.544
J[14,22](PSO) -1.987 1.795 1.788 iso= 0.532
J[14,22](FC) -0.336 -0.336 -0.336 iso= -0.336
J[14,22](SD) -0.018 -0.045 0.010 iso= -0.017
J[14,22](SD/FC) -0.126 0.175 -0.048 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,22](Total) -0.209 -0.356 -0.534 iso= -0.366
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.4029 -0.2047 -0.2479
1.1193 0.7490 1.4094
0.3051 1.2037 -2.4573
Paramagnetic contribution to J (Hz):
3.2870 0.2328 0.2384
-1.0880 -0.5842 -1.2885
-0.3016 -1.0793 2.4113
Fermi-contact contribution to J (Hz):
1.0485 0.0000 0.0000
0.0000 1.0485 0.0000
0.0000 0.0000 1.0485
Spin-dipolar contribution to J (Hz):
-0.0042 -0.0291 -0.0016
0.0227 -0.0213 -0.0036
-0.0092 -0.0312 -0.0069
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1473 0.0022 -0.0685
0.0022 -0.1885 -0.1807
-0.0685 -0.1807 0.0413
Total spin-spin coupling tensor J (Hz):
1.0756 0.0012 -0.0796
0.0562 1.0036 -0.0633
-0.0742 -0.0876 1.0369
Diagonalized JT*J matrix:
J[14,23](DSO) 0.298 -2.615 -2.795 iso= -1.704
J[14,23](PSO) -0.131 2.537 2.708 iso= 1.705
J[14,23](FC) 1.049 1.049 1.049 iso= 1.049
J[14,23](SD) -0.032 -0.004 0.004 iso= -0.011
J[14,23](SD/FC) -0.247 0.046 0.201 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,23](Total) 0.936 1.013 1.167 iso= 1.039
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9127
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.3199 1.5409 -0.0469
-0.8410 3.0398 0.2572
-0.1932 -3.7830 -3.5044
Paramagnetic contribution to J (Hz):
4.0602 -1.3441 -0.0169
0.9113 -2.4836 -0.3142
0.1564 3.6721 3.2018
Fermi-contact contribution to J (Hz):
3.6919 0.0000 0.0000
0.0000 3.6919 0.0000
0.0000 0.0000 3.6919
Spin-dipolar contribution to J (Hz):
-0.0574 0.0722 0.0205
-0.0561 -0.0550 0.0374
-0.0469 0.0035 -0.0028
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1661 -0.7482 -0.1237
-0.7482 -0.0050 -0.1221
-0.1237 -0.1221 0.1710
Total spin-spin coupling tensor J (Hz):
3.2088 -0.4792 -0.1670
-0.7340 4.1881 -0.1417
-0.2074 -0.2296 3.5574
Diagonalized JT*J matrix:
J[15,16](DSO) -3.159 -3.260 1.634 iso= -1.595
J[15,16](PSO) 3.094 3.014 -1.330 iso= 1.593
J[15,16](FC) 3.692 3.692 3.692 iso= 3.692
J[15,16](SD) -0.046 -0.003 -0.066 iso= -0.038
J[15,16](SD/FC) -0.747 0.192 0.555 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 2.833 3.635 4.486 iso= 3.651
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5831
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1666 4.4553 0.5897
-0.8126 0.8788 -0.3456
-1.4688 -1.4635 0.8303
Paramagnetic contribution to J (Hz):
-1.6992 -4.0108 -0.5799
1.2640 -0.9993 0.3487
1.4687 1.4675 -1.1577
Fermi-contact contribution to J (Hz):
-0.2172 0.0000 0.0000
0.0000 -0.2172 0.0000
0.0000 0.0000 -0.2172
Spin-dipolar contribution to J (Hz):
0.1299 -0.0550 -0.0695
0.1389 0.0608 0.0364
0.0040 0.0141 0.0130
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1143 0.3282 -0.1140
0.3282 -0.0678 -0.2106
-0.1140 -0.2106 -0.0465
Total spin-spin coupling tensor J (Hz):
0.4943 0.7177 -0.1737
0.9185 -0.3447 -0.1711
-0.1100 -0.1924 -0.5781
Diagonalized JT*J matrix:
J[15,17](DSO) 0.857 0.351 2.668 iso= 1.292
J[15,17](PSO) -1.169 -0.524 -2.163 iso= -1.285
J[15,17](FC) -0.217 -0.217 -0.217 iso= -0.217
J[15,17](SD) -0.006 0.065 0.145 iso= 0.068
J[15,17](SD/FC) -0.047 -0.179 0.226 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -0.582 -0.505 0.659 iso= -0.143
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4739
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0992 2.1924 0.9532
-0.1720 -0.8343 -0.0747
0.2645 0.8745 -0.6672
Paramagnetic contribution to J (Hz):
0.1802 -2.1241 -0.8693
0.2356 0.8039 0.1254
-0.2078 -0.8269 0.6440
Fermi-contact contribution to J (Hz):
0.1198 0.0000 0.0000
0.0000 0.1198 0.0000
0.0000 0.0000 0.1198
Spin-dipolar contribution to J (Hz):
-0.0074 -0.0091 -0.0232
0.0052 -0.0232 -0.0377
0.0069 0.0164 0.0151
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0003 -0.0018 -0.0131
-0.0018 0.0120 -0.0157
-0.0131 -0.0157 -0.0123
Total spin-spin coupling tensor J (Hz):
0.1937 0.0574 0.0476
0.0670 0.0783 -0.0027
0.0506 0.0483 0.0994
Diagonalized JT*J matrix:
J[15,18](DSO) -1.444 -1.012 0.855 iso= -0.534
J[15,18](PSO) 1.377 0.957 -0.706 iso= 0.543
J[15,18](FC) 0.120 0.120 0.120 iso= 0.120
J[15,18](SD) -0.016 0.016 -0.016 iso= -0.005
J[15,18](SD/FC) 0.015 -0.003 -0.012 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) 0.052 0.078 0.241 iso= 0.124
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3964
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9038 1.1358 0.1887
0.4201 -0.0497 0.6134
0.5923 2.1007 -0.4533
