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*****************
* O R C A *
*****************
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:32:49 2026
* Host name: algochem-pc1
* Process ID: 52488
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.414763 0.484424 -0.136508
C 1.111498 -0.233779 -0.355275
C -0.095024 0.669414 -0.028862
C -1.426009 -0.010568 -0.375049
C -2.655128 0.737251 0.093515
C -2.690669 1.922687 0.724998
C -1.451842 -1.445583 0.117621
C -0.352061 -2.113222 0.516967
C 1.033977 -1.527254 0.484296
C 3.355494 0.702337 -1.070999
H 2.585174 0.851952 0.894290
H 1.045012 -0.519813 -1.429290
H -0.005675 1.634260 -0.568878
H -0.080217 0.907155 1.058360
H -1.509636 -0.054171 -1.491807
H -3.612003 0.228089 -0.128280
H -1.777546 2.484913 0.975938
H -3.648731 2.381545 1.014412
H -2.434919 -1.946317 0.149829
H -0.454827 -3.148334 0.885435
H 1.757587 -2.273365 0.090059
H 1.376698 -1.320482 1.526410
H 4.289302 1.237766 -0.838413
H 3.224783 0.351095 -2.108769
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963
1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372
2 C 6.0000 0 12.011 -0.179569 1.265009 -0.054541
3 C 6.0000 0 12.011 -2.694766 -0.019971 -0.708740
4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718
5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048
6 C 6.0000 0 12.011 -2.743584 -2.731756 0.222271
7 C 6.0000 0 12.011 -0.665299 -3.993411 0.976926
8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187
9 C 6.0000 0 12.011 6.340965 1.327225 -2.023895
10 H 1.0000 0 1.008 4.885271 1.609956 1.689963
11 H 1.0000 0 1.008 1.974786 -0.982304 -2.700967
12 H 1.0000 0 1.008 -0.010724 3.088304 -1.075024
13 H 1.0000 0 1.008 -0.151588 1.714275 2.000011
14 H 1.0000 0 1.008 -2.852799 -0.102368 -2.819107
15 H 1.0000 0 1.008 -6.825696 0.431026 -0.242414
16 H 1.0000 0 1.008 -3.359075 4.695805 1.844256
17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961
18 H 1.0000 0 1.008 -4.601330 -3.678006 0.283136
19 H 1.0000 0 1.008 -0.859498 -5.949489 1.673230
20 H 1.0000 0 1.008 3.321358 -4.296037 0.170187
21 H 1.0000 0 1.008 2.601582 -2.495349 2.884497
22 H 1.0000 0 1.008 8.105606 2.339039 -1.584371
23 H 1.0000 0 1.008 6.093957 0.663473 -3.984996
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504052595398 0.00000000 0.00000000
C 2 1 0 1.542075996280 111.56065568 0.00000000
C 3 2 1 1.534191001642 111.80290081 174.62608592
C 4 3 2 1.513115658176 114.56924785 171.97575749
C 5 4 3 1.343611719235 127.09010544 2.26715457
C 4 3 2 1.517451522459 111.14003427 45.60999715
C 7 4 3 1.347121861599 123.43756787 345.70229600
C 8 7 4 1.505166844144 123.53202448 358.20677057
C 1 2 3 1.343776141703 125.65431046 239.30586328
H 1 2 3 1.107547405987 115.28699640 59.40860249
H 2 1 3 1.113437945095 108.34342442 118.67365953
H 3 2 1 1.109291813624 110.08230620 51.77223080
H 3 2 1 1.113010201038 108.75151550 295.11170164
H 4 3 2 1.120733298917 107.86806133 289.10885372
H 5 4 3 1.106367357569 114.39491668 181.91010978
H 6 5 4 1.101300400347 122.38258819 359.69876786
H 6 5 4 1.100996786282 120.94828564 179.46716064
H 7 4 3 1.103726543103 116.97918708 165.19286220
H 8 7 4 1.103533583687 119.19814212 178.55534284
H 9 8 7 1.111627576390 110.23233690 223.44092013
H 9 8 7 1.116339523989 109.54526459 108.61601998
H 10 1 2 1.101261931741 121.70776300 180.00186793
H 10 1 2 1.103368878021 121.30007411 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842247496315 0.00000000 0.00000000
C 2 1 0 2.914101310662 111.56065568 0.00000000
C 3 2 1 2.899200830229 111.80290081 174.62608592
C 4 3 2 2.859374202901 114.56924785 171.97575749
C 5 4 3 2.539058179682 127.09010544 2.26715457
C 4 3 2 2.867567798950 111.14003427 45.60999715
C 7 4 3 2.545691387440 123.43756787 345.70229600
C 8 7 4 2.844353121290 123.53202448 358.20677057
C 1 2 3 2.539368893117 125.65431046 239.30586328
H 1 2 3 2.092961277651 115.28699640 59.40860249
H 2 1 3 2.104092783345 108.34342442 118.67365953
H 3 2 1 2.096257730350 110.08230620 51.77223080
H 3 2 1 2.103284464222 108.75151550 295.11170164
H 4 3 2 2.117879004120 107.86806133 289.10885372
H 5 4 3 2.090731309315 114.39491668 181.91010978
H 6 5 4 2.081156147834 122.38258819 359.69876786
H 6 5 4 2.080582400401 120.94828564 179.46716064
H 7 4 3 2.085740893203 116.97918708 165.19286220
H 8 7 4 2.085376252752 119.19814212 178.55534284
H 9 8 7 2.100671682291 110.23233690 223.44092013
H 9 8 7 2.109575972812 109.54526459 108.61601998
H 10 1 2 2.081083452703 121.70776300 180.00186793
H 10 1 2 2.085065004151 121.30007411 0.00000000
---------------------
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 ... 70105
Total number of primitive shell pairs ... 199111
Primitive shell pairs kept ... 103029
la=0 lb=0: 10570 shell pairs
la=1 lb=0: 16900 shell pairs
la=1 lb=1: 6890 shell pairs
la=2 lb=0: 10272 shell pairs
la=2 lb=1: 8292 shell pairs
la=2 lb=2: 2507 shell pairs
la=3 lb=0: 4800 shell pairs
la=3 lb=1: 3882 shell pairs
la=3 lb=2: 2294 shell pairs
la=3 lb=3: 573 shell pairs
la=4 lb=0: 1211 shell pairs
la=4 lb=1: 983 shell pairs
la=4 lb=2: 602 shell pairs
la=4 lb=3: 286 shell pairs
la=4 lb=4: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
:Max Core in MB = 4096.00
MB in use = 92.00
MB left = 4004.00
MB needed = 32.19
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895111310337 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.731e-06
Time for diagonalization ... 0.154 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.108 sec
Total time needed ... 0.272 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 ... 109551
Total number of batches ... 1727
Average number of points per batch ... 63
Average number of grid points per atom ... 4565
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 7.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 194.6 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 .... 499.8951113103 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 ( 0.4 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 73.992218640
EX = -55.178562780
EC = -2.412562302
EX+EC = -57.591125082
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.2 sec
Maximum memory used throughout the entire GUESS-calculation: 164.9 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 -388.8056749376593757 0.00e+00 7.06e-04 3.01e-02 1.69e-01 0.700 6.9
2 -388.9317501322328212 -1.26e-01 5.27e-04 1.80e-02 8.00e-02 0.700 6.8
***Turning on AO-DIIS***
3 -388.9770290273839350 -4.53e-02 2.30e-04 5.94e-03 2.42e-02 0.700 6.7
4 -389.0031032603569088 -2.61e-02 4.42e-04 1.58e-02 9.71e-03 0.000 6.1
5 -389.0618197935273770 -5.87e-02 1.00e-04 3.12e-03 6.92e-03 0.000 5.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.0624705046533904 -6.51e-04 3.88e-05 8.03e-04 1.66e-03 5.7
*** Restarting incremental Fock matrix formation ***
7 -389.0625214668982039 -5.10e-05 5.15e-05 1.10e-03 2.67e-04 5.9
8 -389.0625170512727777 4.42e-06 1.74e-05 4.49e-04 6.14e-04 5.1
9 -389.0625270496521466 -1.00e-05 1.95e-05 3.83e-04 2.45e-04 4.9
10 -389.0625263759229142 6.74e-07 4.92e-06 2.10e-04 1.26e-04 4.8
11 -389.0625290038687467 -2.63e-06 5.38e-06 1.01e-04 9.66e-05 4.8
12 -389.0625290282782203 -2.44e-08 2.12e-06 7.53e-05 1.77e-04 5.3
13 -389.0625291072312280 -7.90e-08 2.48e-06 8.94e-05 1.17e-05 4.3
14 -389.0625289395545110 1.68e-07 1.13e-06 3.43e-05 1.31e-05 4.2
15 -389.0625291611808620 -2.22e-07 1.39e-06 5.54e-05 7.10e-06 4.3
16 -389.0625289562413514 2.05e-07 9.68e-07 5.05e-05 1.10e-05 4.3
17 -389.0625288894230493 6.68e-08 1.70e-06 8.23e-05 8.22e-07 3.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.06252915645911 Eh -10586.92965 eV
Components:
Nuclear Repulsion : 499.89511131033674 Eh 13602.83753 eV
Electronic Energy : -888.95764046679585 Eh -24189.76718 eV
One Electron Energy: -1514.57733144555323 Eh -41213.74445 eV
Two Electron Energy: 625.61969097875738 Eh 17023.97727 eV
Virial components:
Potential Energy : -775.86281136697039 Eh -21112.30043 eV
Kinetic Energy : 386.80028221051128 Eh 10525.37078 eV
Virial Ratio : 2.00584861761998
DFT components:
N(Alpha) : 37.000000663672 electrons
N(Beta) : 37.000000663672 electrons
N(Total) : 74.000001327344 electrons
E(X) : -56.437631571438 Eh
E(C) : -2.406958317204 Eh
E(XC) : -58.844589888642 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.6818e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.2268e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7024e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6557e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2171e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4176e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.904782 -269.5228
1 2.0000 -9.900030 -269.3935
2 2.0000 -9.895202 -269.2621
3 2.0000 -9.893483 -269.2153
4 2.0000 -9.893120 -269.2055
5 2.0000 -9.888947 -269.0919
6 2.0000 -9.888235 -269.0725
7 2.0000 -9.887624 -269.0559
8 2.0000 -9.883116 -268.9333
9 2.0000 -9.881330 -268.8847
10 2.0000 -0.774439 -21.0736
11 2.0000 -0.724444 -19.7131
12 2.0000 -0.697578 -18.9821
13 2.0000 -0.656964 -17.8769
14 2.0000 -0.650243 -17.6940
15 2.0000 -0.572669 -15.5831
16 2.0000 -0.555588 -15.1183
17 2.0000 -0.503648 -13.7050
18 2.0000 -0.488989 -13.3061
19 2.0000 -0.465355 -12.6630
20 2.0000 -0.440897 -11.9974
21 2.0000 -0.421901 -11.4805
22 2.0000 -0.398211 -10.8359
23 2.0000 -0.396785 -10.7971
24 2.0000 -0.381393 -10.3782
25 2.0000 -0.362916 -9.8754
26 2.0000 -0.361508 -9.8371
27 2.0000 -0.352129 -9.5819
28 2.0000 -0.336580 -9.1588
29 2.0000 -0.316537 -8.6134
30 2.0000 -0.311973 -8.4892
31 2.0000 -0.293493 -7.9863
32 2.0000 -0.287849 -7.8328
33 2.0000 -0.272635 -7.4188
34 2.0000 -0.233780 -6.3615
35 2.0000 -0.230289 -6.2665
36 2.0000 -0.217403 -5.9158
37 0.0000 -0.039917 -1.0862
38 0.0000 -0.033966 -0.9243
39 0.0000 -0.018955 -0.5158
40 0.0000 -0.010150 -0.2762
41 0.0000 -0.002414 -0.0657
42 0.0000 0.003523 0.0959
43 0.0000 0.006944 0.1890
44 0.0000 0.018326 0.4987
45 0.0000 0.026459 0.7200
46 0.0000 0.029638 0.8065
47 0.0000 0.037727 1.0266
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.127661
1 C : 0.021089
2 C : -0.258502
3 C : 0.029953
4 C : -0.104856
5 C : -0.241005
6 C : -0.166904
7 C : -0.098440
8 C : -0.188002
9 C : -0.220383
10 H : 0.073508
11 H : 0.102921
12 H : 0.130436
13 H : 0.111614
14 H : 0.101218
15 H : 0.083130
16 H : 0.089108
17 H : 0.106168
18 H : 0.077820
19 H : 0.089891
20 H : 0.097526
21 H : 0.104192
22 H : 0.098877
23 H : 0.088300
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.199008 s : 3.199008
pz : 0.965551 p : 2.813435
px : 0.912156
py : 0.935728
dz2 : 0.029664 d : 0.106764
dxz : 0.021805
dyz : 0.015805
dx2y2 : 0.020269
dxy : 0.019221
f0 : 0.001357 f : 0.007980
f+1 : 0.001351
f-1 : 0.000741
f+2 : 0.000706
f-2 : 0.001518
f+3 : 0.001373
f-3 : 0.000934
g0 : 0.000051 g : 0.000474
g+1 : 0.000087
g-1 : 0.000049
g+2 : 0.000064
g-2 : 0.000067
g+3 : 0.000043
g-3 : 0.000052
g+4 : 0.000036
g-4 : 0.000026
1 C s : 3.098755 s : 3.098755
pz : 0.990345 p : 2.708415
px : 0.837347
py : 0.880723
dz2 : 0.041756 d : 0.161955
dxz : 0.019234
dyz : 0.027750
dx2y2 : 0.037342
dxy : 0.035873
f0 : 0.001148 f : 0.009318
f+1 : 0.000724
f-1 : 0.001460
f+2 : 0.000705
f-2 : 0.001647
f+3 : 0.002399
f-3 : 0.001235
g0 : 0.000071 g : 0.000468
g+1 : 0.000034
g-1 : 0.000077
g+2 : 0.000028
g-2 : 0.000040
g+3 : 0.000021
g-3 : 0.000049
g+4 : 0.000074
g-4 : 0.000073
2 C s : 3.280962 s : 3.280962
pz : 1.061299 p : 2.846286
px : 0.810838
py : 0.974149
dz2 : 0.028514 d : 0.123455
dxz : 0.019299
dyz : 0.021095
dx2y2 : 0.034188
dxy : 0.020359
f0 : 0.001179 f : 0.007355
f+1 : 0.000812
f-1 : 0.000501
f+2 : 0.000835
f-2 : 0.001058
f+3 : 0.001875
f-3 : 0.001094
g0 : 0.000083 g : 0.000444
g+1 : 0.000036
g-1 : 0.000071
g+2 : 0.000014
g-2 : 0.000034
g+3 : 0.000012
g-3 : 0.000053
g+4 : 0.000073
g-4 : 0.000067
3 C s : 3.188879 s : 3.188879
pz : 0.931045 p : 2.615500
px : 0.836560
py : 0.847895
dz2 : 0.045438 d : 0.156222
dxz : 0.021815
dyz : 0.024286
dx2y2 : 0.032082
dxy : 0.032601
f0 : 0.001190 f : 0.008976
f+1 : 0.000969
f-1 : 0.001000
f+2 : 0.000933
f-2 : 0.001177
f+3 : 0.002613
f-3 : 0.001094
g0 : 0.000102 g : 0.000470
g+1 : 0.000046
g-1 : 0.000045
g+2 : 0.000023
g-2 : 0.000025
g+3 : 0.000022
g-3 : 0.000051
g+4 : 0.000079
g-4 : 0.000076
4 C s : 3.191396 s : 3.191396
pz : 0.934181 p : 2.805472
px : 0.953601
py : 0.917691
dz2 : 0.017466 d : 0.099592
dxz : 0.013809
dyz : 0.015688
dx2y2 : 0.022187
dxy : 0.030441
f0 : 0.000554 f : 0.007927
f+1 : 0.000788
f-1 : 0.001540
f+2 : 0.000704
f-2 : 0.001323
f+3 : 0.001972
f-3 : 0.001047
g0 : 0.000029 g : 0.000469
g+1 : 0.000020
g-1 : 0.000030
g+2 : 0.000064
g-2 : 0.000027
g+3 : 0.000036
g-3 : 0.000088
g+4 : 0.000078
g-4 : 0.000097
5 C s : 3.232993 s : 3.232993
pz : 0.970456 p : 2.943342
px : 1.013414
py : 0.959471
dz2 : 0.008744 d : 0.058789
dxz : 0.006804
dyz : 0.008935
dx2y2 : 0.011385
dxy : 0.022921
f0 : 0.000482 f : 0.005440
f+1 : 0.000345
f-1 : 0.001363
f+2 : 0.000524
f-2 : 0.000869
f+3 : 0.000911
f-3 : 0.000945
g0 : 0.000017 g : 0.000442
g+1 : 0.000022
g-1 : 0.000029
g+2 : 0.000061
g-2 : 0.000015
g+3 : 0.000033
g-3 : 0.000091
g+4 : 0.000072
g-4 : 0.000103
6 C s : 3.209040 s : 3.209040
pz : 0.965360 p : 2.855001
px : 0.979539
