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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 11:45:18 2026
* Host name: algochem-pc1
* Process ID: 27865
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.197463 -0.044722 -0.254296
C -2.340292 1.076090 -0.781326
C -0.876429 0.954148 -0.336921
C -0.365919 -0.485756 -0.484503
C 1.099528 -0.679851 -0.214143
C 1.986883 0.254419 0.208730
C 3.391443 -0.020267 0.468754
C 4.292620 0.896802 0.889815
C -1.210213 -1.437829 0.397697
C -2.687950 -1.167857 0.290383
H -4.292269 0.075735 -0.322678
H -2.758754 2.053678 -0.456199
H -2.403978 1.095895 -1.895039
H -0.785693 1.257876 0.729463
H -0.240841 1.651579 -0.920559
H -0.549564 -0.798637 -1.541586
H 1.470134 -1.712564 -0.361355
H 1.652353 1.294032 0.372443
H 3.723176 -1.062031 0.303839
H 4.000699 1.945585 1.065525
H 5.344814 0.631430 1.071664
H -0.883748 -1.342427 1.460254
H -0.996531 -2.494959 0.125173
H -3.372005 -1.940370 0.681519
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.042329 -0.084512 -0.480550
1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492
2 C 6.0000 0 12.011 -1.656211 1.803078 -0.636688
3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578
4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404672
5 C 6.0000 0 12.011 3.754665 0.480782 0.394443
6 C 6.0000 0 12.011 6.408898 -0.038299 0.885817
7 C 6.0000 0 12.011 8.111876 1.694710 1.681507
8 C 6.0000 0 12.011 -2.286971 -2.717103 0.751538
9 C 6.0000 0 12.011 -5.079489 -2.206930 0.548744
10 H 1.0000 0 1.008 -8.111213 0.143118 -0.609773
11 H 1.0000 0 1.008 -5.213290 3.880889 -0.862091
12 H 1.0000 0 1.008 -4.542860 2.070941 -3.581105
13 H 1.0000 0 1.008 -1.484745 2.377041 1.378485
14 H 1.0000 0 1.008 -0.455124 3.121032 -1.739604
15 H 1.0000 0 1.008 -1.038525 -1.509205 -2.913175
16 H 1.0000 0 1.008 2.778151 -3.236277 -0.682862
17 H 1.0000 0 1.008 3.122495 2.445366 0.703815
18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172
19 H 1.0000 0 1.008 7.560225 3.676623 2.013550
20 H 1.0000 0 1.008 10.100235 1.193230 2.025151
21 H 1.0000 0 1.008 -1.670042 -2.536819 2.759480
22 H 1.0000 0 1.008 -1.883171 -4.714789 0.236543
23 H 1.0000 0 1.008 -6.372166 -3.666768 1.287884
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506227832529 0.00000000 0.00000000
C 2 1 0 1.534685810894 112.48085213 0.00000000
C 3 2 1 1.534836941190 111.34386111 44.45374967
C 4 3 2 1.502764887943 115.35504059 173.73548713
C 5 4 3 1.356127170679 127.24327269 3.78494123
C 6 5 4 1.454597426360 123.88078788 178.97480842
C 7 6 5 1.352933073663 124.80667453 179.95165330
C 4 3 2 1.548403111520 109.91919494 299.42892446
C 1 2 3 1.348225106737 123.10531058 346.45957632
H 1 2 3 1.103533490388 117.49537270 166.32131323
H 2 1 3 1.111978556141 109.73810872 237.03173344
H 2 1 3 1.115708201543 109.26875763 122.69023961
H 3 2 1 1.112501036016 109.49190467 284.18234309
H 3 2 1 1.109511343137 110.12970634 167.26279246
H 4 3 2 1.117606583318 107.39351141 54.41737241
H 5 4 3 1.107030406334 115.02573663 182.33137224
H 6 5 4 1.104313115488 119.77352509 358.87464842
H 7 6 5 1.105674442234 116.16570961 359.90623831
H 8 7 6 1.102740973860 121.19353612 359.95118845
H 8 7 6 1.100274316169 121.66392114 179.94673347
H 9 4 3 1.115664965874 109.29867723 282.17024300
H 9 4 3 1.112408721918 109.87681763 167.48071828
H 10 1 2 1.103492160684 119.47960427 178.43958461
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846358098770 0.00000000 0.00000000
C 2 1 0 2.900135884204 112.48085213 0.00000000
C 3 2 1 2.900421479074 111.34386111 44.45374967
C 4 3 2 2.839814081885 115.35504059 173.73548713
C 5 4 3 2.562708955353 127.24327269 3.78494123
C 6 5 4 2.748790770926 123.88078788 178.97480842
C 7 6 5 2.556672986747 124.80667453 179.95165330
C 4 3 2 2.926057825684 109.91919494 299.42892446
C 1 2 3 2.547776218609 123.10531058 346.45957632
H 1 2 3 2.085376076444 117.49537270 166.32131323
H 2 1 3 2.101334937899 109.73810872 237.03173344
H 2 1 3 2.108382946286 109.26875763 122.69023961
H 3 2 1 2.102322281773 109.49190467 284.18234309
H 3 2 1 2.096672581007 110.12970634 167.26279246
H 4 3 2 2.111970367938 107.39351141 54.41737241
H 5 4 3 2.091984289896 115.02573663 182.33137224
H 6 5 4 2.086849354369 119.77352509 358.87464842
H 7 6 5 2.089421889099 116.16570961 359.90623831
H 8 7 6 2.083878437249 121.19353612 359.95118845
H 8 7 6 2.079217129747 121.66392114 179.94673347
H 9 4 3 2.108301242712 109.29867723 282.17024300
H 9 4 3 2.102147833411 109.87681763 167.48071828
H 10 1 2 2.085297974621 119.47960427 178.43958461
---------------------
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 ... 67670
Total number of primitive shell pairs ... 199111
Primitive shell pairs kept ... 99440