Paramagnetic contribution to J (Hz):
1.8763 -1.0664 -0.1274
-0.3670 0.0737 -0.5033
-0.5353 -2.0051 0.4715
Fermi-contact contribution to J (Hz):
0.0374 0.0000 0.0000
0.0000 0.0374 0.0000
0.0000 0.0000 0.0374
Spin-dipolar contribution to J (Hz):
-0.0116 0.0239 0.0230
-0.0572 0.0163 -0.0125
0.0099 -0.0024 -0.0202
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1117 -0.0509 -0.0652
-0.0509 0.1038 0.0196
-0.0652 0.0196 0.0079
Total spin-spin coupling tensor J (Hz):
-0.1133 0.0424 0.0192
-0.0549 0.1814 0.1171
0.0018 0.1128 0.0433
Diagonalized JT*J matrix:
J[15,19](DSO) -1.523 -1.126 0.242 iso= -0.802
J[15,19](PSO) 1.454 1.159 -0.191 iso= 0.807
J[15,19](FC) 0.037 0.037 0.037 iso= 0.037
J[15,19](SD) -0.004 -0.014 0.003 iso= -0.005
J[15,19](SD/FC) 0.014 -0.136 0.122 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) -0.021 -0.080 0.213 iso= 0.037
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3270
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.4537 0.7783 0.2129
-0.5216 0.8178 1.0812
-0.3281 1.4705 -2.4700
Paramagnetic contribution to J (Hz):
3.3270 -0.7783 -0.2022
0.5210 -0.6464 -0.9671
0.3274 -1.3498 2.4280
Fermi-contact contribution to J (Hz):
1.0500 0.0000 0.0000
0.0000 1.0500 0.0000
0.0000 0.0000 1.0500
Spin-dipolar contribution to J (Hz):
-0.0044 0.0339 0.0006
-0.0241 -0.0230 -0.0118
0.0033 -0.0222 -0.0046
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1012 -0.0132 0.0440
-0.0132 -0.1817 -0.1983
0.0440 -0.1983 0.0805
Total spin-spin coupling tensor J (Hz):
1.0201 0.0207 0.0554
-0.0379 1.0167 -0.0960
0.0466 -0.0998 1.0839
Diagonalized JT*J matrix:
J[15,20](DSO) 0.268 -2.585 -2.789 iso= -1.702
J[15,20](PSO) -0.103 2.509 2.703 iso= 1.703
J[15,20](FC) 1.050 1.050 1.050 iso= 1.050
J[15,20](SD) -0.032 -0.004 0.004 iso= -0.011
J[15,20](SD/FC) -0.243 0.042 0.201 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) 0.940 1.013 1.169 iso= 1.040
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5338
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8651 0.0534 -0.0746
-0.4202 -0.1796 0.0678
-0.9669 4.1081 0.4444
Paramagnetic contribution to J (Hz):
1.7142 -0.0689 0.0719
0.3654 0.2397 0.1333
0.9342 -3.8766 -0.3908
Fermi-contact contribution to J (Hz):
-0.3350 0.0000 0.0000
0.0000 -0.3350 0.0000
0.0000 0.0000 -0.3350
Spin-dipolar contribution to J (Hz):
-0.0463 0.0039 0.0220
-0.0421 -0.0055 -0.0370
-0.0029 0.0048 -0.0017
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1847 0.0204 -0.0102
0.0204 -0.0820 -0.0401
-0.0102 -0.0401 -0.1027
Total spin-spin coupling tensor J (Hz):
-0.3476 0.0087 0.0090
-0.0766 -0.3623 0.1240
-0.0459 0.1962 -0.3857
Diagonalized JT*J matrix:
J[15,21](DSO) 2.273 -1.932 -1.941 iso= -0.533
J[15,21](PSO) -2.000 1.782 1.781 iso= 0.521
J[15,21](FC) -0.335 -0.335 -0.335 iso= -0.335
J[15,21](SD) -0.018 -0.046 0.010 iso= -0.018
J[15,21](SD/FC) -0.126 0.175 -0.049 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) -0.206 -0.356 -0.534 iso= -0.365
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9746 -2.0305 -0.7149
-0.5046 -0.8867 0.0307
-1.5656 2.2877 -1.0561
Paramagnetic contribution to J (Hz):
0.9461 1.9311 0.6507
0.4275 0.8772 0.0095
1.4983 -2.2103 1.0034
Fermi-contact contribution to J (Hz):
0.0970 0.0000 0.0000
0.0000 0.0970 0.0000
0.0000 0.0000 0.0970
Spin-dipolar contribution to J (Hz):
0.0292 -0.0188 -0.0275
0.0528 -0.0110 0.0005
0.0123 0.0040 0.0043
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0364 0.0464 0.0276
0.0464 0.0043 -0.0313
0.0276 -0.0313 0.0321
Total spin-spin coupling tensor J (Hz):
0.0613 -0.0717 -0.0640
0.0221 0.0808 0.0094
-0.0274 0.0501 0.0807
Diagonalized JT*J matrix:
J[15,22](DSO) -2.008 -2.045 1.136 iso= -0.972
J[15,22](PSO) 1.921 1.950 -1.044 iso= 0.942
J[15,22](FC) 0.097 0.097 0.097 iso= 0.097
J[15,22](SD) 0.001 0.025 -0.003 iso= 0.007
J[15,22](SD/FC) 0.017 0.034 -0.051 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,22](Total) 0.027 0.060 0.136 iso= 0.074
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9552
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4256 -1.2474 -0.3746
-1.4307 0.1055 0.6059
-0.4524 0.6497 -2.5610
Paramagnetic contribution to J (Hz):
2.3771 1.1792 0.3473
1.3638 -0.0741 -0.5876
0.4160 -0.6053 2.5059
Fermi-contact contribution to J (Hz):
-0.0255 0.0000 0.0000
0.0000 -0.0255 0.0000
0.0000 0.0000 -0.0255
Spin-dipolar contribution to J (Hz):
0.0083 -0.0172 -0.0140
0.0314 -0.0064 -0.0034
0.0090 -0.0085 -0.0014
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0062 0.1370 0.0610
0.1370 -0.0551 -0.1110
0.0610 -0.1110 0.0489
Total spin-spin coupling tensor J (Hz):
-0.0595 0.0516 0.0197