py : 0.910102
dz2 : 0.014969 d : 0.094333
dxz : 0.010697
dyz : 0.015799
dx2y2 : 0.025411
dxy : 0.027457
f0 : 0.000694 f : 0.008056
f+1 : 0.000964
f-1 : 0.001212
f+2 : 0.000912
f-2 : 0.000770
f+3 : 0.002312
f-3 : 0.001194
g0 : 0.000038 g : 0.000473
g+1 : 0.000015
g-1 : 0.000016
g+2 : 0.000035
g-2 : 0.000049
g+3 : 0.000024
g-3 : 0.000080
g+4 : 0.000098
g-4 : 0.000118
7 C s : 3.157967 s : 3.157967
pz : 0.961792 p : 2.837812
px : 0.886294
py : 0.989727
dz2 : 0.008169 d : 0.094294
dxz : 0.021886
dyz : 0.008652
dx2y2 : 0.032737
dxy : 0.022850
f0 : 0.000982 f : 0.007888
f+1 : 0.000980
f-1 : 0.000607
f+2 : 0.000891
f-2 : 0.000954
f+3 : 0.002295
f-3 : 0.001180
g0 : 0.000025 g : 0.000479
g+1 : 0.000031
g-1 : 0.000021
g+2 : 0.000023
g-2 : 0.000045
g+3 : 0.000023
g-3 : 0.000090
g+4 : 0.000115
g-4 : 0.000106
8 C s : 3.260307 s : 3.260307
pz : 0.978693 p : 2.804163
px : 0.907273
py : 0.918198
dz2 : 0.028691 d : 0.116211
dxz : 0.020222
dyz : 0.014693
dx2y2 : 0.015449
dxy : 0.037155
f0 : 0.000958 f : 0.006874
f+1 : 0.000482
f-1 : 0.001100
f+2 : 0.000830
f-2 : 0.001002
f+3 : 0.001561
f-3 : 0.000940
g0 : 0.000046 g : 0.000446
g+1 : 0.000060
g-1 : 0.000061
g+2 : 0.000038
g-2 : 0.000033
g+3 : 0.000035
g-3 : 0.000050
g+4 : 0.000069
g-4 : 0.000054
9 C s : 3.241976 s : 3.241976
pz : 0.968104 p : 2.913814
px : 0.962999
py : 0.982711
dz2 : 0.022558 d : 0.058755
dxz : 0.007914
dyz : 0.008359
dx2y2 : 0.007876
dxy : 0.012047
f0 : 0.000977 f : 0.005397
f+1 : 0.001008
f-1 : 0.000655
f+2 : 0.000509
f-2 : 0.000999
f+3 : 0.000421
f-3 : 0.000828
g0 : 0.000055 g : 0.000440
g+1 : 0.000085
g-1 : 0.000052
g+2 : 0.000061
g-2 : 0.000058
g+3 : 0.000043
g-3 : 0.000051
g+4 : 0.000012
g-4 : 0.000022
10 H s : 0.877453 s : 0.877453
pz : 0.016543 p : 0.045235
px : 0.012706
py : 0.015987
dz2 : 0.000970 d : 0.003775
dxz : 0.001270
dyz : 0.001075
dx2y2 : 0.000201
dxy : 0.000260
f0 : 0.000008 f : 0.000028
f+1 : 0.000008
f-1 : 0.000006
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
11 H s : 0.844185 s : 0.844185
pz : 0.017112 p : 0.048458
px : 0.017125
py : 0.014221
dz2 : 0.000679 d : 0.004401
dxz : 0.001591
dyz : 0.001518
dx2y2 : 0.000217
dxy : 0.000396
f0 : 0.000006 f : 0.000036
f+1 : 0.000012
f-1 : 0.000011
f+2 : 0.000002
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000000
12 H s : 0.822837 s : 0.822837
pz : 0.014159 p : 0.042607
px : 0.016003
py : 0.012445
dz2 : 0.001112 d : 0.004084
dxz : 0.000307
dyz : 0.000758
dx2y2 : 0.000473
dxy : 0.001434
f0 : 0.000002 f : 0.000035
f+1 : 0.000000
f-1 : 0.000014
f+2 : 0.000002
f-2 : 0.000005
f+3 : 0.000009
f-3 : 0.000003
13 H s : 0.841840 s : 0.841840
pz : 0.012087 p : 0.042399
px : 0.016021
py : 0.014292
dz2 : 0.000677 d : 0.004111
dxz : 0.001503
dyz : 0.001471
dx2y2 : 0.000152
dxy : 0.000308
f0 : 0.000008 f : 0.000036
f+1 : 0.000012
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000000
14 H s : 0.843369 s : 0.843369
pz : 0.018530 p : 0.050963
px : 0.015758
py : 0.016675
dz2 : 0.000526 d : 0.004411
dxz : 0.001765
dyz : 0.001812
dx2y2 : 0.000139
dxy : 0.000168
f0 : 0.000005 f : 0.000039
f+1 : 0.000015
f-1 : 0.000016
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
15 H s : 0.869301 s : 0.869301
pz : 0.016026 p : 0.043773
px : 0.014082
py : 0.013665
dz2 : 0.000400 d : 0.003767
dxz : 0.000940
dyz : 0.000419
dx2y2 : 0.001226
dxy : 0.000782
f0 : 0.000003 f : 0.000029
f+1 : 0.000004
f-1 : 0.000002
f+2 : 0.000003
f-2 : 0.000005
f+3 : 0.000011
f-3 : 0.000002
16 H s : 0.860301 s : 0.860301
pz : 0.017074 p : 0.046658
px : 0.017491
py : 0.012093
dz2 : 0.000416 d : 0.003904
dxz : 0.000908
dyz : 0.000470
dx2y2 : 0.001284
dxy : 0.000827
f0 : 0.000003 f : 0.000029
f+1 : 0.000004
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000005
f+3 : 0.000010
f-3 : 0.000001
17 H s : 0.846864 s : 0.846864
pz : 0.017268 p : 0.043179
px : 0.012801
py : 0.013110
dz2 : 0.000504 d : 0.003760
dxz : 0.000920
dyz : 0.000382
dx2y2 : 0.001113
dxy : 0.000842
f0 : 0.000002 f : 0.000029
f+1 : 0.000006
f-1 : 0.000003
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000009
f-3 : 0.000002
18 H s : 0.874611 s : 0.874611
pz : 0.017358 p : 0.043783
px : 0.013409
py : 0.013016
dz2 : 0.000206 d : 0.003757
dxz : 0.001239
dyz : 0.000267
dx2y2 : 0.001153
dxy : 0.000892
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000010
f-3 : 0.000002
19 H s : 0.862794 s : 0.862794
pz : 0.016943 p : 0.043533
px : 0.011565
py : 0.015025
dz2 : 0.000616 d : 0.003752
dxz : 0.000188
dyz : 0.001016
dx2y2 : 0.000593
dxy : 0.001338
f0 : 0.000001 f : 0.000029
f+1 : 0.000000
f-1 : 0.000011
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000008
f-3 : 0.000003
20 H s : 0.856813 s : 0.856813
pz : 0.013826 p : 0.041422
px : 0.013400
py : 0.014196
dz2 : 0.000723 d : 0.004202
dxz : 0.000582
dyz : 0.000824
dx2y2 : 0.001613
dxy : 0.000460
f0 : 0.000002 f : 0.000038
f+1 : 0.000005
f-1 : 0.000007
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000008
f-3 : 0.000007
21 H s : 0.847345 s : 0.847345
pz : 0.013745 p : 0.044163
px : 0.016499
py : 0.013920
dz2 : 0.000920 d : 0.004262
dxz : 0.001175
dyz : 0.001561
dx2y2 : 0.000305
dxy : 0.000302
f0 : 0.000009 f : 0.000038
f+1 : 0.000007
f-1 : 0.000013
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000001
22 H s : 0.852870 s : 0.852870
pz : 0.011551 p : 0.044444
px : 0.014982
py : 0.017912
dz2 : 0.000321 d : 0.003781
dxz : 0.001017
dyz : 0.000390
dx2y2 : 0.001201
dxy : 0.000851
f0 : 0.000003 f : 0.000028
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000004
f+3 : 0.000014
f-3 : 0.000001
23 H s : 0.863641 s : 0.863641
pz : 0.014301 p : 0.044294
px : 0.012682
py : 0.017312
dz2 : 0.000916 d : 0.003737
dxz : 0.001300
dyz : 0.001175
dx2y2 : 0.000129
dxy : 0.000217
f0 : 0.000007 f : 0.000028
f+1 : 0.000008
f-1 : 0.000007
f+2 : 0.000002
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.081936
1 C : -0.033832
2 C : 0.154352
3 C : -0.050733
4 C : 0.088351
5 C : 0.249856
6 C : 0.108984
7 C : 0.105388
8 C : 0.136081
9 C : 0.253223
10 H : -0.081038
11 H : -0.049277
12 H : -0.053567
13 H : -0.051504
14 H : -0.047341
15 H : -0.083209
16 H : -0.111353
17 H : -0.109555
18 H : -0.084500
19 H : -0.087988
20 H : -0.057990
21 H : -0.057402
22 H : -0.110856
23 H : -0.108025
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.609457 s : 2.609457
pz : 0.973974 p : 2.719883
px : 0.937928
py : 0.807981
dz2 : 0.147117 d : 0.538077
dxz : 0.120661
dyz : 0.070814
dx2y2 : 0.099343
dxy : 0.100142
f0 : 0.008427 f : 0.048172
f+1 : 0.010141
f-1 : 0.003352
f+2 : 0.005882
f-2 : 0.008523
f+3 : 0.006682
f-3 : 0.005165
g0 : 0.000146 g : 0.002476
g+1 : 0.000448
g-1 : 0.000149
g+2 : 0.000263
g-2 : 0.000237
g+3 : 0.000173
g-3 : 0.000396
g+4 : 0.000415
g-4 : 0.000249
1 C s : 2.538880 s : 2.538880
pz : 0.919079 p : 2.725681
px : 0.909450
py : 0.897152
dz2 : 0.156979 d : 0.698485
dxz : 0.094357
dyz : 0.120262
dx2y2 : 0.155068
dxy : 0.171819
f0 : 0.008146 f : 0.068767
f+1 : 0.006804
f-1 : 0.009247
f+2 : 0.007586
f-2 : 0.011607
f+3 : 0.015671
f-3 : 0.009706
g0 : 0.000152 g : 0.002018
g+1 : 0.000156
g-1 : 0.000193
g+2 : 0.000208
g-2 : 0.000189
g+3 : 0.000208
g-3 : 0.000247
g+4 : 0.000319
g-4 : 0.000345
2 C s : 2.529364 s : 2.529364
pz : 0.923454 p : 2.712898
px : 0.880248
py : 0.909195
dz2 : 0.118053 d : 0.549375
dxz : 0.082016
dyz : 0.087127
dx2y2 : 0.142846
dxy : 0.119333
f0 : 0.006951 f : 0.052591
f+1 : 0.007194
f-1 : 0.003484
f+2 : 0.006719
f-2 : 0.007876
f+3 : 0.012277
f-3 : 0.008091
g0 : 0.000134 g : 0.001420
g+1 : 0.000097
g-1 : 0.000075
g+2 : 0.000095
g-2 : 0.000192
g+3 : 0.000094
g-3 : 0.000194
g+4 : 0.000309
g-4 : 0.000230
3 C s : 2.540584 s : 2.540584
pz : 0.919390 p : 2.739822
px : 0.909050
py : 0.911383
dz2 : 0.156843 d : 0.699540
dxz : 0.098160
dyz : 0.099690
dx2y2 : 0.174751
dxy : 0.170097
f0 : 0.008094 f : 0.068677
f+1 : 0.007382
f-1 : 0.007284
f+2 : 0.008808
f-2 : 0.009623
f+3 : 0.017954
f-3 : 0.009532
g0 : 0.000263 g : 0.002109
g+1 : 0.000094
g-1 : 0.000072
g+2 : 0.000253
g-2 : 0.000235
g+3 : 0.000249
g-3 : 0.000218
g+4 : 0.000376
g-4 : 0.000349
4 C s : 2.610183 s : 2.610183
pz : 0.821266 p : 2.716929
px : 0.926950
py : 0.968713
dz2 : 0.078376 d : 0.535026
dxz : 0.073731
dyz : 0.082302
dx2y2 : 0.126652
dxy : 0.173966
f0 : 0.003044 f : 0.047031
f+1 : 0.004420
f-1 : 0.004676
f+2 : 0.005860
f-2 : 0.008319
f+3 : 0.013616
f-3 : 0.007095
g0 : 0.000414 g : 0.002481
g+1 : 0.000186
g-1 : 0.000162
g+2 : 0.000216
g-2 : 0.000181
g+3 : 0.000437
g-3 : 0.000351
g+4 : 0.000189
g-4 : 0.000345
5 C s : 2.619376 s : 2.619376
pz : 0.842621 p : 2.760446
px : 0.957153
py : 0.960672
dz2 : 0.033816 d : 0.337331
dxz : 0.040130
dyz : 0.054102
dx2y2 : 0.069656
dxy : 0.139626
f0 : 0.002366 f : 0.031218
f+1 : 0.000935
f-1 : 0.004197
f+2 : 0.004765
f-2 : 0.005649
f+3 : 0.007514
f-3 : 0.005792
g0 : 0.000317 g : 0.001772
g+1 : 0.000146
g-1 : 0.000159
g+2 : 0.000173
g-2 : 0.000032
g+3 : 0.000369
g-3 : 0.000275
g+4 : 0.000045
g-4 : 0.000256
6 C s : 2.600431 s : 2.600431
pz : 0.807290 p : 2.720111
px : 0.993508
py : 0.919313
dz2 : 0.068976 d : 0.519821
dxz : 0.046965
dyz : 0.085532
dx2y2 : 0.156710
dxy : 0.161637
f0 : 0.002335 f : 0.048175
f+1 : 0.004343
f-1 : 0.005291
f+2 : 0.006176
f-2 : 0.006139
f+3 : 0.016121
f-3 : 0.007771
g0 : 0.000353 g : 0.002478
g+1 : 0.000200
g-1 : 0.000148
g+2 : 0.000254
g-2 : 0.000278
g+3 : 0.000285
g-3 : 0.000241
g+4 : 0.000282
g-4 : 0.000435
7 C s : 2.603539 s : 2.603539
pz : 0.810604 p : 2.720671
px : 0.968772
py : 0.941295
dz2 : 0.042463 d : 0.519986
dxz : 0.113894
dyz : 0.042908
dx2y2 : 0.187498
dxy : 0.133223
f0 : 0.003956 f : 0.047932
f+1 : 0.004901
f-1 : 0.001461
f+2 : 0.004838
f-2 : 0.008354
f+3 : 0.016332
f-3 : 0.008089
g0 : 0.000285 g : 0.002485
g+1 : 0.000340
g-1 : 0.000154
g+2 : 0.000124
g-2 : 0.000274
g+3 : 0.000233
g-3 : 0.000274
g+4 : 0.000509
g-4 : 0.000292
8 C s : 2.538413 s : 2.538413
pz : 0.912074 p : 2.724198
px : 0.912264
py : 0.899861
dz2 : 0.119616 d : 0.546913
dxz : 0.092576
dyz : 0.081326
dx2y2 : 0.100896
dxy : 0.152500
f0 : 0.007141 f : 0.052935
f+1 : 0.005115
f-1 : 0.006958
f+2 : 0.006911
f-2 : 0.007796
f+3 : 0.011529
f-3 : 0.007484
g0 : 0.000055 g : 0.001459
g+1 : 0.000204
g-1 : 0.000155
g+2 : 0.000164
g-2 : 0.000065
g+3 : 0.000186
g-3 : 0.000171
g+4 : 0.000313
g-4 : 0.000149
9 C s : 2.623873 s : 2.623873
pz : 0.968150 p : 2.754902
px : 0.952524
py : 0.834229
dz2 : 0.130391 d : 0.335218
dxz : 0.071543
dyz : 0.040128
dx2y2 : 0.039248
dxy : 0.053908
f0 : 0.005908 f : 0.031021
f+1 : 0.007838
f-1 : 0.002100
f+2 : 0.005133
f-2 : 0.005448
f+3 : 0.000998
f-3 : 0.003595
g0 : 0.000121 g : 0.001762
g+1 : 0.000388
g-1 : 0.000134
g+2 : 0.000206
g-2 : 0.000153
g+3 : 0.000134
g-3 : 0.000302
g+4 : 0.000171
g-4 : 0.000155
10 H s : 0.790821 s : 0.790821
pz : 0.110076 p : 0.229426
px : 0.054003
py : 0.065348
dz2 : 0.018611 d : 0.059185
dxz : 0.018523
dyz : 0.016787
dx2y2 : 0.002111
dxy : 0.003153
f0 : 0.000490 f : 0.001606
f+1 : 0.000415
f-1 : 0.000374
f+2 : 0.000131
f-2 : 0.000178
f+3 : 0.000009
f-3 : 0.000009
11 H s : 0.756208 s : 0.756208
pz : 0.112462 p : 0.227185
px : 0.054571
py : 0.060152
dz2 : 0.018763 d : 0.064181
dxz : 0.020387
dyz : 0.020985
dx2y2 : 0.001179
dxy : 0.002866
f0 : 0.000507 f : 0.001703
f+1 : 0.000468
f-1 : 0.000504
f+2 : 0.000065
f-2 : 0.000149
f+3 : 0.000007
f-3 : 0.000003
12 H s : 0.763721 s : 0.763721
pz : 0.073655 p : 0.226147
px : 0.055035
py : 0.097456
dz2 : 0.014555 d : 0.062036
dxz : 0.004178
dyz : 0.014184
dx2y2 : 0.011518
dxy : 0.017601
f0 : 0.000114 f : 0.001664
f+1 : 0.000006
f-1 : 0.000516
f+2 : 0.000233
f-2 : 0.000225
f+3 : 0.000367
f-3 : 0.000203
13 H s : 0.756657 s : 0.756657
pz : 0.113768 p : 0.230476
px : 0.055311
py : 0.061396
dz2 : 0.017454 d : 0.062712
dxz : 0.020480
dyz : 0.022109
dx2y2 : 0.000593
dxy : 0.002075
f0 : 0.000448 f : 0.001659
f+1 : 0.000494
f-1 : 0.000560
f+2 : 0.000041
f-2 : 0.000110
f+3 : 0.000004
f-3 : 0.000002
14 H s : 0.746433 s : 0.746433
pz : 0.116206 p : 0.235197
px : 0.056710
py : 0.062281
dz2 : 0.017524 d : 0.064053
dxz : 0.022197
dyz : 0.022958
dx2y2 : 0.000550
dxy : 0.000824
f0 : 0.000441 f : 0.001659
f+1 : 0.000575
f-1 : 0.000598
f+2 : 0.000016
f-2 : 0.000027
f+3 : 0.000000
f-3 : 0.000002
15 H s : 0.792614 s : 0.792614
pz : 0.062125 p : 0.229665
px : 0.099814
py : 0.067727
dz2 : 0.006067 d : 0.059316
dxz : 0.013713
dyz : 0.005293
dx2y2 : 0.019152
dxy : 0.015090
f0 : 0.000148 f : 0.001614
f+1 : 0.000215
f-1 : 0.000079
f+2 : 0.000121
f-2 : 0.000244
f+3 : 0.000544
f-3 : 0.000262
16 H s : 0.803197 s : 0.803197
pz : 0.069305 p : 0.247916
px : 0.105701
py : 0.072910
dz2 : 0.006155 d : 0.058646
dxz : 0.013066
dyz : 0.006369
dx2y2 : 0.018593
dxy : 0.014463
f0 : 0.000138 f : 0.001594
f+1 : 0.000209
f-1 : 0.000102
f+2 : 0.000104
f-2 : 0.000278
f+3 : 0.000517
f-3 : 0.000246
17 H s : 0.811471 s : 0.811471
pz : 0.069342 p : 0.238379
px : 0.102933
py : 0.066104
dz2 : 0.006662 d : 0.058106
dxz : 0.014226
dyz : 0.004981
dx2y2 : 0.016809
dxy : 0.015428
f0 : 0.000123 f : 0.001599
f+1 : 0.000259
f-1 : 0.000081
f+2 : 0.000156
f-2 : 0.000236
f+3 : 0.000490
f-3 : 0.000254
18 H s : 0.792061 s : 0.792061
pz : 0.064880 p : 0.231386
px : 0.101355
py : 0.065150
dz2 : 0.004391 d : 0.059418
dxz : 0.015938
dyz : 0.003798
dx2y2 : 0.018582