0.1015 -0.0557 -0.0961
0.0336 -0.0751 -0.0332
Diagonalized JT*J matrix:
J[15,23](DSO) -2.993 -1.728 -0.160 iso= -1.627
J[15,23](PSO) 2.904 1.685 0.220 iso= 1.603
J[15,23](FC) -0.026 -0.026 -0.026 iso= -0.026
J[15,23](SD) 0.001 0.005 -0.005 iso= 0.000
J[15,23](SD/FC) 0.091 0.110 -0.201 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,23](Total) -0.023 0.046 -0.172 iso= -0.049
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5372
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4160 -3.9124 3.6046
-2.1697 1.6087 -2.7578
-1.6344 1.2889 -2.6339
Paramagnetic contribution to J (Hz):
-0.0824 3.3242 -3.4029
1.5877 -1.5403 2.6570
1.7730 -1.4089 2.2985
Fermi-contact contribution to J (Hz):
3.3728 0.0000 0.0000
0.0000 3.3728 0.0000
0.0000 0.0000 3.3728
Spin-dipolar contribution to J (Hz):
0.1356 -0.0655 0.0481
-0.0960 0.0211 -0.1365
-0.0396 0.0750 0.1362
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3958 -0.2409 -0.3402
-0.2409 0.7130 0.2102
-0.3402 0.2102 -0.3172
Total spin-spin coupling tensor J (Hz):
3.4462 -0.8945 -0.0904
-0.9190 4.1754 -0.0270
-0.2412 0.1651 2.8565
Diagonalized JT*J matrix:
J[16,17](DSO) -1.809 -2.696 3.896 iso= -0.203
J[16,17](PSO) 1.605 2.295 -3.224 iso= 0.225
J[16,17](FC) 3.373 3.373 3.373 iso= 3.373
J[16,17](SD) 0.069 0.094 0.130 iso= 0.098
J[16,17](SD/FC) -0.497 -0.128 0.625 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 2.741 2.938 4.799 iso= 3.493
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0932
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8406 -1.5338 2.8804
-0.3267 -2.1132 -0.5687
0.5862 -0.8059 -1.1239
Paramagnetic contribution to J (Hz):
0.9032 1.5027 -2.7181
0.2666 2.0132 0.5325
-0.4915 0.8038 1.1286
Fermi-contact contribution to J (Hz):
-3.0721 0.0000 0.0000
0.0000 -3.0721 0.0000
0.0000 0.0000 -3.0721
Spin-dipolar contribution to J (Hz):
0.0228 -0.0211 0.0203
-0.0214 0.0325 0.0494
0.0125 0.0060 0.0180
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6241 0.1747 -0.0454
0.1747 0.0391 0.4433
-0.0454 0.4433 0.5850
Total spin-spin coupling tensor J (Hz):
-3.6109 0.1225 0.1371
0.0932 -3.1005 0.4565
0.0617 0.4472 -2.4644
Diagonalized JT*J matrix:
J[16,18](DSO) -1.662 -1.821 -0.595 iso= -1.359
J[16,18](PSO) 1.649 1.732 0.665 iso= 1.348
J[16,18](FC) -3.072 -3.072 -3.072 iso= -3.072
J[16,18](SD) 0.045 -0.002 0.031 iso= 0.024
J[16,18](SD/FC) 0.824 -0.163 -0.661 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) -2.216 -3.327 -3.633 iso= -3.059
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5366
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3240 -0.7019 1.5242
0.7451 -2.2729 1.1200
1.2483 -1.5418 1.8561
Paramagnetic contribution to J (Hz):
2.2413 0.7300 -1.2912
-0.7177 2.0963 -1.1228
-1.0741 1.5865 -1.6581
Fermi-contact contribution to J (Hz):
-2.9079 0.0000 0.0000
0.0000 -2.9079 0.0000
0.0000 0.0000 -2.9079
Spin-dipolar contribution to J (Hz):
-0.0301 -0.0184 -0.0012
0.0771 -0.0075 0.0259
-0.0151 -0.0451 -0.0313
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2639 0.0860 0.4745
0.0860 -0.2989 -0.2522
0.4745 -0.2522 0.0351
Total spin-spin coupling tensor J (Hz):
-2.7568 0.0956 0.7062
0.1904 -3.3909 -0.2292
0.6335 -0.2527 -2.7060
Diagonalized JT*J matrix:
J[16,19](DSO) 1.254 -1.943 -2.052 iso= -0.914
J[16,19](PSO) -0.991 1.779 1.891 iso= 0.893
J[16,19](FC) -2.908 -2.908 -2.908 iso= -2.908
J[16,19](SD) -0.040 0.014 -0.042 iso= -0.023
J[16,19](SD/FC) 0.628 -0.071 -0.557 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) -2.057 -3.129 -3.668 iso= -2.951
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4244
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5777 0.5489 0.9054
-1.1674 -0.9217 6.2686
-0.7229 -0.7433 3.8776
Paramagnetic contribution to J (Hz):
1.1569 -0.5979 -1.0628
1.0660 0.7840 -5.6920
0.5583 1.2484 -3.3079
Fermi-contact contribution to J (Hz):
6.3685 0.0000 0.0000
0.0000 6.3685 0.0000
0.0000 0.0000 6.3685
Spin-dipolar contribution to J (Hz):
0.0293 -0.0554 -0.0294
0.0787 0.1721 0.0403
-0.1019 0.0243 0.1971
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3477 0.1194 0.1743
0.1194 -0.0805 0.3727
0.1743 0.3727 0.4284
Total spin-spin coupling tensor J (Hz):
5.6293 0.0151 -0.0125
0.0967 6.3225 0.9896
-0.0923 0.9021 7.5636
Diagonalized JT*J matrix:
J[16,20](DSO) -1.440 -2.290 5.108 iso= 0.459
J[16,20](PSO) 1.009 1.866 -4.243 iso= -0.456
J[16,20](FC) 6.368 6.368 6.368 iso= 6.368
J[16,20](SD) 0.016 0.163 0.219 iso= 0.133
J[16,20](SD/FC) -0.351 -0.270 0.621 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) 5.603 5.838 8.074 iso= 6.505
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0577