dxy : 0.016709
f0 : 0.000213 f : 0.001635
f+1 : 0.000129
f-1 : 0.000061
f+2 : 0.000148
f-2 : 0.000218
f+3 : 0.000573
f-3 : 0.000293
19 H s : 0.796987 s : 0.796987
pz : 0.070674 p : 0.230305
px : 0.052514
py : 0.107117
dz2 : 0.007955 d : 0.059067
dxz : 0.002406
dyz : 0.016597
dx2y2 : 0.012712
dxy : 0.019397
f0 : 0.000098 f : 0.001628
f+1 : 0.000011
f-1 : 0.000372
f+2 : 0.000276
f-2 : 0.000156
f+3 : 0.000456
f-3 : 0.000260
20 H s : 0.765514 s : 0.765514
pz : 0.068832 p : 0.228807
px : 0.081317
py : 0.078658
dz2 : 0.010399 d : 0.062017
dxz : 0.008624
dyz : 0.011010
dx2y2 : 0.019779
dxy : 0.012205
f0 : 0.000097 f : 0.001652
f+1 : 0.000200
f-1 : 0.000258
f+2 : 0.000146
f-2 : 0.000262
f+3 : 0.000367
f-3 : 0.000322
21 H s : 0.761055 s : 0.761055
pz : 0.106080 p : 0.232805
px : 0.067012
py : 0.059713
dz2 : 0.018261 d : 0.061913
dxz : 0.017985
dyz : 0.019388
dx2y2 : 0.003161
dxy : 0.003117
f0 : 0.000468 f : 0.001630
f+1 : 0.000379
f-1 : 0.000436
f+2 : 0.000170
f-2 : 0.000156
f+3 : 0.000005
f-3 : 0.000015
22 H s : 0.813909 s : 0.813909
pz : 0.060762 p : 0.237562
px : 0.097529
py : 0.079271
dz2 : 0.006294 d : 0.057795
dxz : 0.014802
dyz : 0.005572
dx2y2 : 0.017113
dxy : 0.014014
f0 : 0.000171 f : 0.001590
f+1 : 0.000221
f-1 : 0.000088
f+2 : 0.000111
f-2 : 0.000262
f+3 : 0.000493
f-3 : 0.000243
23 H s : 0.809601 s : 0.809601
pz : 0.107575 p : 0.238640
px : 0.059842
py : 0.071224
dz2 : 0.018475 d : 0.058201
dxz : 0.018415
dyz : 0.016739
dx2y2 : 0.001925
dxy : 0.002646
f0 : 0.000497 f : 0.001584
f+1 : 0.000426
f-1 : 0.000386
f+2 : 0.000112
f-2 : 0.000150
f+3 : 0.000007
f-3 : 0.000006
*****************************
* 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 6.1277 6.0000 -0.1277 3.9209 3.9209 -0.0000
1 C 5.9789 6.0000 0.0211 3.7614 3.7614 0.0000
2 C 6.2585 6.0000 -0.2585 3.8264 3.8264 0.0000
3 C 5.9700 6.0000 0.0300 3.7999 3.7999 -0.0000
4 C 6.1049 6.0000 -0.1049 3.9309 3.9309 0.0000
5 C 6.2410 6.0000 -0.2410 3.9248 3.9248 0.0000
6 C 6.1669 6.0000 -0.1669 3.9914 3.9914 0.0000
7 C 6.0984 6.0000 -0.0984 3.9190 3.9190 0.0000
8 C 6.1880 6.0000 -0.1880 3.9052 3.9052 0.0000
9 C 6.2204 6.0000 -0.2204 3.9062 3.9062 -0.0000
10 H 0.9265 1.0000 0.0735 1.0438 1.0438 -0.0000
11 H 0.8971 1.0000 0.1029 1.0513 1.0513 -0.0000
12 H 0.8696 1.0000 0.1304 1.0146 1.0146 0.0000
13 H 0.8884 1.0000 0.1116 1.0293 1.0293 0.0000
14 H 0.8988 1.0000 0.1012 1.0299 1.0299 0.0000
15 H 0.9169 1.0000 0.0831 1.0299 1.0299 0.0000
16 H 0.9109 1.0000 0.0891 1.0412 1.0412 0.0000
17 H 0.8938 1.0000 0.1062 1.0212 1.0212 -0.0000
18 H 0.9222 1.0000 0.0778 1.0460 1.0460 0.0000
19 H 0.9101 1.0000 0.0899 1.0221 1.0221 0.0000
20 H 0.9025 1.0000 0.0975 1.0182 1.0182 0.0000
21 H 0.8958 1.0000 0.1042 1.0199 1.0199 0.0000
22 H 0.9011 1.0000 0.0989 1.0258 1.0258 0.0000
23 H 0.9117 1.0000 0.0883 1.0465 1.0465 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0225 B( 0-C , 9-C ) : 1.8465 B( 0-C , 10-H ) : 0.9939
B( 1-C , 2-C ) : 0.8681 B( 1-C , 8-C ) : 0.9036 B( 1-C , 11-H ) : 0.9585
B( 2-C , 3-C ) : 0.8764 B( 2-C , 12-H ) : 0.9916 B( 2-C , 13-H ) : 0.9739
B( 3-C , 4-C ) : 0.9763 B( 3-C , 6-C ) : 0.9736 B( 3-C , 14-H ) : 0.9515
B( 4-C , 5-C ) : 1.8725 B( 4-C , 15-H ) : 0.9827 B( 5-C , 16-H ) : 0.9884
B( 5-C , 17-H ) : 0.9828 B( 6-C , 7-C ) : 1.8707 B( 6-C , 18-H ) : 0.9872
B( 7-C , 8-C ) : 1.0014 B( 7-C , 19-H ) : 0.9804 B( 8-C , 20-H ) : 0.9730
B( 8-C , 21-H ) : 0.9644 B( 9-C , 22-H ) : 0.9914 B( 9-C , 23-H ) : 0.9945
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 34 sec
Total time .... 94.990 sec
Sum of individual times .... 91.401 sec ( 96.2%)
SCF preparation .... 0.789 sec ( 0.8%)
Fock matrix formation .... 81.269 sec ( 85.6%)
Startup .... 0.332 sec ( 0.4% of F)
Split-RI-J .... 66.620 sec ( 82.0% of F)
XC integration .... 16.536 sec ( 20.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.053 sec ( 12.4% of XC)
Density eval. .... 5.731 sec ( 34.7% of XC)
XC-Functional eval. .... 0.067 sec ( 0.4% of XC)
XC-Potential eval. .... 7.046 sec ( 42.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.052 sec ( 1.1%)
Total Energy calculation .... 0.423 sec ( 0.4%)
Population analysis .... 0.292 sec ( 0.3%)
Orbital Transformation .... 0.911 sec ( 1.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.568 sec ( 3.8%)
SOSCF solution .... 3.097 sec ( 3.3%)
Finished LeanSCF after 95.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 211.2 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 ... ( -0.1170, -0.1261, -0.0045)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 4.9 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec)
Property integrals calculated in 9.5 sec
Maximum memory used throughout the entire PROPINT-calculation: 217.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.062529156459
------------------------- --------------------
************************************************************
* 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 ... -0.116959 -0.126144 -0.004538
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 ( 33 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 33
Total number of triplet perturbations ... 77
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 ... 33
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.2578e-17 ( 2.1 sec 33/ 33 done)
CP-SCF equations solved in 2.1 sec
Response densities calculated in 1.4 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 ... 77
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 7.6272e-01 ( 29.0 sec 0/ 77 done)
ITERATION 1: ||err||_max = 8.3655e-02 ( 28.3 sec 0/ 77 done)
ITERATION 2: ||err||_max = 2.3083e-02 ( 28.4 sec 0/ 77 done)
ITERATION 3: ||err||_max = 2.0450e-03 ( 28.3 sec 4/ 77 done)
ITERATION 4: ||err||_max = 2.6841e-04 ( 27.6 sec 66/ 77 done)
ITERATION 5: ||err||_max = 3.7077e-05 ( 4.2 sec 77/ 77 done)
CP-SCF equations solved in 145.9 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2668.8 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 ... -0.116959 -0.126144 -0.004538
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, 67 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 : -389.0625291564591066 Eh
Basis : AO
X Y Z
Electronic contribution: -1.486975231 -1.737015056 -0.115439247
Nuclear contribution : 1.521244359 1.640710343 0.059028200
-----------------------------------------
Total Dipole Moment : 0.034269128 -0.096304713 -0.056411047
-----------------------------------------
Magnitude (a.u.) : 0.116752633
Magnitude (Debye) : 0.296761608
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.069963 0.028908 0.022117
Rotational constants in MHz : 2097.425050 866.646568 663.061549
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.052185 0.084534 0.061333
x,y,z [Debye]: -0.132645 0.214869 0.155897
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 67
----
Number of nuclear pairs to calculate DSO terms: 67
Number of nuclear pairs to calculate PSO terms: 67
Number of nuclear pairs to calculate FC terms: 67
Number of nuclear pairs to calculate SD terms: 67
Number of nuclear pairs to calculate SD/FC terms: 67
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.7 sec)
Processing PSO nuclear pairs ... done ( 2.8 sec)
Processing SD/FC nuclear pairs ... done ( 5.6 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1069
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.2535 0.9354 2.6081
1.0428 -3.4385 2.4897
3.2506 2.8998 0.1667
Paramagnetic contribution to J (Hz):
4.1789 -0.7253 -2.2206
-0.8704 3.3052 -2.2180
-2.9918 -2.6930 -0.1564
Fermi-contact contribution to J (Hz):
10.7094 0.0000 0.0000
0.0000 10.7094 0.0000
0.0000 0.0000 10.7094
Spin-dipolar contribution to J (Hz):
-0.0629 -0.0606 -0.0248
-0.0658 0.0059 -0.0353
-0.0359 -0.0434 -0.0405
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5572 -0.5373 -0.2507
-0.5373 0.0715 -0.0810
-0.2507 -0.0810 0.4857
Total spin-spin coupling tensor J (Hz):
10.0147 -0.3879 0.1120
-0.4307 10.6536 0.1553
-0.0278 0.0824 11.1649
Diagonalized JT*J matrix:
J[10,11](DSO) -3.770 -4.639 0.883 iso= -2.508
J[10,11](PSO) 3.786 4.349 -0.807 iso= 2.443
J[10,11](FC) 10.709 10.709 10.709 iso= 10.709
J[10,11](SD) -0.094 0.048 -0.052 iso= -0.032
J[10,11](SD/FC) -0.823 0.363 0.460 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 9.809 10.831 11.194 iso= 10.611
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0766
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4110 0.6820 2.6435
-2.8903 -1.1572 -2.1258
1.7363 0.1656 0.6821
Paramagnetic contribution to J (Hz):
-0.1225 -0.8233 -2.3722
2.7307 0.9440 2.0620
-1.4809 -0.2154 -0.7616
Fermi-contact contribution to J (Hz):
-0.1881 0.0000 0.0000
0.0000 -0.1881 0.0000
0.0000 0.0000 -0.1881
Spin-dipolar contribution to J (Hz):
0.0009 -0.0121 0.0597
-0.0126 -0.0001 0.0040
-0.0040 0.0302 0.0221
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2464 0.0239 0.0360
0.0239 0.0073 -0.0853
0.0360 -0.0853 0.2390
Total spin-spin coupling tensor J (Hz):
-0.1451 -0.1295 0.3669
-0.1483 -0.3941 -0.1451
0.2874 -0.1048 -0.0064
Diagonalized JT*J matrix:
J[10,12](DSO) 2.781 -1.092 -1.753 iso= -0.021
J[10,12](PSO) -2.346 0.886 1.520 iso= 0.020
J[10,12](FC) -0.188 -0.188 -0.188 iso= -0.188
J[10,12](SD) 0.026 0.017 -0.020 iso= 0.008
J[10,12](SD/FC) -0.073 0.092 -0.019 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 0.199 -0.286 -0.459 iso= -0.182
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6710
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3673 1.0567 2.3770
-1.2485 0.9035 -0.6031
-2.9995 -0.6337 0.1294
Paramagnetic contribution to J (Hz):
-2.7255 -1.0628 -2.3902
1.2228 -1.2173 0.5966
2.9452 0.6188 -0.4530
Fermi-contact contribution to J (Hz):
-0.2653 0.0000 0.0000
0.0000 -0.2653 0.0000
0.0000 0.0000 -0.2653
Spin-dipolar contribution to J (Hz):
0.0937 -0.0497 -0.0725
0.0469 -0.0166 0.0102
0.0614 0.0139 0.0489
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3659 0.0222 -0.0193
0.0222 -0.0890 -0.1142
-0.0193 -0.1142 -0.2769
Total spin-spin coupling tensor J (Hz):
0.8360 -0.0337 -0.1049
0.0433 -0.6846 -0.1105
-0.0122 -0.1152 -0.8169
Diagonalized JT*J matrix:
J[10,13](DSO) 1.252 2.002 1.147 iso= 1.467
J[10,13](PSO) -1.558 -1.685 -1.153 iso= -1.465
J[10,13](FC) -0.265 -0.265 -0.265 iso= -0.265
J[10,13](SD) -0.011 0.074 0.063 iso= 0.042
J[10,13](SD/FC) -0.034 0.151 -0.116 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.617 0.276 -0.325 iso= -0.222
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8251
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5980 0.7547 1.4859
0.1554 -1.7799 0.2111
1.8611 0.6433 -0.6264
Paramagnetic contribution to J (Hz):
0.6824 -0.7182 -1.3858
-0.1221 1.7163 -0.1850
-1.7992 -0.6262 0.6051
Fermi-contact contribution to J (Hz):
0.0417 0.0000 0.0000
0.0000 0.0417 0.0000
0.0000 0.0000 0.0417
Spin-dipolar contribution to J (Hz):
0.0024 0.0061 0.0119
-0.0030 0.0084 0.0068
-0.0110 -0.0007 0.0037
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1370 -0.0033 0.0414
-0.0033 0.0333 0.0178
0.0414 0.0178 0.1038
Total spin-spin coupling tensor J (Hz):
-0.0086 0.0393 0.1534
0.0270 0.0199 0.0507
0.0923 0.0342 0.1280
Diagonalized JT*J matrix:
J[10,14](DSO) -1.915 -1.566 0.477 iso= -1.001
J[10,14](PSO) 1.843 1.593 -0.433 iso= 1.001
J[10,14](FC) 0.042 0.042 0.042 iso= 0.042
J[10,14](SD) 0.007 0.002 0.006 iso= 0.005
J[10,14](SD/FC) 0.030 -0.138 0.109 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.006 -0.067 0.201 iso= 0.046
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6590
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7229 0.4480 0.9315
-1.2239 0.3093 -0.5579
-0.4953 -0.0552 0.2454
Paramagnetic contribution to J (Hz):
-0.6296 -0.5165 -0.9437
1.1649 -0.3498 0.5551
0.4906 0.0459 -0.3028
Fermi-contact contribution to J (Hz):
-0.0048 0.0000 0.0000
0.0000 -0.0048 0.0000
0.0000 0.0000 -0.0048
Spin-dipolar contribution to J (Hz):
0.0085 -0.0092 0.0006
0.0031 -0.0007 0.0011
0.0053 0.0025 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0404 -0.0281 0.0228
-0.0281 -0.0137 -0.0134
0.0228 -0.0134 -0.0267
Total spin-spin coupling tensor J (Hz):
0.1375 -0.1057 0.0112
-0.0841 -0.0598 -0.0151
0.0234 -0.0201 -0.0840
Diagonalized JT*J matrix:
J[10,16](DSO) 0.337 -0.016 0.956 iso= 0.426
J[10,16](PSO) -0.388 -0.053 -0.841 iso= -0.427
J[10,16](FC) -0.005 -0.005 -0.005 iso= -0.005
J[10,16](SD) 0.001 0.003 0.009 iso= 0.004
J[10,16](SD/FC) -0.026 -0.025 0.051 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,16](Total) -0.080 -0.096 0.170 iso= -0.002
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3316
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3686 -1.0473 0.1998
1.8305 1.7670 2.9011
0.3770 0.7737 -1.3312
Paramagnetic contribution to J (Hz):
2.1971 1.2143 -0.1609
-1.6725 -1.4666 -2.7778
-0.3493 -0.6850 1.1808
Fermi-contact contribution to J (Hz):
-0.2094 0.0000 0.0000
0.0000 -0.2094 0.0000
0.0000 0.0000 -0.2094
Spin-dipolar contribution to J (Hz):
-0.0270 0.0011 0.0174
0.0032 -0.0156 0.0412
0.0071 -0.0276 0.0023
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0127 -0.1620 -0.0265
-0.1620 -0.1399 0.1248
-0.0265 0.1248 0.1525
Total spin-spin coupling tensor J (Hz):
-0.4205 0.0062 0.0297
-0.0007 -0.0645 0.2893
0.0084 0.1858 -0.2051
Diagonalized JT*J matrix:
J[10,20](DSO) 2.651 -2.152 -2.432 iso= -0.644
J[10,20](PSO) -2.342 1.972 2.281 iso= 0.637
J[10,20](FC) -0.209 -0.209 -0.209 iso= -0.209
J[10,20](SD) -0.006 -0.003 -0.031 iso= -0.013
J[10,20](SD/FC) 0.003 0.026 -0.029 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,20](Total) 0.097 -0.366 -0.421 iso= -0.230
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5650
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2997 0.1644 0.8484
1.2017 3.2947 1.8887
-2.2370 -3.1152 0.0799
Paramagnetic contribution to J (Hz):
-1.3957 0.2490 -0.9524
-0.7629 -2.8713 -2.0736
2.0927 2.8926 -0.3761
Fermi-contact contribution to J (Hz):
-0.2350 0.0000 0.0000
0.0000 -0.2350 0.0000
0.0000 0.0000 -0.2350
Spin-dipolar contribution to J (Hz):
0.0008 0.0838 -0.0653
0.0109 0.0811 -0.0687
0.0506 0.0725 0.0557
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0460 0.2073 -0.1363
0.2073 0.4406 -0.1216
-0.1363 -0.1216 -0.3946
Total spin-spin coupling tensor J (Hz):
-0.3763 0.7044 -0.3056
0.6570 0.7100 -0.3752
-0.2300 -0.2718 -0.8701
Diagonalized JT*J matrix:
J[10,21](DSO) 1.269 0.183 3.221 iso= 1.558
J[10,21](PSO) -1.597 -0.386 -2.660 iso= -1.548
J[10,21](FC) -0.235 -0.235 -0.235 iso= -0.235
J[10,21](SD) -0.008 0.058 0.088 iso= 0.046
J[10,21](SD/FC) -0.099 -0.292 0.391 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,21](Total) -0.670 -0.672 0.805 iso= -0.179
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4607
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0381 -0.9695 -6.4468
0.7339 -1.8772 -2.7274
-0.2102 0.4166 0.4235
Paramagnetic contribution to J (Hz):
-0.1018 0.9836 5.7256
-0.8573 1.2630 2.4749
-1.0145 -0.9239 -0.4998
Fermi-contact contribution to J (Hz):
10.5302 0.0000 0.0000
0.0000 10.5302 0.0000
0.0000 0.0000 10.5302
Spin-dipolar contribution to J (Hz):
0.0279 -0.0332 -0.4810
0.1762 -0.1281 -0.1837
0.2854 0.2030 0.0551
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0694 -0.0225 0.2932
-0.0225 0.1501 0.0903
0.2932 0.0903 -0.0807
Total spin-spin coupling tensor J (Hz):
10.4250 -0.0416 -0.9090
0.0303 9.9379 -0.3458
-0.6461 -0.2140 10.4284
Diagonalized JT*J matrix:
J[10,22](DSO) -3.576 -1.507 3.668 iso= -0.472
J[10,22](PSO) 2.367 1.024 -2.730 iso= 0.220
J[10,22](FC) 10.530 10.530 10.530 iso= 10.530
J[10,22](SD) -0.025 -0.167 0.146 iso= -0.015
J[10,22](SD/FC) 0.245 0.136 -0.380 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,22](Total) 9.541 10.017 11.234 iso= 10.264
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1110
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.7803 -0.6696 -1.2028
-0.4467 -4.9523 1.2523
-0.3789 1.6537 1.7007
Paramagnetic contribution to J (Hz):
5.4334 0.5026 0.6690
0.3127 4.5093 -1.5111
-0.0296 -1.8520 -1.9729
Fermi-contact contribution to J (Hz):
17.7868 0.0000 0.0000
0.0000 17.7868 0.0000
0.0000 0.0000 17.7868
Spin-dipolar contribution to J (Hz):
0.3769 0.2001 -0.0441
0.1993 0.0696 0.0510
-0.0558 0.0428 0.2175
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7918 -0.3793 0.8640
-0.3793 0.3596 0.4414
0.8640 0.4414 0.4322
Total spin-spin coupling tensor J (Hz):
17.0251 -0.3462 0.2861
-0.3139 17.7730 0.2336
0.3997 0.2860 18.1644
Diagonalized JT*J matrix:
J[10,23](DSO) -5.310 -5.074 1.353 iso= -3.011
J[10,23](PSO) 5.148 4.770 -1.948 iso= 2.657
J[10,23](FC) 17.787 17.787 17.787 iso= 17.787
J[10,23](SD) 0.467 -0.044 0.241 iso= 0.221
J[10,23](SD/FC) -1.316 0.429 0.887 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) 16.776 17.867 18.319 iso= 17.654
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5464
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7045 -1.1222 -1.8442
-2.4400 3.2338 5.6753
0.6662 -0.5507 -1.4800
Paramagnetic contribution to J (Hz):
1.5376 0.6990 1.6362
1.9773 -2.7850 -5.3117
-0.8068 0.8706 1.2202
Fermi-contact contribution to J (Hz):
2.6535 0.0000 0.0000
0.0000 2.6535 0.0000
0.0000 0.0000 2.6535
Spin-dipolar contribution to J (Hz):
0.0329 -0.0911 0.0063
-0.0631 0.0911 0.0624
-0.0812 -0.0544 0.0888
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2328 0.2022 0.0668
0.2022 0.3103 0.1707
0.0668 0.1707 -0.0778
Total spin-spin coupling tensor J (Hz):
2.2868 -0.3120 -0.1349
-0.3236 3.5037 0.5967
-0.1549 0.4362 2.4048
Diagonalized JT*J matrix:
J[11,12](DSO) -2.272 -2.549 4.871 iso= 0.016
J[11,12](PSO) 1.906 2.179 -4.112 iso= -0.009
J[11,12](FC) 2.654 2.654 2.654 iso= 2.654
J[11,12](SD) 0.044 0.041 0.128 iso= 0.071
J[11,12](SD/FC) -0.146 -0.103 0.249 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 2.186 2.221 3.789 iso= 2.732
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0807
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.8990 -0.7118 -2.0313
-0.9151 -3.3384 3.2555
-1.9920 2.7560 1.3379
Paramagnetic contribution to J (Hz):
4.7405 0.5100 1.6789
0.7126 3.2423 -2.8897
1.6738 -2.3965 -1.0915
Fermi-contact contribution to J (Hz):
12.8329 0.0000 0.0000
0.0000 12.8329 0.0000
0.0000 0.0000 12.8329
Spin-dipolar contribution to J (Hz):
0.0377 0.0266 0.0425
0.0465 0.0220 -0.0270
0.0337 -0.0267 0.0240
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4669 0.5930 0.3025
0.5930 -0.1219 -0.1808
0.3025 -0.1808 0.5886
Total spin-spin coupling tensor J (Hz):
12.2452 0.4178 -0.0074
0.4369 12.6369 0.1579
0.0181 0.1520 13.6920
Diagonalized JT*J matrix:
J[11,13](DSO) -3.984 -4.855 1.940 iso= -2.300
J[11,13](PSO) 3.986 4.531 -1.625 iso= 2.297
J[11,13](FC) 12.833 12.833 12.833 iso= 12.833
J[11,13](SD) 0.004 0.060 0.020 iso= 0.028
J[11,13](SD/FC) -0.871 0.321 0.550 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 11.967 12.889 13.718 iso= 12.858
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5975
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7053 -1.1515 -2.9408
-0.2369 1.7021 0.3555
3.1516 -0.7773 0.0838
Paramagnetic contribution to J (Hz):
-3.0840 0.9814 2.8983
0.0636 -2.0051 -0.3514
-3.0681 0.7586 -0.4182
Fermi-contact contribution to J (Hz):
-0.3089 0.0000 0.0000
0.0000 -0.3089 0.0000
0.0000 0.0000 -0.3089
Spin-dipolar contribution to J (Hz):
0.0637 -0.0012 0.0743
-0.0365 -0.0073 -0.0107
-0.0689 0.0094 0.0394
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6600 -0.2051 0.0287
-0.2051 -0.1867 -0.0486
0.0287 -0.0486 -0.4732
Total spin-spin coupling tensor J (Hz):
1.0360 -0.3764 0.0605
-0.4149 -0.8058 -0.0551
0.0433 -0.0579 -1.0771
Diagonalized JT*J matrix:
J[11,14](DSO) 1.564 0.465 3.462 iso= 1.830
J[11,14](PSO) -1.895 -0.699 -2.914 iso= -1.836
J[11,14](FC) -0.309 -0.309 -0.309 iso= -0.309
J[11,14](SD) -0.009 0.040 0.065 iso= 0.032
J[11,14](SD/FC) -0.219 -0.359 0.578 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) -0.868 -0.862 0.882 iso= -0.282
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8928
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5485 -0.6487 -1.9164
0.2076 -1.5498 0.0891
0.1078 0.0032 -1.2541
Paramagnetic contribution to J (Hz):
-0.4280 0.6211 1.8724
-0.2314 1.4979 -0.0839
-0.1631 0.0006 1.2020
Fermi-contact contribution to J (Hz):
0.0313 0.0000 0.0000
0.0000 0.0313 0.0000
0.0000 0.0000 0.0313
Spin-dipolar contribution to J (Hz):
-0.0058 -0.0095 -0.0035
0.0027 -0.0000 -0.0061
0.0074 -0.0016 0.0047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0341 0.0354 0.0190
0.0354 0.0330 -0.0418
0.0190 -0.0418 0.0011
Total spin-spin coupling tensor J (Hz):
0.1118 -0.0016 -0.0285
0.0144 0.0125 -0.0428
-0.0289 -0.0396 -0.0151
Diagonalized JT*J matrix:
J[11,15](DSO) -1.539 -1.554 0.837 iso= -0.752
J[11,15](PSO) 1.489 1.492 -0.709 iso= 0.757
J[11,15](FC) 0.031 0.031 0.031 iso= 0.031
J[11,15](SD) 0.006 -0.001 -0.006 iso= -0.000
J[11,15](SD/FC) 0.049 -0.015 -0.034 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) 0.036 -0.046 0.120 iso= 0.036
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7729
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2844 -0.2219 -0.8757
-1.0942 -0.2264 1.6140
-0.5363 0.5094 -0.1640
Paramagnetic contribution to J (Hz):
1.2869 0.1310 0.8163
1.0184 0.2441 -1.5560
0.4744 -0.4339 0.1490
Fermi-contact contribution to J (Hz):
0.0771 0.0000 0.0000
0.0000 0.0771 0.0000
0.0000 0.0000 0.0771
Spin-dipolar contribution to J (Hz):
0.0094 0.0131 0.0047
-0.0135 0.0128 0.0050
-0.0100 0.0058 0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0744 0.0463 -0.0136
0.0463 0.0041 0.0372
-0.0136 0.0372 0.0703
Total spin-spin coupling tensor J (Hz):
0.0146 -0.0314 -0.0683
-0.0430 0.1117 0.1002
-0.0855 0.1185 0.1357
Diagonalized JT*J matrix:
J[11,16](DSO) -1.650 -1.259 1.234 iso= -0.558
J[11,16](PSO) 1.591 1.197 -1.109 iso= 0.560
J[11,16](FC) 0.077 0.077 0.077 iso= 0.077
J[11,16](SD) 0.009 0.003 0.014 iso= 0.008
J[11,16](SD/FC) -0.036 -0.007 0.044 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) -0.009 0.010 0.260 iso= 0.087
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0790
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2668 0.5387 -2.7183
1.3805 -1.8225 -1.2969
-0.2904 0.0803 -1.3293
Paramagnetic contribution to J (Hz):
-0.1849 -0.4467 2.6160
-1.2947 1.7198 1.2634
0.2395 -0.0847 1.2481
Fermi-contact contribution to J (Hz):
0.0926 0.0000 0.0000
0.0000 0.0926 0.0000
0.0000 0.0000 0.0926
Spin-dipolar contribution to J (Hz):
-0.0280 -0.0458 0.0147
0.0272 -0.0204 0.0038
-0.0160 0.0300 -0.0086
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0989 -0.0328 0.0678
-0.0328 0.0627 0.0010
0.0678 0.0010 0.0361
Total spin-spin coupling tensor J (Hz):
0.0475 0.0133 -0.0198
0.0802 0.0322 -0.0288
0.0010 0.0266 0.0389
Diagonalized JT*J matrix:
J[11,18](DSO) -2.150 -2.189 1.454 iso= -0.962
J[11,18](PSO) 2.010 2.082 -1.309 iso= 0.928
J[11,18](FC) 0.093 0.093 0.093 iso= 0.093
J[11,18](SD) -0.025 0.002 -0.034 iso= -0.019
J[11,18](SD/FC) 0.074 0.052 -0.126 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) 0.002 0.039 0.077 iso= 0.040
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8101
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1495 0.2843 -1.2676
1.4359 -0.7954 -3.4445
-0.6113 -0.5171 -0.3883
Paramagnetic contribution to J (Hz):
2.0451 -0.2277 1.1957
-1.3086 0.8465 3.2943
0.4972 0.3810 0.3590
Fermi-contact contribution to J (Hz):
-0.5132 0.0000 0.0000
0.0000 -0.5132 0.0000
0.0000 0.0000 -0.5132
Spin-dipolar contribution to J (Hz):
-0.0601 -0.0227 -0.0088
0.0047 -0.0270 0.0192
0.0100 0.0365 -0.0147
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1514 -0.1319 0.0608
-0.1319 0.0008 0.0669
0.0608 0.0669 -0.1521
Total spin-spin coupling tensor J (Hz):
-0.5264 -0.0980 -0.0200
0.0001 -0.4884 -0.0641
-0.0433 -0.0327 -0.7093
Diagonalized JT*J matrix:
J[11,19](DSO) -1.854 0.155 -1.634 iso= -1.111
J[11,19](PSO) 1.779 -0.045 1.516 iso= 1.084
J[11,19](FC) -0.513 -0.513 -0.513 iso= -0.513
J[11,19](SD) -0.033 -0.063 -0.006 iso= -0.034
J[11,19](SD/FC) 0.167 -0.076 -0.091 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) -0.453 -0.543 -0.728 iso= -0.575
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4272
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5657 -1.7257 3.6874
-0.9954 1.0662 -6.3525
0.3778 0.2351 0.8424
Paramagnetic contribution to J (Hz):
0.2137 1.4307 -3.4484
0.7389 -0.7780 5.6941
-0.1664 -0.7912 -0.7378
Fermi-contact contribution to J (Hz):
5.2574 0.0000 0.0000
0.0000 5.2574 0.0000
0.0000 0.0000 5.2574
Spin-dipolar contribution to J (Hz):
0.0305 -0.0118 0.0396
-0.1131 0.1737 -0.0151
-0.0842 -0.0595 0.1928
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0409 -0.2436 0.3086
-0.2436 -0.0583 -0.2366
0.3086 -0.2366 0.0172
Total spin-spin coupling tensor J (Hz):
4.9769 -0.5504 0.5871
-0.6133 5.6611 -0.9101
0.4358 -0.8522 5.5720
Diagonalized JT*J matrix:
J[11,20](DSO) -1.356 -2.333 5.031 iso= 0.448
J[11,20](PSO) 0.924 1.917 -4.143 iso= -0.434
J[11,20](FC) 5.257 5.257 5.257 iso= 5.257
J[11,20](SD) 0.013 0.170 0.213 iso= 0.132
J[11,20](SD/FC) -0.195 -0.270 0.464 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) 4.644 4.743 6.823 iso= 5.403
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.8969 -0.5293 1.7289
-0.2349 -5.0012 -1.5252
0.2826 -0.6571 2.9049
Paramagnetic contribution to J (Hz):
4.5647 0.4833 -1.6778
0.1942 4.7788 1.2017
-0.1988 0.3786 -2.3765
Fermi-contact contribution to J (Hz):
11.0885 0.0000 0.0000
0.0000 11.0885 0.0000
0.0000 0.0000 11.0885
Spin-dipolar contribution to J (Hz):
0.0595 0.0039 -0.0148
0.0270 0.0192 0.0387
0.0134 0.0446 -0.0179
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2157 -0.0179 0.1581
-0.0179 -0.4214 0.7075
0.1581 0.7075 0.2055
Total spin-spin coupling tensor J (Hz):
11.0314 -0.0601 0.1944
-0.0316 10.4639 0.4227
0.2553 0.4736 11.8045
Diagonalized JT*J matrix:
J[11,21](DSO) -3.835 -4.931 1.773 iso= -2.331
J[11,21](PSO) 3.834 4.602 -1.470 iso= 2.322
J[11,21](FC) 11.089 11.089 11.089 iso= 11.089
J[11,21](SD) -0.003 0.052 0.011 iso= 0.020
J[11,21](SD/FC) -0.775 0.193 0.581 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) 10.311 11.005 11.984 iso= 11.100
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7368
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0442 1.8107 2.3152
1.3522 -1.5689 1.1125
0.3499 0.1313 -2.6541
Paramagnetic contribution to J (Hz):
0.1689 -1.6764 -2.3032
-1.2295 1.4801 -1.1305
-0.3937 -0.1809 2.4101
Fermi-contact contribution to J (Hz):
0.0060 0.0000 0.0000
0.0000 0.0060 0.0000
0.0000 0.0000 0.0060