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.1325 0.6057 -0.7088
0.5307 -4.5114 -1.3766
-1.7005 -2.3888 2.6563
Paramagnetic contribution to J (Hz):
4.8381 -0.5547 0.4377
-0.5099 4.2004 1.3160
1.4813 2.3194 -2.0492
Fermi-contact contribution to J (Hz):
11.3767 0.0000 0.0000
0.0000 11.3767 0.0000
0.0000 0.0000 11.3767
Spin-dipolar contribution to J (Hz):
0.0577 0.0150 0.0245
-0.0242 0.0474 -0.0190
0.0372 -0.0074 -0.0195
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1388 0.2401 0.4714
0.2401 0.2645 -0.7008
0.4714 -0.7008 -0.1256
Total spin-spin coupling tensor J (Hz):
11.0011 0.3061 0.2248
0.2366 11.3775 -0.7804
0.2895 -0.7777 11.8387
Diagonalized JT*J matrix:
J[16,21](DSO) -3.907 -4.919 1.839 iso= -2.329
J[16,21](PSO) 3.899 4.598 -1.508 iso= 2.330
J[16,21](FC) 11.377 11.377 11.377 iso= 11.377
J[16,21](SD) 0.012 0.055 0.019 iso= 0.029
J[16,21](SD/FC) -0.868 0.172 0.696 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) 10.513 11.283 12.422 iso= 11.406
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8542
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2271 0.9053 -2.8409
0.3700 -2.9787 -0.3220
-2.4526 -0.7931 -0.2801
Paramagnetic contribution to J (Hz):
1.3363 -0.9033 2.6160
-0.3683 2.8365 0.3249
2.1748 0.7809 0.3326
Fermi-contact contribution to J (Hz):
-0.6369 0.0000 0.0000
0.0000 -0.6369 0.0000
0.0000 0.0000 -0.6369
Spin-dipolar contribution to J (Hz):
-0.0155 -0.0062 0.0314
-0.0136 0.0112 -0.0046
-0.0114 -0.0186 -0.0142
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1087 0.1389 0.1354
0.1389 0.1606 -0.1203
0.1354 -0.1203 -0.0519
Total spin-spin coupling tensor J (Hz):
-0.6519 0.1347 -0.0581
0.1270 -0.6072 -0.1221
-0.1539 -0.1512 -0.6505
Diagonalized JT*J matrix:
J[16,22](DSO) 0.745 -3.411 -1.820 iso= -1.495
J[16,22](PSO) -0.606 3.282 1.829 iso= 1.502
J[16,22](FC) -0.637 -0.637 -0.637 iso= -0.637
J[16,22](SD) -0.008 0.000 -0.011 iso= -0.006
J[16,22](SD/FC) 0.120 0.010 -0.130 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,22](Total) -0.385 -0.756 -0.768 iso= -0.637
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3791
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3602 0.4531 -2.3793
-2.6512 -0.8235 2.6324
-0.8419 -0.3386 0.1267
Paramagnetic contribution to J (Hz):
-0.2689 -0.5948 2.1920
2.4829 0.7169 -2.5358
0.6562 0.4356 -0.2046
Fermi-contact contribution to J (Hz):
0.4403 0.0000 0.0000
0.0000 0.4403 0.0000
0.0000 0.0000 0.4403
Spin-dipolar contribution to J (Hz):
0.0047 0.0134 -0.0094
-0.0203 0.0272 -0.0027
-0.0347 -0.0121 -0.0091
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0385 -0.0535 -0.0061
-0.0535 -0.0290 0.0832
-0.0061 0.0832 -0.0095
Total spin-spin coupling tensor J (Hz):
0.5748 -0.1819 -0.2029
-0.2422 0.3319 0.1771
-0.2265 0.1680 0.3438
Diagonalized JT*J matrix:
J[16,23](DSO) -1.523 -1.271 2.457 iso= -0.112
J[16,23](PSO) 1.333 1.073 -2.163 iso= 0.081
J[16,23](FC) 0.440 0.440 0.440 iso= 0.440
J[16,23](SD) 0.018 -0.016 0.021 iso= 0.008
J[16,23](SD/FC) -0.103 0.013 0.090 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,23](Total) 0.165 0.240 0.846 iso= 0.417
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4365
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7188 3.2828 5.7325
-0.1513 -1.4939 -0.1539
-0.3480 1.9620 1.8562
Paramagnetic contribution to J (Hz):
1.1144 -2.9263 -5.1730
0.7750 0.9498 0.4543
1.3741 -1.8260 -1.4746
Fermi-contact contribution to J (Hz):
11.4499 0.0000 0.0000
0.0000 11.4499 0.0000
0.0000 0.0000 11.4499
Spin-dipolar contribution to J (Hz):
0.0263 0.1927 0.4629
-0.2228 -0.1090 -0.0215
-0.2640 0.2387 0.0825
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0582 -0.1269 -0.2307
-0.1269 0.1157 -0.0815
-0.2307 -0.0815 -0.1740
Total spin-spin coupling tensor J (Hz):
10.9300 0.4222 0.7917
0.2739 10.9126 0.1974
0.5314 0.2932 11.7400
Diagonalized JT*J matrix:
J[17,18](DSO) -3.659 -1.458 3.761 iso= -0.452
J[17,18](PSO) 2.439 0.963 -2.812 iso= 0.197
J[17,18](FC) 11.450 11.450 11.450 iso= 11.450
J[17,18](SD) -0.006 -0.175 0.181 iso= -0.000
J[17,18](SD/FC) 0.242 0.113 -0.355 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 10.465 10.893 12.225 iso= 11.194
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1110
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8458 -0.1763 -0.7163
-0.7098 -3.0597 3.0441
-1.6425 3.2958 -0.1151
Paramagnetic contribution to J (Hz):
5.2187 0.5283 1.1335
0.9637 2.6725 -3.0401
1.8878 -3.2282 0.0897
Fermi-contact contribution to J (Hz):
18.6402 0.0000 0.0000
0.0000 18.6402 0.0000
0.0000 0.0000 18.6402
Spin-dipolar contribution to J (Hz):
0.4067 -0.1056 0.1040
-0.0775 0.0328 0.1080
0.1588 0.0907 0.1964
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3805 -0.3219 -1.0521
-0.3219 0.5710 0.0250
-1.0521 0.0250 -0.1906
Total spin-spin coupling tensor J (Hz):
18.0393 -0.0756 -0.5310
-0.1455 18.8568 0.1370
-0.6481 0.1834 18.6206
Diagonalized JT*J matrix:
J[17,19](DSO) -5.280 -5.012 1.271 iso= -3.007
J[17,19](PSO) 5.123 4.713 -1.854 iso= 2.660
J[17,19](FC) 18.640 18.640 18.640 iso= 18.640
J[17,19](SD) 0.465 -0.057 0.228 iso= 0.212
J[17,19](SD/FC) -1.276 0.434 0.843 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 17.673 18.717 19.127 iso= 18.506
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3455 -0.6370 -0.9382
-2.5658 -0.1771 2.0575
-1.1651 0.8418 -1.6909
Paramagnetic contribution to J (Hz):
2.2916 0.4865 0.8083
2.4398 0.1637 -1.9501
1.0865 -0.8035 1.6287
Fermi-contact contribution to J (Hz):
-0.5609 0.0000 0.0000
0.0000 -0.5609 0.0000
0.0000 0.0000 -0.5609
Spin-dipolar contribution to J (Hz):
-0.0443 0.0388 -0.0100
0.0141 -0.0223 -0.0205
-0.0031 -0.0192 -0.0243
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0279 0.0897 0.0893
0.0897 -0.1232 -0.1350
0.0893 -0.1350 0.1511
Total spin-spin coupling tensor J (Hz):
-0.6869 -0.0221 -0.0506
-0.0222 -0.7198 -0.0481
0.0076 -0.1159 -0.4962
Diagonalized JT*J matrix:
J[17,20](DSO) -2.251 -0.910 -1.052 iso= -1.405
J[17,20](PSO) 2.165 0.960 0.959 iso= 1.361
J[17,20](FC) -0.561 -0.561 -0.561 iso= -0.561
J[17,20](SD) -0.011 -0.059 -0.020 iso= -0.030
J[17,20](SD/FC) 0.190 -0.107 -0.083 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) -0.469 -0.677 -0.758 iso= -0.634
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7657
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6009 -1.1203 -1.6708
-0.1290 -2.2637 0.1787
-2.9204 1.7807 -0.2035
Paramagnetic contribution to J (Hz):
1.5931 1.0237 1.4810
0.0806 2.1817 -0.1093
2.7722 -1.6816 0.1643
Fermi-contact contribution to J (Hz):
-0.5272 0.0000 0.0000
0.0000 -0.5272 0.0000
0.0000 0.0000 -0.5272
Spin-dipolar contribution to J (Hz):
-0.0601 0.0115 0.0251
0.0238 -0.0011 -0.0167
-0.0081 -0.0133 -0.0366
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0522 0.1341 0.1645
0.1341 0.1524 0.0004
0.1645 0.0004 -0.1002
Total spin-spin coupling tensor J (Hz):
-0.6473 0.0490 -0.0003
0.1095 -0.4580 0.0531
0.0080 0.0861 -0.7032
Diagonalized JT*J matrix:
J[17,21](DSO) -2.307 0.362 -2.123 iso= -1.356
J[17,21](PSO) 2.209 -0.231 1.962 iso= 1.313
J[17,21](FC) -0.527 -0.527 -0.527 iso= -0.527
J[17,21](SD) -0.004 -0.069 -0.025 iso= -0.033
J[17,21](SD/FC) 0.216 -0.203 -0.013 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.414 -0.668 -0.726 iso= -0.603
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8738
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3738 -3.0620 -1.0684
-7.5911 -3.5800 0.3905
-8.9791 3.1864 -6.4433
Paramagnetic contribution to J (Hz):
1.0910 2.0202 0.9156
5.9529 3.3555 0.3630
7.7858 -2.0660 6.4340
Fermi-contact contribution to J (Hz):
2.2703 0.0000 0.0000
0.0000 2.2703 0.0000
0.0000 0.0000 2.2703
Spin-dipolar contribution to J (Hz):
0.5043 0.3498 1.0362
-0.6050 0.0528 0.0186
-0.6429 0.6164 0.5028
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2121 1.0521 -1.1199
1.0521 2.0084 -2.1076
-1.1199 -2.1076 -0.7960
Total spin-spin coupling tensor J (Hz):
3.0274 0.3601 -0.2365
-1.1910 4.1070 -1.3356
-2.9561 -0.3708 1.9678
Diagonalized JT*J matrix:
J[18,19](DSO) -8.005 -6.484 4.839 iso= -3.216
J[18,19](PSO) 8.074 5.252 -2.445 iso= 3.627
J[18,19](FC) 2.270 2.270 2.270 iso= 2.270
J[18,19](SD) 0.722 -0.174 0.511 iso= 0.353
J[18,19](SD/FC) -2.174 3.582 -1.408 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 0.889 4.446 3.767 iso= 3.034
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0135
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1601 -0.4330 0.2647
-2.8147 -0.7402 -0.5690
-0.3443 -0.0026 -1.7570
Paramagnetic contribution to J (Hz):
0.2896 0.3236 -0.2227
2.6605 0.6856 0.5301
0.3573 -0.0284 1.6330
Fermi-contact contribution to J (Hz):
0.0786 0.0000 0.0000
0.0000 0.0786 0.0000
0.0000 0.0000 0.0786
Spin-dipolar contribution to J (Hz):
-0.0319 0.0045 -0.0212
0.0326 -0.0160 0.0007
0.0224 -0.0249 -0.0223
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1204 0.1117 -0.0657
0.1117 0.0057 0.0220
-0.0657 0.0220 0.1145
Total spin-spin coupling tensor J (Hz):
0.0558 0.0067 -0.0449
-0.0100 0.0136 -0.0161
-0.0302 -0.0338 0.0467
Diagonalized JT*J matrix:
J[18,20](DSO) -2.174 1.000 -1.483 iso= -0.886
J[18,20](PSO) 2.036 -0.836 1.409 iso= 0.869
J[18,20](FC) 0.079 0.079 0.079 iso= 0.079
J[18,20](SD) -0.022 -0.035 -0.014 iso= -0.023