Spin-dipolar contribution to J (Hz):
0.0013 -0.0231 -0.0767
0.0128 0.0027 -0.0361
0.0521 0.0288 0.0197
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1743 -0.2583 -0.0321
-0.2583 0.1882 -0.1010
-0.0321 -0.1010 -0.0138
Total spin-spin coupling tensor J (Hz):
-0.0423 -0.1471 -0.0969
-0.1228 0.1080 -0.1552
-0.0238 -0.1218 -0.2322
Diagonalized JT*J matrix:
J[11,22](DSO) -0.793 -2.517 -0.957 iso= -1.422
J[11,22](PSO) 0.929 2.374 0.756 iso= 1.353
J[11,22](FC) 0.006 0.006 0.006 iso= 0.006
J[11,22](SD) 0.011 0.006 0.007 iso= 0.008
J[11,22](SD/FC) -0.207 0.338 -0.131 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) -0.055 0.207 -0.319 iso= -0.056
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4437
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2382 1.1839 2.1975
-0.2102 1.9837 0.6422
-3.1598 -1.9328 0.3147
Paramagnetic contribution to J (Hz):
-2.6600 -0.8123 -2.5401
0.5880 -2.2374 -0.8195
2.8157 1.7544 -0.7414
Fermi-contact contribution to J (Hz):
-0.4761 0.0000 0.0000
0.0000 -0.4761 0.0000
0.0000 0.0000 -0.4761
Spin-dipolar contribution to J (Hz):
0.1002 0.0312 -0.0839
0.0634 0.0182 -0.0089
0.0355 0.0515 0.1073
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5341 0.2283 -0.2995
0.2283 -0.0849 -0.2263
-0.2995 -0.2263 -0.4492
Total spin-spin coupling tensor J (Hz):
0.7364 0.6312 -0.7260
0.6695 -0.7964 -0.4125
-0.6081 -0.3532 -1.2448
Diagonalized JT*J matrix:
J[11,23](DSO) 1.925 3.495 0.117 iso= 1.846
J[11,23](PSO) -2.312 -2.715 -0.612 iso= -1.880
J[11,23](FC) -0.476 -0.476 -0.476 iso= -0.476
J[11,23](SD) -0.011 0.124 0.112 iso= 0.075
J[11,23](SD/FC) -0.130 0.659 -0.530 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -1.003 1.087 -1.389 iso= -0.435
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7839
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.5549 0.1987 0.0377
0.1883 -4.8375 -0.6826
-1.0501 -11.5188 6.5011
Paramagnetic contribution to J (Hz):
4.2335 -0.0699 -0.1124
-0.0561 4.8702 -0.1689
0.8710 9.9271 -4.2980
Fermi-contact contribution to J (Hz):
-13.0645 0.0000 0.0000
0.0000 -13.0645 0.0000
0.0000 0.0000 -13.0645
Spin-dipolar contribution to J (Hz):
-0.2753 0.0953 0.0428
0.0932 0.8282 0.5646
-0.0450 -0.4059 0.6991
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
4.1556 -0.5948 -0.0254
-0.5948 -2.5967 -0.5896
-0.0254 -0.5896 -1.5585
Total spin-spin coupling tensor J (Hz):
-10.5055 -0.3709 -0.0573
-0.3694 -14.8003 -0.8766
-0.2495 -2.5872 -11.7208
Diagonalized JT*J matrix:
J[12,13](DSO) -5.581 9.168 -7.478 iso= -1.297
J[12,13](PSO) 4.248 -6.414 6.972 iso= 1.602
J[12,13](FC) -13.064 -13.064 -13.064 iso= -13.064
J[12,13](SD) -0.283 0.663 0.872 iso= 0.417
J[12,13](SD/FC) 4.206 -1.300 -2.906 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) -10.474 -10.948 -15.604 iso= -12.342
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4422
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1994 3.6470 -0.6036
1.3258 1.9498 -0.3727
3.3061 5.4410 -0.8988
Paramagnetic contribution to J (Hz):
-0.1094 -3.0541 0.8763
-0.7941 -1.7758 0.6550
-2.9493 -5.0993 0.6606
Fermi-contact contribution to J (Hz):
4.7177 0.0000 0.0000
0.0000 4.7177 0.0000
0.0000 0.0000 4.7177
Spin-dipolar contribution to J (Hz):
0.1123 0.0691 0.1018
0.1158 0.1268 -0.0729
0.0059 0.0279 0.1541
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2516 0.2695 0.1163
0.2695 0.3821 0.3052
0.1163 0.3052 -0.1306
Total spin-spin coupling tensor J (Hz):
4.6684 0.9316 0.4909
0.9170 5.4006 0.5145
0.4790 0.6748 4.5029
Diagonalized JT*J matrix:
J[12,14](DSO) -1.429 -2.369 5.048 iso= 0.417
J[12,14](PSO) 1.009 1.966 -4.200 iso= -0.408
J[12,14](FC) 4.718 4.718 4.718 iso= 4.718
J[12,14](SD) 0.017 0.167 0.209 iso= 0.131
J[12,14](SD/FC) -0.298 -0.273 0.571 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 4.017 4.209 6.346 iso= 4.857
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8958
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3778 2.8703 -1.2680
1.2094 -2.0076 -0.4474
0.3687 -0.0122 -2.4456
Paramagnetic contribution to J (Hz):
-0.2399 -2.7916 1.2251
-1.0758 1.8634 0.4202
-0.3533 0.0287 2.3295
Fermi-contact contribution to J (Hz):
-0.5382 0.0000 0.0000
0.0000 -0.5382 0.0000
0.0000 0.0000 -0.5382
Spin-dipolar contribution to J (Hz):
-0.0579 0.0032 0.0066
-0.0139 -0.0256 -0.0119
0.0255 -0.0235 -0.0039
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1930 -0.1018 0.0496
-0.1018 0.0237 0.0907
0.0496 0.0907 0.1694
Total spin-spin coupling tensor J (Hz):
-0.6513 -0.0198 0.0133
0.0179 -0.6843 0.0517
0.0905 0.0837 -0.4888
Diagonalized JT*J matrix:
J[12,15](DSO) -2.358 -1.326 -0.392 iso= -1.358
J[12,15](PSO) 2.255 1.350 0.348 iso= 1.318
J[12,15](FC) -0.538 -0.538 -0.538 iso= -0.538
J[12,15](SD) -0.011 -0.053 -0.023 iso= -0.029
J[12,15](SD/FC) 0.197 -0.091 -0.105 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.456 -0.658 -0.711 iso= -0.608
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4999
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3797 1.7586 -0.6926
-2.1224 0.6355 1.9625
-1.5366 -1.0161 3.7792
Paramagnetic contribution to J (Hz):
-1.1939 -2.0399 0.2084
1.7652 -0.8735 -1.7043
1.0559 1.2483 -3.7750
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):
0.0020 -0.0655 -0.0692
0.0659 0.0217 -0.0158
-0.0461 0.0751 0.0287
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0668 -0.0510 -0.3984
-0.0510 -0.3113 0.1969
-0.3984 0.1969 0.3781
Total spin-spin coupling tensor J (Hz):
0.0195 -0.3978 -0.9517
-0.3423 -0.6292 0.4392
-0.9251 0.5042 0.3095
Diagonalized JT*J matrix:
J[12,16](DSO) 0.932 1.077 3.785 iso= 1.931
J[12,16](PSO) -1.316 -1.453 -3.074 iso= -1.947
J[12,16](FC) -0.102 -0.102 -0.102 iso= -0.102
J[12,16](SD) -0.014 -0.017 0.083 iso= 0.017
J[12,16](SD/FC) -0.265 -0.327 0.592 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.763 -0.821 1.284 iso= -0.100
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0419
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5895 1.0094 -1.4459
-1.2071 -2.1483 0.6583
-0.8694 -0.4232 -0.9866
Paramagnetic contribution to J (Hz):
-0.4646 -1.0643 1.3358
1.1032 2.0330 -0.6294
0.7603 0.4426 0.9264
Fermi-contact contribution to J (Hz):
0.0544 0.0000 0.0000
0.0000 0.0544 0.0000
0.0000 0.0000 0.0544
Spin-dipolar contribution to J (Hz):
-0.0436 -0.0284 -0.0089
0.0199 -0.0161 -0.0180
0.0193 -0.0047 -0.0085
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0978 0.0709 0.1319
0.0709 0.0508 -0.0238
0.1319 -0.0238 0.0470
Total spin-spin coupling tensor J (Hz):
0.0379 -0.0125 0.0129
-0.0130 -0.0262 -0.0129
0.0420 -0.0092 0.0327
Diagonalized JT*J matrix:
J[12,17](DSO) 0.370 -2.016 -0.899 iso= -0.848
J[12,17](PSO) -0.310 1.917 0.888 iso= 0.832
J[12,17](FC) 0.054 0.054 0.054 iso= 0.054
J[12,17](SD) -0.021 -0.021 -0.026 iso= -0.023
J[12,17](SD/FC) -0.086 0.038 0.048 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) 0.008 -0.028 0.064 iso= 0.015
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3861
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0229 2.7565 -0.8081
1.3160 -0.3256 -0.8646
-0.1483 -0.3182 -2.6575
Paramagnetic contribution to J (Hz):
2.0156 -2.5956 0.7767
-1.1673 0.4267 0.8311
0.1128 0.2892 2.5708
Fermi-contact contribution to J (Hz):
1.6169 0.0000 0.0000
0.0000 1.6169 0.0000
0.0000 0.0000 1.6169
Spin-dipolar contribution to J (Hz):
-0.0036 0.0050 -0.0169
-0.0276 -0.0143 0.0023
0.0117 0.0087 0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0825 -0.2036 -0.0345
-0.2036 -0.1413 0.0998
-0.0345 0.0998 0.2238
Total spin-spin coupling tensor J (Hz):
1.5235 -0.0377 -0.0829
-0.0825 1.5624 0.0686
-0.0583 0.0794 1.7641
Diagonalized JT*J matrix:
J[12,18](DSO) 0.262 -2.426 -2.842 iso= -1.669
J[12,18](PSO) -0.101 2.362 2.752 iso= 1.671
J[12,18](FC) 1.617 1.617 1.617 iso= 1.617
J[12,18](SD) -0.017 -0.004 0.013 iso= -0.003
J[12,18](SD/FC) -0.282 0.008 0.275 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) 1.479 1.557 1.814 iso= 1.617
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3374
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6465 -2.2060 0.7248
-0.9483 0.5185 -1.0094
0.0093 0.1063 -2.7351
Paramagnetic contribution to J (Hz):
2.5861 2.0758 -0.6970
0.8027 -0.3414 0.9737
0.0323 -0.1610 2.6404
Fermi-contact contribution to J (Hz):
1.7768 0.0000 0.0000
0.0000 1.7768 0.0000
0.0000 0.0000 1.7768
Spin-dipolar contribution to J (Hz):
0.0255 -0.0073 0.0003
0.0257 0.0135 -0.0156
-0.0043 0.0148 0.0153
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0212 0.1109 0.1265
0.1109 -0.1950 0.1430
0.1265 0.1430 0.1738
Total spin-spin coupling tensor J (Hz):
1.7631 -0.0266 0.1547
-0.0090 1.7724 0.0918
0.1638 0.1032 1.8711
Diagonalized JT*J matrix:
J[12,20](DSO) -3.074 1.029 -2.817 iso= -1.621
J[12,20](PSO) 2.961 -0.796 2.720 iso= 1.628
J[12,20](FC) 1.777 1.777 1.777 iso= 1.777
J[12,20](SD) 0.027 0.009 0.019 iso= 0.018
J[12,20](SD/FC) -0.076 -0.232 0.308 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) 1.614 1.786 2.007 iso= 1.802
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8771
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5342 -1.7989 0.8684
-0.3589 -0.4289 -0.9442
0.9016 -3.1978 -0.8681
Paramagnetic contribution to J (Hz):
2.4373 1.6778 -0.7879
0.2225 0.5294 0.7469
-0.8150 3.0395 0.8394
Fermi-contact contribution to J (Hz):
-0.5319 0.0000 0.0000
0.0000 -0.5319 0.0000
0.0000 0.0000 -0.5319
Spin-dipolar contribution to J (Hz):
0.0055 0.0046 0.0030
0.0338 -0.0003 0.0070
0.0024 0.0005 -0.0088
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1006 0.1034 -0.1124
0.1034 -0.0439 0.0949
-0.1124 0.0949 -0.0567
Total spin-spin coupling tensor J (Hz):
-0.5227 -0.0132 -0.0288
0.0008 -0.4757 -0.0954
-0.0234 -0.0628 -0.6261
Diagonalized JT*J matrix:
J[12,21](DSO) 0.833 -2.544 -2.120 iso= -1.277
J[12,21](PSO) -0.642 2.451 1.997 iso= 1.269
J[12,21](FC) -0.532 -0.532 -0.532 iso= -0.532
J[12,21](SD) -0.002 0.000 -0.001 iso= -0.001
J[12,21](SD/FC) -0.098 0.107 -0.008 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,21](Total) -0.442 -0.518 -0.665 iso= -0.542
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3217
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9482 -1.7442 0.4707
0.7859 -1.3338 0.0080
0.0575 0.2049 -1.0537
Paramagnetic contribution to J (Hz):
-0.7960 1.7158 -0.5072
-0.7759 1.2559 0.0154
-0.0726 -0.1932 0.9718
Fermi-contact contribution to J (Hz):
0.2388 0.0000 0.0000
0.0000 0.2388 0.0000
0.0000 0.0000 0.2388
Spin-dipolar contribution to J (Hz):
0.0084 -0.0088 -0.0165
-0.0232 -0.0085 -0.0087
-0.0182 0.0043 0.0578
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0009 0.0156 0.0821
0.0156 0.0093 -0.0188
0.0821 -0.0188 -0.0104
Total spin-spin coupling tensor J (Hz):
0.4003 -0.0216 0.0292
0.0024 0.1616 -0.0041
0.0490 -0.0028 0.2042
Diagonalized JT*J matrix:
J[12,22](DSO) -1.369 -1.096 1.025 iso= -0.480
J[12,22](PSO) 1.292 1.028 -0.889 iso= 0.477
J[12,22](FC) 0.239 0.239 0.239 iso= 0.239
J[12,22](SD) -0.010 0.062 0.006 iso= 0.019
J[12,22](SD/FC) 0.010 -0.037 0.027 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,22](Total) 0.161 0.197 0.408 iso= 0.255
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8018
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3045 -1.7457 0.4689
-0.4980 0.0542 0.0645
-1.9097 1.6041 -0.1777
Paramagnetic contribution to J (Hz):
-0.1741 1.6443 -0.5997
0.4230 -0.1397 0.0188
1.7791 -1.5506 0.1158
Fermi-contact contribution to J (Hz):
0.1225 0.0000 0.0000
0.0000 0.1225 0.0000
0.0000 0.0000 0.1225
Spin-dipolar contribution to J (Hz):
0.0213 -0.0016 0.0170
0.0039 0.0034 -0.0363
-0.0445 -0.0181 -0.0105
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0515 -0.0932 -0.0016
-0.0932 0.0639 0.0453
-0.0016 0.0453 -0.0126
Total spin-spin coupling tensor J (Hz):
0.2228 -0.1962 -0.1153
-0.1644 0.1043 0.0923
-0.1768 0.0807 0.0375
Diagonalized JT*J matrix:
J[12,23](DSO) -0.907 -0.715 1.803 iso= 0.060
J[12,23](PSO) 0.780 0.614 -1.592 iso= -0.066
J[12,23](FC) 0.123 0.123 0.123 iso= 0.123
J[12,23](SD) 0.023 -0.017 0.008 iso= 0.005
J[12,23](SD/FC) -0.036 -0.047 0.083 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,23](Total) -0.019 -0.042 0.425 iso= 0.122
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0775
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.3058 1.2137 2.8301
0.5297 -4.1751 1.3743
2.8061 2.5786 1.5677
Paramagnetic contribution to J (Hz):
4.2363 -1.0442 -2.4312
-0.3593 3.9566 -1.1392
-2.3800 -2.3566 -1.2905
Fermi-contact contribution to J (Hz):
10.7855 0.0000 0.0000
0.0000 10.7855 0.0000
0.0000 0.0000 10.7855
Spin-dipolar contribution to J (Hz):
0.0188 -0.0222 -0.0477
-0.0430 0.0388 -0.0035
-0.0385 -0.0277 0.0119
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6703 -0.3563 -0.3196
-0.3563 -0.0417 -0.1397
-0.3196 -0.1397 0.7116
Total spin-spin coupling tensor J (Hz):
10.0644 -0.2090 0.0316
-0.2290 10.5641 0.0918
0.0680 0.0545 11.7861
Diagonalized JT*J matrix:
J[13,14](DSO) -3.972 -4.834 1.893 iso= -2.304
J[13,14](PSO) 3.959 4.517 -1.573 iso= 2.301
J[13,14](FC) 10.785 10.785 10.785 iso= 10.785
J[13,14](SD) 0.003 0.058 0.008 iso= 0.023
J[13,14](SD/FC) -0.797 0.118 0.678 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 9.979 10.644 11.791 iso= 10.805
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7872