J[18,20](SD/FC) 0.074 -0.175 0.101 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -0.007 0.032 0.091 iso= 0.039
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8559
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0048 -0.5591 0.3072
0.1277 -1.5626 -0.1241
-2.2256 0.3425 -1.8868
Paramagnetic contribution to J (Hz):
-0.7831 0.5024 -0.3161
-0.1734 1.4474 0.1071
2.1651 -0.3416 1.7305
Fermi-contact contribution to J (Hz):
-0.0316 0.0000 0.0000
0.0000 -0.0316 0.0000
0.0000 0.0000 -0.0316
Spin-dipolar contribution to J (Hz):
-0.0472 -0.0069 -0.0199
0.0294 -0.0080 -0.0137
0.0375 -0.0186 -0.0250
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2215 0.0082 0.0039
0.0082 0.1396 0.0198
0.0039 0.0198 0.0818
Total spin-spin coupling tensor J (Hz):
-0.0786 -0.0554 -0.0249
-0.0080 -0.0152 -0.0108
-0.0192 0.0020 -0.1311
Diagonalized JT*J matrix:
J[18,21](DSO) -0.292 -0.027 -2.126 iso= -0.815
J[18,21](PSO) 0.351 0.054 1.989 iso= 0.798
J[18,21](FC) -0.032 -0.032 -0.032 iso= -0.032
J[18,21](SD) -0.037 -0.018 -0.025 iso= -0.027
J[18,21](SD/FC) 0.002 -0.054 0.052 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.007 -0.077 -0.141 iso= -0.075
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4642
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4494 0.8561 1.6147
-2.8040 2.1242 -2.9766
-0.1724 -0.0823 2.2976
Paramagnetic contribution to J (Hz):
-1.0618 -1.2263 -1.2215
2.3572 -2.3166 2.7560
0.5311 -0.1134 -2.5384
Fermi-contact contribution to J (Hz):
-0.1253 0.0000 0.0000
0.0000 -0.1253 0.0000
0.0000 0.0000 -0.1253
Spin-dipolar contribution to J (Hz):
0.0067 -0.0986 0.0243
0.0279 0.0215 0.0372
0.0859 -0.0527 0.0141
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0537 -0.3906 0.3297
-0.3906 0.0119 -0.3454
0.3297 -0.3454 0.0419
Total spin-spin coupling tensor J (Hz):
0.2153 -0.8594 0.7471
-0.8095 -0.2843 -0.5287
0.7744 -0.5938 -0.3100
Diagonalized JT*J matrix:
J[19,20](DSO) 1.111 0.918 3.842 iso= 1.957
J[19,20](PSO) -1.534 -1.265 -3.117 iso= -1.972
J[19,20](FC) -0.125 -0.125 -0.125 iso= -0.125
J[19,20](SD) -0.013 -0.023 0.078 iso= 0.014
J[19,20](SD/FC) -0.272 -0.402 0.674 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) -0.834 -0.898 1.352 iso= -0.126
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3318
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3055 1.8345 2.3085
1.4992 2.6973 0.2571
-2.7333 -0.5420 1.0543
Paramagnetic contribution to J (Hz):
-2.4080 -1.6619 -2.1273
-1.3158 -3.1426 -0.2542
2.8201 0.5626 -1.5129
Fermi-contact contribution to J (Hz):
-0.2947 0.0000 0.0000
0.0000 -0.2947 0.0000
0.0000 0.0000 -0.2947
Spin-dipolar contribution to J (Hz):
0.0655 0.0518 -0.1022
0.0748 -0.0347 0.0109
0.1214 0.0289 -0.0185
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6285 0.5836 0.0093
0.5836 -0.1802 0.0558
0.0093 0.0558 -0.4483
Total spin-spin coupling tensor J (Hz):
1.2967 0.8081 0.0883
0.8419 -0.9550 0.0695
0.2175 0.1053 -1.2202
Diagonalized JT*J matrix:
J[19,21](DSO) 1.481 1.397 4.178 iso= 2.352
J[19,21](PSO) -1.954 -1.767 -3.343 iso= -2.355
J[19,21](FC) -0.295 -0.295 -0.295 iso= -0.295
J[19,21](SD) -0.016 -0.058 0.087 iso= 0.004
J[19,21](SD/FC) -0.345 -0.511 0.856 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) -1.129 -1.233 1.484 iso= -0.293
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5677
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9616 0.5283 1.3014
0.3446 -0.4352 -0.0357
-1.1710 -0.0636 -0.8494
Paramagnetic contribution to J (Hz):
-0.8153 -0.5224 -1.2722
-0.3416 0.3777 0.0368
1.2211 0.0710 0.7705
Fermi-contact contribution to J (Hz):
0.0464 0.0000 0.0000
0.0000 0.0464 0.0000
0.0000 0.0000 0.0464
Spin-dipolar contribution to J (Hz):
0.0192 0.0021 0.0014
-0.0060 0.0051 0.0075
0.0017 0.0019 0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0041 0.0275 -0.0219
0.0275 0.0044 0.0122
-0.0219 0.0122 -0.0084
Total spin-spin coupling tensor J (Hz):
0.2158 0.0356 0.0087
0.0245 -0.0017 0.0208
0.0298 0.0214 -0.0296
Diagonalized JT*J matrix:
J[19,22](DSO) -0.645 -0.747 1.069 iso= -0.108
J[19,22](PSO) 0.586 0.672 -0.925 iso= 0.111
J[19,22](FC) 0.046 0.046 0.046 iso= 0.046
J[19,22](SD) 0.010 0.007 0.018 iso= 0.012
J[19,22](SD/FC) 0.006 -0.018 0.012 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,22](Total) 0.004 -0.040 0.221 iso= 0.062
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6680
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3271 0.3152 1.1258
-1.5125 -0.5292 -0.9910
-0.0323 -0.0034 -0.4462
Paramagnetic contribution to J (Hz):
-0.2144 -0.3746 -1.0733
1.4711 0.4670 0.9689
0.1000 -0.0349 0.4050