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5525 1.2793 2.8797
1.1770 -2.5898 0.4323
0.7269 0.0527 -1.9131
Paramagnetic contribution to J (Hz):
-0.4061 -1.2409 -2.7838
-1.0716 2.4494 -0.4286
-0.6417 -0.0789 1.7810
Fermi-contact contribution to J (Hz):
-0.4550 0.0000 0.0000
0.0000 -0.4550 0.0000
0.0000 0.0000 -0.4550
Spin-dipolar contribution to J (Hz):
-0.0670 0.0169 0.0072
-0.0017 -0.0213 -0.0257
-0.0244 -0.0132 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2081 -0.0238 -0.1058
-0.0238 0.1976 -0.0753
-0.1058 -0.0753 0.0106
Total spin-spin coupling tensor J (Hz):
-0.5837 0.0315 -0.0028
0.0799 -0.4191 -0.0973
-0.0450 -0.1147 -0.5823
Diagonalized JT*J matrix:
J[13,15](DSO) -2.369 0.571 -2.152 iso= -1.317
J[13,15](PSO) 2.263 -0.433 1.994 iso= 1.275
J[13,15](FC) -0.455 -0.455 -0.455 iso= -0.455
J[13,15](SD) -0.001 -0.068 -0.025 iso= -0.031
J[13,15](SD/FC) 0.211 -0.213 0.003 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -0.351 -0.599 -0.635 iso= -0.528
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3188
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.9496 0.6783 1.8787
-2.7798 3.5675 -2.6532
-0.8279 0.0306 2.0316
Paramagnetic contribution to J (Hz):
-1.6632 -1.3654 -1.8520
2.0388 -3.3939 2.6486
0.7798 -0.0080 -2.5043
Fermi-contact contribution to J (Hz):
-0.2707 0.0000 0.0000
0.0000 -0.2707 0.0000
0.0000 0.0000 -0.2707
Spin-dipolar contribution to J (Hz):
-0.0094 -0.1378 -0.0359
0.0259 0.0611 0.0434
0.1010 -0.0614 -0.0434
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0422 -0.5967 0.2176
-0.5967 0.4570 -0.2836
0.2176 -0.2836 -0.4149
Total spin-spin coupling tensor J (Hz):
-0.0360 -1.4216 0.2084
-1.3118 0.4209 -0.2448
0.2705 -0.3223 -1.2017
Diagonalized JT*J matrix:
J[13,16](DSO) 1.417 2.079 4.053 iso= 2.516
J[13,16](PSO) -1.823 -2.549 -3.190 iso= -2.520
J[13,16](FC) -0.271 -0.271 -0.271 iso= -0.271
J[13,16](SD) -0.035 -0.049 0.091 iso= 0.003
J[13,16](SD/FC) -0.433 -0.423 0.857 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -1.144 -1.213 1.540 iso= -0.272
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8614
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9392 -0.3399 1.5161
-1.4432 -1.4273 -0.8985
-0.7167 0.0376 -1.7811
Paramagnetic contribution to J (Hz):
-0.7715 0.2085 -1.5127
1.2864 1.3447 0.8807
0.6758 -0.0452 1.6497
Fermi-contact contribution to J (Hz):
0.0019 0.0000 0.0000
0.0000 0.0019 0.0000
0.0000 0.0000 0.0019
Spin-dipolar contribution to J (Hz):
-0.0551 -0.0271 -0.0178
0.0314 -0.0217 -0.0053
0.0053 -0.0156 -0.0019
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1206 0.1635 -0.0104
0.1635 0.0325 -0.0259
-0.0104 -0.0259 0.0880
Total spin-spin coupling tensor J (Hz):
-0.0060 0.0050 -0.0247
0.0381 -0.0700 -0.0489
-0.0459 -0.0490 -0.0433
Diagonalized JT*J matrix:
J[13,17](DSO) -1.438 1.132 -1.964 iso= -0.756
J[13,17](PSO) 1.321 -0.954 1.855 iso= 0.741
J[13,17](FC) 0.002 0.002 0.002 iso= 0.002
J[13,17](SD) 0.001 -0.056 -0.024 iso= -0.026
J[13,17](SD/FC) 0.120 -0.144 0.024 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.007 -0.019 -0.107 iso= -0.040
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8095
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0057 2.6811 1.9722
1.5517 -0.4187 2.0442
0.0028 0.0934 -2.0266
Paramagnetic contribution to J (Hz):
1.0148 -2.4743 -1.9299
-1.4109 0.4662 -1.9794
0.0328 -0.0246 1.9015
Fermi-contact contribution to J (Hz):
-0.4355 0.0000 0.0000
0.0000 -0.4355 0.0000
0.0000 0.0000 -0.4355
Spin-dipolar contribution to J (Hz):
-0.0297 -0.0005 -0.0174
-0.0117 -0.0593 0.0273
-0.0209 -0.0053 -0.0001
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0628 -0.1987 -0.0351
-0.1987 -0.0263 -0.0829
-0.0351 -0.0829 -0.0364
Total spin-spin coupling tensor J (Hz):
-0.3933 0.0077 -0.0101
-0.0695 -0.4735 0.0092
-0.0204 -0.0194 -0.5972
Diagonalized JT*J matrix:
J[13,18](DSO) -2.411 0.613 -1.653 iso= -1.150
J[13,18](PSO) 2.307 -0.473 1.549 iso= 1.127
J[13,18](FC) -0.436 -0.436 -0.436 iso= -0.436
J[13,18](SD) -0.027 -0.060 -0.002 iso= -0.030
J[13,18](SD/FC) 0.184 -0.128 -0.056 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -0.382 -0.483 -0.599 iso= -0.488
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0764
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2855 0.4051 0.1658
0.3384 1.4558 1.9739
-0.0986 -0.8576 -2.1897
Paramagnetic contribution to J (Hz):
2.1452 -0.3979 -0.1621
-0.3126 -1.3103 -1.9555
0.0890 0.8267 2.0816
Fermi-contact contribution to J (Hz):
0.1677 0.0000 0.0000
0.0000 0.1677 0.0000
0.0000 0.0000 0.1677
Spin-dipolar contribution to J (Hz):
-0.0194 0.0326 -0.0049
-0.0525 -0.0297 0.0061
-0.0150 0.0067 -0.0007
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0693 0.0224 0.0125
0.0224 -0.1310 -0.0055
0.0125 -0.0055 0.0616
Total spin-spin coupling tensor J (Hz):
0.0773 0.0622 0.0113
-0.0043 0.1524 0.0191
-0.0121 -0.0296 0.1204
Diagonalized JT*J matrix:
J[13,19](DSO) -2.296 -2.173 1.449 iso= -1.006
J[13,19](PSO) 2.160 2.065 -1.308 iso= 0.972
J[13,19](FC) 0.168 0.168 0.168 iso= 0.168
J[13,19](SD) -0.017 0.001 -0.033 iso= -0.017
J[13,19](SD/FC) 0.055 0.060 -0.115 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) 0.069 0.120 0.161 iso= 0.117
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7988
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0779 -2.3193 -1.4809
-1.4001 0.0949 2.3782
-0.2711 0.7690 -2.2972
Paramagnetic contribution to J (Hz):
2.0332 2.1182 1.4352
1.1979 0.1042 -2.2846
0.2203 -0.6615 2.1626
Fermi-contact contribution to J (Hz):
-0.0701 0.0000 0.0000
0.0000 -0.0701 0.0000
0.0000 0.0000 -0.0701
Spin-dipolar contribution to J (Hz):
0.0142 -0.0034 0.0017
0.0373 -0.0238 -0.0098
0.0075 -0.0041 0.0029
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1574 0.1761 0.0673
0.1761 -0.1587 -0.0720
0.0673 -0.0720 0.0014
Total spin-spin coupling tensor J (Hz):
0.0568 -0.0284 0.0234
0.0112 -0.0534 0.0118
0.0239 0.0313 -0.2004
Diagonalized JT*J matrix:
J[13,20](DSO) -2.485 0.927 -2.722 iso= -1.427
J[13,20](PSO) 2.390 -0.654 2.564 iso= 1.433
J[13,20](FC) -0.070 -0.070 -0.070 iso= -0.070
J[13,20](SD) 0.009 -0.020 0.004 iso= -0.002
J[13,20](SD/FC) 0.148 -0.167 0.019 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) -0.008 0.016 -0.205 iso= -0.066
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7026
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.7201 -2.1692 -1.3835
-0.7873 2.6852 1.8754
1.6056 -3.1389 -0.1275
Paramagnetic contribution to J (Hz):
-1.7645 1.7493 1.4442
0.3979 -2.3723 -1.9658
-1.4987 2.9676 -0.1512
Fermi-contact contribution to J (Hz):
-0.3119 0.0000 0.0000
0.0000 -0.3119 0.0000
0.0000 0.0000 -0.3119
Spin-dipolar contribution to J (Hz):
0.0188 -0.0317 0.0490
-0.0430 0.0491 -0.0410
-0.0079 0.0495 0.0324
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1043 -0.3082 0.0332
-0.3082 0.2218 -0.1380
0.0332 -0.1380 -0.3260
Total spin-spin coupling tensor J (Hz):
-0.2332 -0.7598 0.1429
-0.7406 0.2719 -0.2694
0.1322 -0.2598 -0.8841
Diagonalized JT*J matrix:
J[13,21](DSO) 0.766 3.799 -0.287 iso= 1.426
J[13,21](PSO) -1.069 -3.201 -0.017 iso= -1.429
J[13,21](FC) -0.312 -0.312 -0.312 iso= -0.312
J[13,21](SD) -0.012 0.074 0.038 iso= 0.033
J[13,21](SD/FC) -0.115 0.476 -0.361 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) -0.742 0.836 -0.939 iso= -0.282
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7749
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2401 -0.5883 -1.8749
0.6814 -1.4622 -0.5325
-0.1362 0.1502 -0.9103
Paramagnetic contribution to J (Hz):
-0.1322 0.6103 1.8063
-0.6756 1.3937 0.5232
0.0815 -0.1509 0.8830
Fermi-contact contribution to J (Hz):
0.0594 0.0000 0.0000
0.0000 0.0594 0.0000
0.0000 0.0000 0.0594
Spin-dipolar contribution to J (Hz):
-0.0190 0.0062 0.0389
-0.0069 -0.0170 -0.0202
0.0038 -0.0102 -0.0252
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0208 0.0125 0.0076
0.0125 0.0213 -0.0213
0.0076 -0.0213 -0.0006
Total spin-spin coupling tensor J (Hz):
0.1275 0.0406 -0.0221
0.0115 -0.0048 -0.0508
-0.0433 -0.0321 0.0064
Diagonalized JT*J matrix:
J[13,22](DSO) -1.319 -1.248 0.434 iso= -0.711
J[13,22](PSO) 1.259 1.204 -0.319 iso= 0.715
J[13,22](FC) 0.059 0.059 0.059 iso= 0.059
J[13,22](SD) -0.009 -0.027 -0.025 iso= -0.020
J[13,22](SD/FC) 0.015 -0.008 -0.008 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) 0.007 -0.019 0.142 iso= 0.043
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6112
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3561 -0.6843 -1.5147
-0.2249 -1.8381 0.2198
-1.5058 0.6586 0.1463
Paramagnetic contribution to J (Hz):
1.4005 0.6653 1.3998
0.2077 1.7594 -0.2023
1.4018 -0.6361 -0.1098
Fermi-contact contribution to J (Hz):
0.0985 0.0000 0.0000
0.0000 0.0985 0.0000
0.0000 0.0000 0.0985
Spin-dipolar contribution to J (Hz):
-0.0333 -0.0155 -0.0104
0.0229 0.0027 0.0084
0.0362 0.0083 -0.0002
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1719 -0.0447 0.0216
-0.0447 0.0489 0.0212
0.0216 0.0212 0.1229
Total spin-spin coupling tensor J (Hz):
-0.0622 -0.0793 -0.1037
-0.0390 0.0714 0.0471
-0.0462 0.0520 0.2577
Diagonalized JT*J matrix:
J[13,23](DSO) -1.829 -1.688 0.469 iso= -1.016
J[13,23](PSO) 1.771 1.692 -0.413 iso= 1.017
J[13,23](FC) 0.099 0.099 0.099 iso= 0.099
J[13,23](SD) -0.013 -0.021 0.003 iso= -0.010
J[13,23](SD/FC) 0.016 -0.141 0.125 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) 0.045 -0.060 0.282 iso= 0.089
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5217
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.6520 -1.0592 -6.8218
0.9542 -1.9653 -0.4909
-0.2115 -0.0726 -0.2407
Paramagnetic contribution to J (Hz):
-1.1586 0.9174 6.2588
-1.0721 1.6078 0.6236
-0.3208 0.1611 0.1949
Fermi-contact contribution to J (Hz):
3.6127 0.0000 0.0000
0.0000 3.6127 0.0000
0.0000 0.0000 3.6127
Spin-dipolar contribution to J (Hz):
0.1713 -0.0573 -0.0893
0.0153 0.0137 0.0006
0.0496 0.1471 0.1317
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3494 0.5790 -0.1990
0.5790 -0.1912 -0.4603
-0.1990 -0.4603 -0.1581
Total spin-spin coupling tensor J (Hz):
4.6267 0.3800 -0.8514
0.4764 3.0777 -0.3271
-0.6818 -0.2247 3.5404
Diagonalized JT*J matrix:
J[14,15](DSO) -1.733 -2.699 3.878 iso= -0.185
J[14,15](PSO) 1.527 2.302 -3.186 iso= 0.215
J[14,15](FC) 3.613 3.613 3.613 iso= 3.613
J[14,15](SD) 0.073 0.098 0.146 iso= 0.106
J[14,15](SD/FC) -0.537 -0.159 0.696 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 2.943 3.155 5.147 iso= 3.748
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5508
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7862 0.8023 0.5244
-0.0780 -0.5213 3.6561
-0.0384 0.8821 0.3982
Paramagnetic contribution to J (Hz):
2.5930 -0.8374 -0.5645
0.0799 0.6238 -3.4276
0.0664 -0.6436 -0.3630
Fermi-contact contribution to J (Hz):
-2.9043 0.0000 0.0000
0.0000 -2.9043 0.0000
0.0000 0.0000 -2.9043
Spin-dipolar contribution to J (Hz):
-0.0423 0.0249 0.0037
-0.0352 -0.0125 0.0236
0.0285 -0.0737 -0.0144
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3016 -0.4371 -0.2031
-0.4371 0.1389 0.2702
-0.2031 0.2702 0.1626
Total spin-spin coupling tensor J (Hz):
-3.4414 -0.4473 -0.2395
-0.4704 -2.6754 0.5223
-0.1466 0.4350 -2.7209
Diagonalized JT*J matrix:
J[14,16](DSO) 1.296 -2.053 -2.152 iso= -0.970
J[14,16](PSO) -1.034 1.892 1.996 iso= 0.951
J[14,16](FC) -2.904 -2.904 -2.904 iso= -2.904
J[14,16](SD) -0.042 0.014 -0.041 iso= -0.023
J[14,16](SD/FC) 0.626 -0.071 -0.556 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -2.059 -3.121 -3.657 iso= -2.946
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0975
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7566 -1.1479 -2.4037
-0.5971 -1.5482 2.2085
-0.4247 0.6003 -0.8444
Paramagnetic contribution to J (Hz):
1.7348 1.0350 2.3001
0.5494 1.5573 -2.0998
0.3679 -0.4815 0.8311
Fermi-contact contribution to J (Hz):
-3.2199 0.0000 0.0000
0.0000 -3.2199 0.0000
0.0000 0.0000 -3.2199
Spin-dipolar contribution to J (Hz):
0.0364 0.0143 -0.0122
0.0188 0.0345 0.0329
-0.0348 -0.0095 -0.0054
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3009 0.5794 0.3262
0.5794 0.3522 0.2219
0.3262 0.2219 -0.0513
Total spin-spin coupling tensor J (Hz):
-3.5062 0.4808 0.2105
0.5504 -2.8242 0.3635
0.2347 0.3312 -3.2900
Diagonalized JT*J matrix:
J[14,17](DSO) -1.667 -1.778 -0.704 iso= -1.383
J[14,17](PSO) 1.656 1.695 0.772 iso= 1.374
J[14,17](FC) -3.220 -3.220 -3.220 iso= -3.220
J[14,17](SD) 0.039 -0.001 0.027 iso= 0.022
J[14,17](SD/FC) 0.827 -0.166 -0.661 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -2.364 -3.470 -3.786 iso= -3.207
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6705
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9413 2.6485 -4.2182
0.5082 -0.1894 -5.0824
-0.2111 -0.6854 0.1523
Paramagnetic contribution to J (Hz):
1.7380 -2.3645 4.0215
-0.2733 0.4154 4.5758
0.0009 0.2074 -0.0988
Fermi-contact contribution to J (Hz):
2.1969 0.0000 0.0000
0.0000 2.1969 0.0000
0.0000 0.0000 2.1969
Spin-dipolar contribution to J (Hz):
-0.0043 0.0975 -0.0516
-0.0181 0.0688 -0.0649
0.1349 -0.0146 0.0418
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4715 0.4764 -0.4615
0.4764 -0.4872 0.2307
-0.4615 0.2307 0.0157
Total spin-spin coupling tensor J (Hz):
2.4609 0.8579 -0.7097
0.6932 2.0046 -0.3409
-0.5368 -0.2620 2.3079
Diagonalized JT*J matrix:
J[14,18](DSO) -2.236 -3.021 3.278 iso= -0.659
J[14,18](PSO) 2.101 2.674 -2.721 iso= 0.685
J[14,18](FC) 2.197 2.197 2.197 iso= 2.197
J[14,18](SD) 0.019 0.043 0.044 iso= 0.035
J[14,18](SD/FC) -0.684 0.035 0.650 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) 1.398 1.928 3.448 iso= 2.258
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0420
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6998 -0.1532 0.5771
-1.1631 -0.6616 -3.3491
0.4859 -0.8056 -0.8776
Paramagnetic contribution to J (Hz):
2.6233 0.1287 -0.5459
1.0567 0.7142 3.2193
-0.3913 0.7205 0.8420
Fermi-contact contribution to J (Hz):
-3.6711 0.0000 0.0000
0.0000 -3.6711 0.0000
0.0000 0.0000 -3.6711
Spin-dipolar contribution to J (Hz):
0.0658 0.0205 0.0033
-0.0218 0.0282 -0.0308
-0.0109 -0.0286 0.0110
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.9545 -0.0751 0.1899
-0.0751 -0.6855 0.2333
0.1899 0.2333 -0.2691
Total spin-spin coupling tensor J (Hz):
-2.7274 -0.0790 0.2244
-0.2032 -4.2757 0.0728
0.2735 0.1196 -3.9648
Diagonalized JT*J matrix:
J[14,19](DSO) -2.254 -2.319 0.334 iso= -1.413
J[14,19](PSO) 2.217 2.213 -0.251 iso= 1.393
J[14,19](FC) -3.671 -3.671 -3.671 iso= -3.671
J[14,19](SD) 0.063 -0.004 0.046 iso= 0.035
J[14,19](SD/FC) 0.975 -0.186 -0.788 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -2.670 -3.967 -4.331 iso= -3.656
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2546
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1298 -0.9431 2.2431
-1.6640 -0.9630 -1.7325
-0.0321 0.1619 -1.3327
Paramagnetic contribution to J (Hz):
0.1889 0.8252 -2.1703
1.5592 0.9276 1.6845
0.1098 -0.2236 1.2650
Fermi-contact contribution to J (Hz):
3.5456 0.0000 0.0000
0.0000 3.5456 0.0000
0.0000 0.0000 3.5456
Spin-dipolar contribution to J (Hz):
-0.0262 -0.0030 0.0136
-0.0001 -0.0136 0.0040
-0.0145 0.0180 0.0008
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0855 0.0003 0.0152
0.0003 0.0622 0.0637
0.0152 0.0637 0.0233
Total spin-spin coupling tensor J (Hz):
3.4931 -0.1207 0.1015
-0.1047 3.5587 0.0198
0.0784 0.0201 3.5021
Diagonalized JT*J matrix:
J[14,20](DSO) -1.943 -1.770 1.287 iso= -0.809
J[14,20](PSO) 1.844 1.670 -1.133 iso= 0.794
J[14,20](FC) 3.546 3.546 3.546 iso= 3.546
J[14,20](SD) -0.022 0.004 -0.021 iso= -0.013
J[14,20](SD/FC) -0.067 0.091 -0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) 3.358 3.541 3.655 iso= 3.518
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3640
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5719 -0.5081 2.1515
-0.4421 -2.6436 -0.7326
1.8469 -0.6679 -0.0078
Paramagnetic contribution to J (Hz):
1.6092 0.4402 -2.0127
0.3650 2.5603 0.6740
-1.7099 0.6073 0.0220
Fermi-contact contribution to J (Hz):
6.6119 0.0000 0.0000
0.0000 6.6119 0.0000
0.0000 0.0000 6.6119
Spin-dipolar contribution to J (Hz):
-0.0177 -0.0157 -0.0155
-0.0055 -0.0158 0.0168
-0.0157 0.0121 -0.0080
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0265 -0.0078 -0.1120
-0.0078 0.0042 0.1062
-0.1120 0.1062 0.0224
Total spin-spin coupling tensor J (Hz):
6.6051 -0.0913 0.0112
-0.0904 6.5170 0.0645
0.0093 0.0578 6.6404
Diagonalized JT*J matrix:
J[14,21](DSO) -2.782 1.398 -2.839 iso= -1.408
J[14,21](PSO) 2.667 -1.212 2.737 iso= 1.397
J[14,21](FC) 6.612 6.612 6.612 iso= 6.612
J[14,21](SD) -0.027 -0.029 0.014 iso= -0.014
J[14,21](SD/FC) -0.027 -0.133 0.159 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) 6.443 6.637 6.683 iso= 6.588
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7916
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9461 0.0401 1.2171
-0.0908 0.0145 0.1311
-1.2985 -0.1013 -0.4214
Paramagnetic contribution to J (Hz):
-0.8482 -0.0271 -1.2508
0.1045 -0.0667 -0.1318
1.2694 0.0995 0.3545
Fermi-contact contribution to J (Hz):
0.0169 0.0000 0.0000
0.0000 0.0169 0.0000
0.0000 0.0000 0.0169
Spin-dipolar contribution to J (Hz):
0.0054 0.0022 0.0107
0.0026 0.0001 0.0009
-0.0080 -0.0030 0.0137
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0577 -0.0038 0.0086
-0.0038 -0.0290 0.0095
0.0086 0.0095 -0.0287
Total spin-spin coupling tensor J (Hz):
0.1778 0.0113 -0.0145
0.0124 -0.0642 0.0096
-0.0285 0.0046 -0.0649
Diagonalized JT*J matrix:
J[14,23](DSO) -0.159 -0.246 0.944 iso= 0.180
J[14,23](PSO) 0.099 0.184 -0.844 iso= -0.187
J[14,23](FC) 0.017 0.017 0.017 iso= 0.017
J[14,23](SD) 0.005 0.009 0.006 iso= 0.006
J[14,23](SD/FC) -0.020 -0.037 0.057 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,23](Total) -0.057 -0.073 0.179 iso= 0.016
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1109
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5538 3.1548 1.5322
4.1583 -2.1070 1.4260
2.0063 1.4052 -4.3068
Paramagnetic contribution to J (Hz):
1.6453 -3.2098 -1.5319
-4.0295 2.1711 -1.2391
-1.9073 -1.2067 4.1081
Fermi-contact contribution to J (Hz):
18.5177 0.0000 0.0000
0.0000 18.5177 0.0000
0.0000 0.0000 18.5177
Spin-dipolar contribution to J (Hz):
0.3288 -0.0782 -0.0612
-0.1264 0.2694 0.1763
-0.0865 0.1777 0.0393
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6881 0.6291 0.3127
0.6291 -0.7606 -0.6626
0.3127 -0.6626 0.0726
Total spin-spin coupling tensor J (Hz):
18.6261 0.4960 0.2518
0.6315 18.0906 -0.2995
0.3251 -0.2864 18.4308
Diagonalized JT*J matrix:
J[15,16](DSO) -5.248 -5.002 1.282 iso= -2.989
J[15,16](PSO) 5.091 4.703 -1.869 iso= 2.641
J[15,16](FC) 18.518 18.518 18.518 iso= 18.518
J[15,16](SD) 0.465 -0.057 0.230 iso= 0.213
J[15,16](SD/FC) -1.276 0.437 0.839 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 17.550 18.598 19.000 iso= 18.383
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4381
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6563 -3.1160 -1.5889
3.3261 2.5929 2.0483
1.8249 2.3206 -0.2758
Paramagnetic contribution to J (Hz):
2.4368 3.3531 1.7485
-3.5887 -1.9602 -1.4394
-1.9272 -1.7362 0.0949
Fermi-contact contribution to J (Hz):
11.3299 0.0000 0.0000
0.0000 11.3299 0.0000
0.0000 0.0000 11.3299
Spin-dipolar contribution to J (Hz):
-0.0065 -0.3837 -0.2104
0.3896 0.1004 0.1271
0.1988 0.1678 -0.0975
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2413 0.0240 -0.0027
0.0240 -0.2556 -0.1905
-0.0027 -0.1905 0.0144
Total spin-spin coupling tensor J (Hz):
10.3452 -0.1226 -0.0535
0.1510 11.8074 0.5454
0.0938 0.5618 11.0660
Diagonalized JT*J matrix:
J[15,17](DSO) -3.661 -1.453 3.775 iso= -0.446
J[15,17](PSO) 2.441 0.958 -2.827 iso= 0.191
J[15,17](FC) 11.330 11.330 11.330 iso= 11.330
J[15,17](SD) -0.006 -0.176 0.179 iso= -0.001
J[15,17](SD/FC) 0.241 0.112 -0.353 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 10.345 10.771 12.103 iso= 11.073
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4882
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4239 1.4548 -0.0231
-4.5636 2.6183 -0.7795
0.4198 -0.1757 1.7660
Paramagnetic contribution to J (Hz):
-0.5527 -1.9405 0.1008
4.0724 -2.1175 0.6735
-0.3518 0.0753 -2.1264
Fermi-contact contribution to J (Hz):
-0.2252 0.0000 0.0000
0.0000 -0.2252 0.0000
0.0000 0.0000 -0.2252
Spin-dipolar contribution to J (Hz):
0.0749 -0.1820 0.0522
0.1098 0.1123 -0.0210
0.0191 0.0003 -0.0122
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2489 -0.3935 0.0581
-0.3935 0.2726 -0.1316
0.0581 -0.1316 -0.0236
Total spin-spin coupling tensor J (Hz):
-0.5281 -1.0612 0.1880
-0.7749 0.6605 -0.2585
0.1452 -0.2316 -0.6214
Diagonalized JT*J matrix:
J[15,18](DSO) 1.623 0.472 2.713 iso= 1.603
J[15,18](PSO) -1.990 -0.586 -2.221 iso= -1.599
J[15,18](FC) -0.225 -0.225 -0.225 iso= -0.225
J[15,18](SD) -0.013 0.078 0.110 iso= 0.058
J[15,18](SD/FC) -0.061 -0.236 0.298 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) -0.666 -0.498 0.674 iso= -0.163
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7324
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5322 -0.0165 0.1512
-2.4310 -0.5042 -0.4271
0.7899 -0.3349 -1.0794
Paramagnetic contribution to J (Hz):
0.5614 -0.0690 -0.1183
2.3424 0.5644 0.3894
-0.7583 0.3216 1.0266
Fermi-contact contribution to J (Hz):
0.0476 0.0000 0.0000
0.0000 0.0476 0.0000
0.0000 0.0000 0.0476
Spin-dipolar contribution to J (Hz):
-0.0365 -0.0048 0.0088
0.0241 0.0008 0.0020
-0.0042 0.0145 -0.0052
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0161 0.0175 0.0186
0.0175 -0.0240 -0.0049
0.0186 -0.0049 0.0401
Total spin-spin coupling tensor J (Hz):
0.0243 -0.0729 0.0603
-0.0471 0.0846 -0.0405
0.0459 -0.0036 0.0296
Diagonalized JT*J matrix:
J[15,19](DSO) -1.106 -1.608 0.598 iso= -0.705
J[15,19](PSO) 1.069 1.568 -0.485 iso= 0.717
J[15,19](FC) 0.048 0.048 0.048 iso= 0.048
J[15,19](SD) -0.011 -0.011 -0.019 iso= -0.014
J[15,19](SD/FC) 0.000 0.004 -0.004 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 0.000 0.001 0.137 iso= 0.046
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8744
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
6.1244 5.2326 2.1032
-3.2000 -8.6549 -0.9689
-2.3244 -1.3869 -7.0645
Paramagnetic contribution to J (Hz):
-3.5136 -4.4837 -1.9002
2.8383 8.2716 1.4341
1.9441 1.7978 6.0672
Fermi-contact contribution to J (Hz):
2.2075 0.0000 0.0000
0.0000 2.2075 0.0000
0.0000 0.0000 2.2075
Spin-dipolar contribution to J (Hz):
0.4886 0.9012 0.4439
-0.8835 0.5380 0.4191
-0.4996 0.3306 0.0258
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3146 -0.0155 0.2296
-0.0155 -0.9855 -2.4144
0.2296 -2.4144 2.3000
Total spin-spin coupling tensor J (Hz):
3.9924 1.6346 0.8765
-1.2607 1.3767 -1.5300
-0.6503 -1.6729 3.5360
Diagonalized JT*J matrix:
J[16,17](DSO) -7.774 -6.455 4.635 iso= -3.198
J[16,17](PSO) 7.905 5.226 -2.305 iso= 3.608
J[16,17](FC) 2.207 2.207 2.207 iso= 2.207
J[16,17](SD) 0.706 -0.173 0.519 iso= 0.351
J[16,17](SD/FC) -2.200 3.582 -1.382 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 0.844 4.387 3.674 iso= 2.968
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5553
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0203 1.4569 0.3806
0.8916 0.6612 0.9044
0.1491 0.0543 -1.6971
Paramagnetic contribution to J (Hz):
1.9668 -1.4092 -0.3684
-0.8603 -0.5301 -0.8669
-0.1336 -0.0072 1.6309
Fermi-contact contribution to J (Hz):
0.0344 0.0000 0.0000
0.0000 0.0344 0.0000
0.0000 0.0000 0.0344
Spin-dipolar contribution to J (Hz):
0.0077 0.0577 -0.0255
-0.0312 -0.0218 -0.0012
-0.0150 -0.0102 -0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0320 0.1336 0.0143
0.1336 -0.0793 -0.0348
0.0143 -0.0348 0.0473
Total spin-spin coupling tensor J (Hz):
0.0206 0.2390 0.0010
0.1337 0.0643 0.0015
0.0148 0.0021 0.0064
Diagonalized JT*J matrix:
J[16,18](DSO) -1.708 -2.437 1.088 iso= -1.019
J[16,18](PSO) 1.641 2.377 -0.950 iso= 1.023
J[16,18](FC) 0.034 0.034 0.034 iso= 0.034
J[16,18](SD) -0.008 -0.002 -0.013 iso= -0.008
J[16,18](SD/FC) 0.047 -0.047 0.000 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 0.006 -0.076 0.161 iso= 0.030
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9733
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1877 -1.2016 -0.3240
-0.0215 0.5419 0.2988
0.7306 -1.1794 -0.4033
Paramagnetic contribution to J (Hz):
0.1937 1.1276 0.3317
-0.0537 -0.5007 -0.3159
-0.7289 1.1733 0.3409
Fermi-contact contribution to J (Hz):
0.0512 0.0000 0.0000
0.0000 0.0512 0.0000
0.0000 0.0000 0.0512
Spin-dipolar contribution to J (Hz):
0.0038 -0.0078 0.0030
0.0062 0.0059 0.0063
0.0063 0.0036 0.0035
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0174 -0.0213 0.0141
-0.0213 -0.0139 -0.0454
0.0141 -0.0454 -0.0034
Total spin-spin coupling tensor J (Hz):
0.0784 -0.1031 0.0248
-0.0904 0.0844 -0.0563
0.0221 -0.0481 -0.0113
Diagonalized JT*J matrix:
J[16,21](DSO) -0.453 -0.583 0.988 iso= -0.016
J[16,21](PSO) 0.401 0.526 -0.894 iso= 0.011
J[16,21](FC) 0.051 0.051 0.051 iso= 0.051
J[16,21](SD) -0.002 0.010 0.005 iso= 0.004
J[16,21](SD/FC) 0.002 -0.044 0.042 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) -0.001 -0.040 0.192 iso= 0.051
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5773
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5433 0.7571 0.1595
-1.6635 0.7230 0.7960
-0.1197 0.0670 -1.0631
Paramagnetic contribution to J (Hz):
1.5128 -0.8082 -0.1542
1.6009 -0.6005 -0.7642
0.1055 -0.0191 0.9999
Fermi-contact contribution to J (Hz):
0.0705 0.0000 0.0000
0.0000 0.0705 0.0000
0.0000 0.0000 0.0705
Spin-dipolar contribution to J (Hz):
-0.0072 -0.0202 0.0192
-0.0015 -0.0389 0.0128
0.0001 -0.0151 -0.0019
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0030 0.0221 -0.0009
0.0221 -0.0228 0.0036
-0.0009 0.0036 0.0257
Total spin-spin coupling tensor J (Hz):
0.0297 -0.0492 0.0236
-0.0420 0.1314 0.0481
-0.0149 0.0365 0.0311
Diagonalized JT*J matrix:
J[17,18](DSO) -1.575 -1.134 0.826 iso= -0.628
J[17,18](PSO) 1.522 1.070 -0.680 iso= 0.637
J[17,18](FC) 0.070 0.070 0.070 iso= 0.070
J[17,18](SD) -0.023 0.004 -0.029 iso= -0.016
J[17,18](SD/FC) 0.011 0.017 -0.028 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 0.004 0.028 0.160 iso= 0.064
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4304
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.5939 0.3832 0.3147
-6.6917 -1.5052 -0.9196
2.8759 0.1539 -0.7060
Paramagnetic contribution to J (Hz):
-1.3638 -1.5013 0.2062
6.0393 0.9247 0.8602
-2.5315 -0.2914 0.3165
Fermi-contact contribution to J (Hz):
10.6493 0.0000 0.0000
0.0000 10.6493 0.0000
0.0000 0.0000 10.6493