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):
0.0171 -0.0066 0.0015
-0.0033 0.0073 0.0007
0.0019 0.0055 0.0113
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0276 -0.0299 0.0003
-0.0299 0.0132 -0.0115
0.0003 -0.0115 0.0144
Total spin-spin coupling tensor J (Hz):
0.1214 -0.0960 0.0543
-0.0746 -0.0225 -0.0328
0.0699 -0.0443 0.0036
Diagonalized JT*J matrix:
J[19,23](DSO) -0.690 -0.908 0.949 iso= -0.216
J[19,23](PSO) 0.629 0.842 -0.814 iso= 0.219
J[19,23](FC) 0.019 0.019 0.019 iso= 0.019
J[19,23](SD) 0.010 0.007 0.018 iso= 0.012
J[19,23](SD/FC) 0.008 -0.021 0.013 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,23](Total) -0.023 -0.062 0.187 iso= 0.034
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7754
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6312 0.3800 -0.2848
3.8000 4.7853 -1.7960
-4.3530 -11.3121 -3.7393
Paramagnetic contribution to J (Hz):
4.6356 0.3102 0.3623
-2.8369 -3.0062 0.6531
4.1487 9.5405 3.8387
Fermi-contact contribution to J (Hz):
-13.1924 0.0000 0.0000
0.0000 -13.1924 0.0000
0.0000 0.0000 -13.1924
Spin-dipolar contribution to J (Hz):
0.0518 0.1825 0.5733
0.5350 0.5650 0.3239
0.1901 -0.4856 0.7081
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.4676 -2.1420 -2.3832
-2.1420 -0.5915 0.1630
-2.3832 0.1630 -1.8761
Total spin-spin coupling tensor J (Hz):
-11.6685 -1.2693 -1.7324
-0.6438 -11.4398 -0.6560
-2.3974 -2.0942 -14.2610
Diagonalized JT*J matrix:
J[20,21](DSO) -5.612 8.924 -7.897 iso= -1.528
J[20,21](PSO) 4.264 -6.156 7.360 iso= 1.823
J[20,21](FC) -13.192 -13.192 -13.192 iso= -13.192
J[20,21](SD) -0.276 0.693 0.908 iso= 0.442
J[20,21](SD/FC) 4.359 -1.175 -3.184 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) -10.457 -10.907 -16.006 iso= -12.456
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9093
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7778 4.2295 0.4301
1.9339 -1.8807 -0.0073
-3.0972 -2.1060 -3.5707
Paramagnetic contribution to J (Hz):
-0.2716 -3.9109 -0.5514
-1.5938 1.6231 -0.0658
3.0076 2.0911 3.2060
Fermi-contact contribution to J (Hz):
4.2853 0.0000 0.0000
0.0000 4.2853 0.0000
0.0000 0.0000 4.2853
Spin-dipolar contribution to J (Hz):
-0.0402 0.0042 0.0085
-0.0051 -0.0473 0.0151
-0.0130 0.0337 -0.0265
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6890 0.1153 -0.1364
0.1153 0.4508 -0.1913
-0.1364 -0.1913 0.2383
Total spin-spin coupling tensor J (Hz):
4.0623 0.4381 -0.2492
0.4503 4.4312 -0.2495
-0.2390 -0.1726 4.1324
Diagonalized JT*J matrix:
J[20,22](DSO) -2.858 -4.083 2.268 iso= -1.558
J[20,22](PSO) 2.844 3.704 -1.990 iso= 1.519
J[20,22](FC) 4.285 4.285 4.285 iso= 4.285
J[20,22](SD) -0.048 -0.011 -0.056 iso= -0.038
J[20,22](SD/FC) -0.482 0.129 0.354 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 3.741 4.024 4.862 iso= 4.209
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3292
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.3327 3.0653 1.0108
-4.5202 -2.0761 -1.1995
0.4026 0.2026 0.2207
Paramagnetic contribution to J (Hz):
-3.3507 -3.1691 -0.7265
4.2725 1.6790 1.1770
-0.1561 -0.1958 -0.6952
Fermi-contact contribution to J (Hz):
11.9163 0.0000 0.0000
0.0000 11.9163 0.0000
0.0000 0.0000 11.9163
Spin-dipolar contribution to J (Hz):
0.2949 -0.0477 0.0249
0.0458 0.3067 0.0167
0.0597 -0.0008 0.0642
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5434 -0.0978 0.1187
-0.0978 -0.3771 -0.1298
0.1187 -0.1298 -0.1662
Total spin-spin coupling tensor J (Hz):
13.7365 -0.2494 0.4278
-0.2997 11.4487 -0.1356
0.4249 -0.1238 11.3397
Diagonalized JT*J matrix:
J[20,23](DSO) -0.540 -1.530 4.548 iso= 0.826
J[20,23](PSO) 0.052 1.079 -3.498 iso= -0.789
J[20,23](FC) 11.916 11.916 11.916 iso= 11.916
J[20,23](SD) 0.103 0.260 0.302 iso= 0.222
J[20,23](SD/FC) -0.301 -0.276 0.577 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) 11.231 11.449 13.846 iso= 12.175
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2892
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.5781 -2.3286 4.7262
0.9426 0.1678 0.3390
-2.4643 0.6978 -1.4743
Paramagnetic contribution to J (Hz):
-3.5388 2.1198 -4.4114
-1.1220 -0.6853 -0.4081
2.6429 -0.7550 1.0702
Fermi-contact contribution to J (Hz):
13.7578 0.0000 0.0000
0.0000 13.7578 0.0000
0.0000 0.0000 13.7578
Spin-dipolar contribution to J (Hz):
0.3176 0.0113 -0.0735
-0.0259 0.1151 -0.1028
0.0700 -0.1112 0.2509
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6119 -0.1224 0.1862
-0.1224 -0.2097 0.0489
0.1862 0.0489 -0.4022
Total spin-spin coupling tensor J (Hz):
15.7266 -0.3198 0.4276
-0.3277 13.1458 -0.1230
0.4348 -0.1195 13.2025
Diagonalized JT*J matrix:
J[21,22](DSO) 0.007 -1.593 4.858 iso= 1.091
J[21,22](PSO) -0.541 1.139 -3.752 iso= -1.051
J[21,22](FC) 13.758 13.758 13.758 iso= 13.758
J[21,22](SD) 0.065 0.300 0.318 iso= 0.228
J[21,22](SD/FC) -0.240 -0.419 0.659 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) 13.049 13.184 15.841 iso= 14.025
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9158
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8441 -1.9905 3.1592
-3.3072 -0.4482 -4.2072
0.3579 -0.7387 -2.4567
Paramagnetic contribution to J (Hz):
2.0146 1.5786 -2.8733
2.8957 0.3790 4.0148
-0.0547 0.4770 2.2399
Fermi-contact contribution to J (Hz):
4.5147 0.0000 0.0000
0.0000 4.5147 0.0000
0.0000 0.0000 4.5147
Spin-dipolar contribution to J (Hz):
-0.0446 -0.0008 0.0144
-0.0145 -0.0445 0.0286
-0.0109 0.0160 -0.0242
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6338 0.2277 -0.2273
0.2277 0.4243 -0.1601
-0.2273 -0.1601 0.2096
Total spin-spin coupling tensor J (Hz):
4.0069 -0.1849 0.0730
-0.1982 4.8253 -0.3238
0.0649 -0.4057 4.4833
Diagonalized JT*J matrix:
J[21,23](DSO) -2.881 -4.105 2.237 iso= -1.583
J[21,23](PSO) 2.869 3.726 -1.962 iso= 1.544
J[21,23](FC) 4.515 4.515 4.515 iso= 4.515
J[21,23](SD) -0.047 -0.010 -0.056 iso= -0.038
J[21,23](SD/FC) -0.492 0.132 0.360 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) 3.964 4.258 5.094 iso= 4.439
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7747
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.1245 -0.3473 0.5875
6.1332 4.4736 -11.0248
-1.3139 -2.4636 -2.9177
Paramagnetic contribution to J (Hz):
5.2280 0.4930 -1.1847
-5.5156 -2.6144 9.2724
0.5768 1.2635 2.8386
Fermi-contact contribution to J (Hz):
-13.1874 0.0000 0.0000
0.0000 -13.1874 0.0000
0.0000 0.0000 -13.1874
Spin-dipolar contribution to J (Hz):
0.2373 -0.5147 -0.4415
0.0891 0.7009 -0.4219
-0.6418 0.2941 0.3892
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.3122 1.3917 3.3796
1.3917 -1.4372 0.0396
3.3796 0.0396 0.1234
Total spin-spin coupling tensor J (Hz):
-12.5344 1.0227 2.3409
2.0984 -12.0645 -2.1346
2.0008 -0.8663 -12.7540
Diagonalized JT*J matrix:
J[22,23](DSO) -5.606 8.921 -7.883 iso= -1.523
J[22,23](PSO) 4.257 -6.151 7.346 iso= 1.817
J[22,23](FC) -13.187 -13.187 -13.187 iso= -13.187
J[22,23](SD) -0.274 0.695 0.907 iso= 0.442
J[22,23](SD/FC) 4.358 -1.177 -3.183 iso= -0.001
--------------- --------------- --------------- ---------------
J[22,23](Total) -10.453 -10.900 -16.000 iso= -12.451
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 3.035 11.198 -3.078 0.129 0.000
11 H 3.035 0.000 18.464 -2.948 0.041 0.000
12 H 11.198 18.464 0.000 3.483 -0.175 0.040
13 H -3.078 -2.948 3.483 0.000 3.657 -3.685
14 H 0.129 0.041 -0.175 3.657 0.000 9.561
15 H 0.000 0.000 0.040 -3.685 9.561 0.000
16 H 0.000 0.000 -0.065 2.876 -3.655 3.651
17 H 0.000 0.000 0.000 -0.063 0.038 -0.143
18 H 0.000 0.000 0.000 0.000 0.000 0.124
19 H 0.000 0.000 0.000 0.000 0.000 0.037
20 H 0.000 0.037 0.000 0.415 -0.053 1.040
21 H 0.000 0.062 0.000 -0.652 0.079 -0.365
22 H -0.062 -0.360 -0.606 11.349 -0.366 0.074
23 H 0.057 -0.137 -0.635 6.670 1.039 -0.049
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.000 0.000 0.000 0.000
11 H 0.000 0.000 0.000 0.000 0.037 0.062
12 H -0.065 0.000 0.000 0.000 0.000 0.000
13 H 2.876 -0.063 0.000 0.000 0.415 -0.652
14 H -3.655 0.038 0.000 0.000 -0.053 0.079
15 H 3.651 -0.143 0.124 0.037 1.040 -0.365
16 H 0.000 3.493 -3.059 -2.951 6.505 11.406
17 H 3.493 0.000 11.194 18.506 -0.634 -0.603
18 H -3.059 11.194 0.000 3.034 0.039 -0.075
19 H -2.951 18.506 3.034 0.000 -0.126 -0.293
20 H 6.505 -0.634 0.039 -0.126 0.000 -12.456
21 H 11.406 -0.603 -0.075 -0.293 -12.456 0.000
22 H -0.637 0.000 0.000 0.062 4.209 14.025
23 H 0.417 0.000 0.000 0.034 12.175 4.439
22 H 23 H
10 H -0.062 0.057
11 H -0.360 -0.137
12 H -0.606 -0.635
13 H 11.349 6.670
14 H -0.366 1.039
15 H 0.074 -0.049
16 H -0.637 0.417
17 H 0.000 0.000
18 H 0.000 0.000
19 H 0.062 0.034
20 H 4.209 12.175
21 H 14.025 4.439
22 H 0.000 -12.451
23 H -12.451 0.000
NMR spin-spin coupling calculation done in 7.6 sec
Maximum memory used throughout the entire PROP-calculation: 220.7 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 ... 396.996 sec (= 6.617 min)
Startup calculation ... 9.677 sec (= 0.161 min) 2.4 %
SCF iterations ... 121.729 sec (= 2.029 min) 30.7 %
Property integrals ... 13.382 sec (= 0.223 min) 3.4 %
SCF Response ... 243.350 sec (= 4.056 min) 61.3 %
Property calculations ... 8.858 sec (= 0.148 min) 2.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 6 minutes 37 seconds 840 msec
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