Spin-dipolar contribution to J (Hz):
0.1168 0.3345 -0.0806
-0.4746 0.0213 -0.1294
0.2039 -0.0284 -0.1431
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1498 0.2532 -0.1077
0.2532 0.0550 0.0479
-0.1077 0.0479 0.0949
Total spin-spin coupling tensor J (Hz):
10.8465 -0.5303 0.3327
-0.8737 10.1450 -0.1409
0.4406 -0.1179 10.2117
Diagonalized JT*J matrix:
J[18,19](DSO) -3.575 -1.111 4.069 iso= -0.206
J[18,19](PSO) 2.395 0.622 -3.139 iso= -0.041
J[18,19](FC) 10.649 10.649 10.649 iso= 10.649
J[18,19](SD) -0.007 -0.178 0.180 iso= -0.002
J[18,19](SD/FC) 0.229 0.119 -0.347 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 9.690 10.100 11.412 iso= 10.401
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2057
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1158 0.9001 0.0890
-1.6594 -3.0359 0.0358
-0.5446 0.0487 -2.5088
Paramagnetic contribution to J (Hz):
-0.9245 -0.9145 -0.1152
1.6224 2.9153 -0.0512
0.5642 -0.0462 2.4140
Fermi-contact contribution to J (Hz):
-1.7886 0.0000 0.0000
0.0000 -1.7886 0.0000
0.0000 0.0000 -1.7886
Spin-dipolar contribution to J (Hz):
0.0217 0.0077 -0.0061
0.0318 0.0095 -0.0284
-0.0177 -0.0248 0.0020
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4087 -0.3872 0.0672
-0.3872 0.3153 -0.1562
0.0672 -0.1562 0.0934
Total spin-spin coupling tensor J (Hz):
-1.9843 -0.3940 0.0349
-0.3925 -1.5844 -0.2000
0.0691 -0.1785 -1.7881
Diagonalized JT*J matrix:
J[18,20](DSO) -1.855 -2.015 -0.559 iso= -1.476
J[18,20](PSO) 1.829 1.947 0.629 iso= 1.468
J[18,20](FC) -1.789 -1.789 -1.789 iso= -1.789
J[18,20](SD) 0.007 -0.003 0.029 iso= 0.011
J[18,20](SD/FC) 0.533 0.009 -0.542 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -1.274 -1.850 -2.233 iso= -1.786
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1006
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5079 1.1021 0.2814
0.3768 -2.7025 0.1618
2.6936 0.8198 -2.1219
Paramagnetic contribution to J (Hz):
-0.3721 -1.0386 -0.2170
-0.3962 2.5944 -0.1770
-2.5941 -0.8015 2.0432
Fermi-contact contribution to J (Hz):
-3.2604 0.0000 0.0000
0.0000 -3.2604 0.0000
0.0000 0.0000 -3.2604
Spin-dipolar contribution to J (Hz):
0.0361 0.0112 0.0024
-0.0103 0.0576 0.0148
0.0286 -0.0141 -0.0118
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5087 -0.6947 0.1289
-0.6947 0.5123 -0.3706
0.1289 -0.3706 -0.0036
Total spin-spin coupling tensor J (Hz):
-3.5972 -0.6200 0.1958
-0.7244 -2.7986 -0.3709
0.2570 -0.3664 -3.3545
Diagonalized JT*J matrix:
J[18,21](DSO) -2.304 -2.327 0.314 iso= -1.439
J[18,21](PSO) 2.260 2.225 -0.219 iso= 1.422
J[18,21](FC) -3.260 -3.260 -3.260 iso= -3.260
J[18,21](SD) 0.048 -0.007 0.041 iso= 0.027
J[18,21](SD/FC) 1.008 -0.153 -0.855 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -2.247 -3.523 -3.980 iso= -3.250
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5086
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2597 5.4319 -2.2732
-1.2700 -2.3839 0.4635
-1.4145 -1.6063 -0.2980
Paramagnetic contribution to J (Hz):
-1.6524 -4.9880 1.9398
1.6589 2.1663 -0.6417
1.0756 1.4622 -0.0104
Fermi-contact contribution to J (Hz):
5.4821 0.0000 0.0000
0.0000 5.4821 0.0000
0.0000 0.0000 5.4821
Spin-dipolar contribution to J (Hz):
0.2159 0.0458 -0.0837
-0.0676 0.1953 0.0669
0.0021 -0.0877 0.0087
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4003 0.2432 -0.2735
0.2432 0.0324 -0.2630
-0.2735 -0.2630 0.3680
Total spin-spin coupling tensor J (Hz):
5.9050 0.7329 -0.6906
0.5645 5.4922 -0.3743
-0.6104 -0.4948 5.5504
Diagonalized JT*J matrix:
J[19,20](DSO) -2.349 -1.535 3.461 iso= -0.141
J[19,20](PSO) 2.071 1.126 -2.693 iso= 0.168
J[19,20](FC) 5.482 5.482 5.482 iso= 5.482
J[19,20](SD) 0.184 0.054 0.182 iso= 0.140
J[19,20](SD/FC) -0.381 -0.036 0.417 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) 5.007 5.091 6.850 iso= 5.649
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6658
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2590 4.3511 -0.7976
1.2118 0.5057 -0.2358
2.5223 4.1761 -2.4009
Paramagnetic contribution to J (Hz):
0.4662 -3.7983 0.9529
-0.7050 -0.3256 0.4131
-2.3340 -4.0454 2.0586
Fermi-contact contribution to J (Hz):
2.2300 0.0000 0.0000
0.0000 2.2300 0.0000
0.0000 0.0000 2.2300
Spin-dipolar contribution to J (Hz):
0.0565 0.1155 0.0271
-0.0152 0.0048 -0.1377
0.0540 0.0484 0.0467
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.8095 -0.0001 -0.1802
-0.0001 0.7015 0.1073
-0.1802 0.1073 0.1080
Total spin-spin coupling tensor J (Hz):
1.6842 0.6682 0.0023
0.4915 3.1164 0.1469
0.0622 0.2863 2.0425
Diagonalized JT*J matrix:
J[19,21](DSO) -1.859 -2.907 2.612 iso= -0.718
J[19,21](PSO) 1.754 2.519 -2.074 iso= 0.733
J[19,21](FC) 2.230 2.230 2.230 iso= 2.230
J[19,21](SD) 0.028 0.049 0.031 iso= 0.036
J[19,21](SD/FC) -0.677 0.120 0.557 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 1.476 2.011 3.356 iso= 2.281
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7653
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.2220 1.0230 0.6334
-2.5650 -1.7965 3.3635
-7.4270 9.9977 3.4636
Paramagnetic contribution to J (Hz):
5.5421 -1.6368 -0.8251
1.6975 1.7673 -1.8633
6.7261 -8.1223 -1.8835
Fermi-contact contribution to J (Hz):
-19.3590 0.0000 0.0000
0.0000 -19.3590 0.0000
0.0000 0.0000 -19.3590
Spin-dipolar contribution to J (Hz):
0.4911 -0.3366 0.5868
-0.6319 0.1988 -0.0206
-0.0688 0.4451 0.6483
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3943 2.7408 -1.5636
2.7408 1.4058 -1.1928
-1.5636 -1.1928 -1.0116
Total spin-spin coupling tensor J (Hz):
-19.9421 1.7904 -1.1685
1.2414 -17.7836 0.2868
-2.3333 1.1277 -18.1421
Diagonalized JT*J matrix:
J[20,21](DSO) -4.996 8.347 -7.906 iso= -1.518
J[20,21](PSO) 3.732 -5.639 7.333 iso= 1.809
J[20,21](FC) -19.359 -19.359 -19.359 iso= -19.359
J[20,21](SD) -0.249 0.692 0.895 iso= 0.446
J[20,21](SD/FC) 3.967 -1.291 -2.676 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) -16.905 -17.249 -21.713 iso= -18.623
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4272
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0549 2.2915 -0.2259
-0.0332 0.4123 -0.0647
0.2464 -0.2622 -1.2491
Paramagnetic contribution to J (Hz):
1.0553 -2.1742 0.1969
0.1228 -0.3773 0.0022
-0.2654 0.2260 1.1870
Fermi-contact contribution to J (Hz):
0.1435 0.0000 0.0000
0.0000 0.1435 0.0000
0.0000 0.0000 0.1435
Spin-dipolar contribution to J (Hz):
-0.0144 -0.0146 -0.0204
0.0173 0.0166 -0.0098
-0.0183 0.0070 0.0416
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0016 -0.0018 0.0500
-0.0018 0.0320 0.0738
0.0500 0.0738 -0.0336
Total spin-spin coupling tensor J (Hz):
0.1311 0.1009 0.0006
0.1050 0.2271 0.0015
0.0127 0.0446 0.0894
Diagonalized JT*J matrix:
J[20,22](DSO) -1.552 -1.331 0.991 iso= -0.631
J[20,22](PSO) 1.474 1.270 -0.879 iso= 0.622
J[20,22](FC) 0.143 0.143 0.143 iso= 0.143
J[20,22](SD) -0.011 0.047 0.008 iso= 0.015
J[20,22](SD/FC) 0.009 -0.040 0.031 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 0.064 0.089 0.295 iso= 0.149
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7250
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6574 1.2159 0.0025
-0.6106 0.6050 0.1729
-0.0478 -2.6542 0.6172
Paramagnetic contribution to J (Hz):
0.5916 -1.0939 -0.0734
0.7075 -0.5808 -0.3433
-0.0408 2.4985 -0.6047
Fermi-contact contribution to J (Hz):
0.1086 0.0000 0.0000
0.0000 0.1086 0.0000
0.0000 0.0000 0.1086
Spin-dipolar contribution to J (Hz):
0.0214 0.0051 -0.0207
-0.0040 0.0276 0.0327
-0.0313 -0.0213 -0.0036
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1042 -0.0273 0.0187
-0.0273 0.0704 -0.0614
0.0187 -0.0614 0.0339
Total spin-spin coupling tensor J (Hz):
-0.0400 0.0998 -0.0729
0.0656 0.2307 -0.1992
-0.1011 -0.2384 0.1513
Diagonalized JT*J matrix:
J[20,23](DSO) -0.652 -0.565 1.782 iso= 0.188
J[20,23](PSO) 0.510 0.454 -1.557 iso= -0.198
J[20,23](FC) 0.109 0.109 0.109 iso= 0.109
J[20,23](SD) 0.020 0.006 0.019 iso= 0.015
J[20,23](SD/FC) -0.013 -0.076 0.089 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) -0.027 -0.072 0.441 iso= 0.114
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5410
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6817 1.1077 -2.0067
0.2550 -0.6034 -1.2601
0.0710 -0.1275 -0.6372
Paramagnetic contribution to J (Hz):
0.7008 -1.0306 1.9281
-0.1601 0.6055 1.2015
-0.1300 0.0825 0.6280
Fermi-contact contribution to J (Hz):
0.0062 0.0000 0.0000
0.0000 0.0062 0.0000
0.0000 0.0000 0.0062
Spin-dipolar contribution to J (Hz):
-0.0157 -0.0044 -0.0095
-0.0140 -0.0031 0.0487
0.0059 -0.0061 -0.0363
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0001 -0.0074 -0.0094
-0.0074 -0.0010 -0.0081
-0.0094 -0.0081 0.0011
Total spin-spin coupling tensor J (Hz):
0.0094 0.0653 -0.0976
0.0736 0.0043 -0.0180
-0.0626 -0.0593 -0.0381
Diagonalized JT*J matrix:
J[21,22](DSO) -1.193 -1.603 0.874 iso= -0.641
J[21,22](PSO) 1.127 1.548 -0.741 iso= 0.645
J[21,22](FC) 0.006 0.006 0.006 iso= 0.006
J[21,22](SD) 0.009 -0.025 -0.040 iso= -0.018
J[21,22](SD/FC) 0.005 -0.012 0.007 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) -0.047 -0.085 0.107 iso= -0.008
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4073
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9688 0.3434 -1.2754
-0.3301 -1.7847 -0.4962
-0.4366 -1.0624 0.9162
Paramagnetic contribution to J (Hz):
1.9314 -0.2956 1.1764
0.3708 1.7346 0.4202
0.3534 0.9978 -0.8228
Fermi-contact contribution to J (Hz):
-0.0150 0.0000 0.0000
0.0000 -0.0150 0.0000
0.0000 0.0000 -0.0150
Spin-dipolar contribution to J (Hz):
0.0020 0.0127 0.0019
-0.0271 -0.0310 -0.0196
0.0387 0.0209 -0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0952 -0.0934 0.0379
-0.0934 -0.0355 0.0192
0.0379 0.0192 0.1308
Total spin-spin coupling tensor J (Hz):
-0.1455 -0.0330 -0.0592
-0.0798 -0.1316 -0.0764
-0.0065 -0.0244 0.2062
Diagonalized JT*J matrix:
J[21,23](DSO) -1.861 0.024 -1.000 iso= -0.946
J[21,23](PSO) 1.774 0.110 0.959 iso= 0.948
J[21,23](FC) -0.015 -0.015 -0.015 iso= -0.015
J[21,23](SD) -0.013 -0.029 0.009 iso= -0.011
J[21,23](SD/FC) 0.031 -0.111 0.080 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) -0.083 -0.021 0.033 iso= -0.024
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.0378 1.9142 2.1736
4.1603 -3.8805 2.3602
10.3401 6.4820 -2.0276
Paramagnetic contribution to J (Hz):
4.5512 -0.9298 -1.7901
-2.8701 3.5285 -1.5420
-8.8450 -5.1034 3.0695
Fermi-contact contribution to J (Hz):
3.0142 0.0000 0.0000
0.0000 3.0142 0.0000
0.0000 0.0000 3.0142
Spin-dipolar contribution to J (Hz):
0.4749 0.0320 -1.0742
0.5164 -0.0068 -0.3393
0.6893 0.5508 0.5630
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.8498 -1.9625 0.9549
-1.9625 2.3244 -0.9043
0.9549 -0.9043 -1.4747
Total spin-spin coupling tensor J (Hz):
3.1528 -0.9462 0.2641
-0.1559 4.9797 -0.4253
3.1393 1.0251 3.1444
Diagonalized JT*J matrix:
J[22,23](DSO) -8.496 -5.846 4.396 iso= -3.315
J[22,23](PSO) 8.498 4.862 -2.211 iso= 3.716
J[22,23](FC) 3.014 3.014 3.014 iso= 3.014
J[22,23](SD) 0.716 -0.130 0.445 iso= 0.344
J[22,23](SD/FC) -2.179 3.232 -1.053 iso= -0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 1.554 5.133 4.590 iso= 3.759
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 10.611 -0.182 -0.222 0.046 0.000
11 H 10.611 0.000 2.732 12.858 -0.282 0.036
12 H -0.182 2.732 0.000 -12.342 4.857 -0.608
13 H -0.222 12.858 -12.342 0.000 10.805 -0.528
14 H 0.046 -0.282 4.857 10.805 0.000 3.748
15 H 0.000 0.036 -0.608 -0.528 3.748 0.000
16 H -0.002 0.087 -0.100 -0.272 -2.946 18.383
17 H 0.000 0.000 0.015 -0.040 -3.207 11.073
18 H 0.000 0.040 1.617 -0.488 2.258 -0.163
19 H 0.000 -0.575 0.000 0.117 -3.656 0.046
20 H -0.230 5.403 1.802 -0.066 3.518 0.000
21 H -0.179 11.100 -0.542 -0.282 6.588 0.000
22 H 10.264 -0.056 0.255 0.043 0.000 0.000
23 H 17.654 -0.435 0.122 0.089 0.016 0.000
16 H 17 H 18 H 19 H 20 H 21 H
10 H -0.002 0.000 0.000 0.000 -0.230 -0.179
11 H 0.087 0.000 0.040 -0.575 5.403 11.100
12 H -0.100 0.015 1.617 0.000 1.802 -0.542
13 H -0.272 -0.040 -0.488 0.117 -0.066 -0.282
14 H -2.946 -3.207 2.258 -3.656 3.518 6.588
15 H 18.383 11.073 -0.163 0.046 0.000 0.000
16 H 0.000 2.968 0.030 0.000 0.000 0.051
17 H 2.968 0.000 0.064 0.000 0.000 0.000
18 H 0.030 0.064 0.000 10.401 -1.786 -3.250
19 H 0.000 0.000 10.401 0.000 5.649 2.281
20 H 0.000 0.000 -1.786 5.649 0.000 -18.623
21 H 0.051 0.000 -3.250 2.281 -18.623 0.000
22 H 0.000 0.000 0.000 0.000 0.149 -0.008
23 H 0.000 0.000 0.000 0.000 0.114 -0.024
22 H 23 H
10 H 10.264 17.654
11 H -0.056 -0.435
12 H 0.255 0.122
13 H 0.043 0.089
14 H 0.000 0.016
15 H 0.000 0.000
16 H 0.000 0.000
17 H 0.000 0.000
18 H 0.000 0.000
19 H 0.000 0.000
20 H 0.149 0.114
21 H -0.008 -0.024
22 H 0.000 3.759
23 H 3.759 0.000
NMR spin-spin coupling calculation done in 9.2 sec
Maximum memory used throughout the entire PROP-calculation: 221.2 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 ... 280.180 sec (= 4.670 min)
Startup calculation ... 7.993 sec (= 0.133 min) 2.9 %
SCF iterations ... 97.891 sec (= 1.632 min) 34.9 %
Property integrals ... 10.394 sec (= 0.173 min) 3.7 %
SCF Response ... 153.538 sec (= 2.559 min) 54.8 %
Property calculations ... 10.363 sec (= 0.173 min) 3.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 41 seconds 20 msec
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