la=0 lb=0: 10246 shell pairs
la=1 lb=0: 16389 shell pairs
la=1 lb=1: 6675 shell pairs
la=2 lb=0: 9911 shell pairs
la=2 lb=1: 7995 shell pairs
la=2 lb=2: 2400 shell pairs
la=3 lb=0: 4623 shell pairs
la=3 lb=1: 3706 shell pairs
la=3 lb=2: 2186 shell pairs
la=3 lb=3: 547 shell pairs
la=4 lb=0: 1167 shell pairs
la=4 lb=1: 937 shell pairs
la=4 lb=2: 577 shell pairs
la=4 lb=3: 271 shell pairs
la=4 lb=4: 40 shell pairs
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
:Max Core in MB = 4096.00
MB in use = 89.16
MB left = 4006.84
MB needed = 32.19
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.7 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170528845765 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.452e-06
Time for diagonalization ... 0.148 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.102 sec
Total time needed ... 0.260 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 ... 109696
Total number of batches ... 1727
Average number of points per batch ... 63
Average number of grid points per atom ... 4571
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 6.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 190.9 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 .... 485.1705288458 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 73.982614980
EX = -55.183017043
EC = -2.410881154
EX+EC = -57.593898197
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 ( 1.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.8 sec
Maximum memory used throughout the entire GUESS-calculation: 160.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.8184700499139694 0.00e+00 6.57e-04 2.70e-02 1.45e-01 0.700 5.9
2 -388.9447907865931597 -1.26e-01 4.95e-04 1.63e-02 6.58e-02 0.700 6.2
***Turning on AO-DIIS***
3 -388.9898713900246889 -4.51e-02 2.10e-04 4.87e-03 2.18e-02 0.700 5.7
4 -389.0160630192180520 -2.62e-02 3.64e-04 7.80e-03 9.89e-03 0.000 5.5
5 -389.0750944377851397 -5.90e-02 9.50e-05 2.61e-03 6.82e-03 0.000 5.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.0757470211225950 -6.53e-04 3.57e-05 7.70e-04 1.60e-03 5.5
*** Restarting incremental Fock matrix formation ***
7 -389.0757966521090907 -4.96e-05 3.77e-05 9.43e-04 3.54e-04 5.4
8 -389.0757900575630970 6.59e-06 1.42e-05 6.80e-04 1.25e-03 4.8
9 -389.0758014319662266 -1.14e-05 1.60e-05 4.00e-04 4.03e-04 4.7
10 -389.0758002449117043 1.19e-06 4.90e-06 2.47e-04 1.98e-04 4.4
11 -389.0758035295969535 -3.28e-06 5.89e-06 1.42e-04 1.25e-04 4.3
12 -389.0758031126967467 4.17e-07 3.02e-06 9.13e-05 1.80e-04 4.5
13 -389.0758037179661528 -6.05e-07 1.55e-06 3.70e-05 1.40e-05 4.6
14 -389.0758037129650688 5.00e-09 7.47e-07 1.83e-05 3.22e-05 4.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.07580380724022 Eh -10587.29087 eV
Components:
Nuclear Repulsion : 485.17052884576498 Eh 13202.16127 eV
Electronic Energy : -874.24633265300520 Eh -23789.45214 eV
One Electron Energy: -1485.18707559326367 Eh -40413.99493 eV
Two Electron Energy: 610.94074294025847 Eh 16624.54279 eV
Virial components:
Potential Energy : -775.89067198313137 Eh -21113.05855 eV
Kinetic Energy : 386.81486817589121 Eh 10525.76768 eV
Virial Ratio : 2.00584500704952
DFT components:
N(Alpha) : 37.000035913923 electrons
N(Beta) : 37.000035913923 electrons
N(Total) : 74.000071827846 electrons
E(X) : -56.449017046618 Eh
E(C) : -2.407142985558 Eh
E(XC) : -58.856160032176 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.0011e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8316e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.4696e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6033e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.2229e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.9056e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.901056 -269.4214
1 2.0000 -9.894400 -269.2403
2 2.0000 -9.893497 -269.2158
3 2.0000 -9.893187 -269.2073
4 2.0000 -9.891517 -269.1619
5 2.0000 -9.890105 -269.1234
6 2.0000 -9.887661 -269.0569
7 2.0000 -9.885584 -269.0004
8 2.0000 -9.884903 -268.9819
9 2.0000 -9.883165 -268.9346
10 2.0000 -0.768911 -20.9231
11 2.0000 -0.729025 -19.8378
12 2.0000 -0.691064 -18.8048
13 2.0000 -0.673728 -18.3331
14 2.0000 -0.640830 -17.4379
15 2.0000 -0.566983 -15.4284
16 2.0000 -0.558230 -15.1902
17 2.0000 -0.511360 -13.9148
18 2.0000 -0.488054 -13.2806
19 2.0000 -0.461677 -12.5629
20 2.0000 -0.443114 -12.0578
21 2.0000 -0.416595 -11.3361
22 2.0000 -0.406601 -11.0642
23 2.0000 -0.381278 -10.3751
24 2.0000 -0.380527 -10.3547
25 2.0000 -0.365470 -9.9449
26 2.0000 -0.347336 -9.4515
27 2.0000 -0.341367 -9.2891
28 2.0000 -0.339109 -9.2276
29 2.0000 -0.333314 -9.0699
30 2.0000 -0.303833 -8.2677
31 2.0000 -0.294803 -8.0220
32 2.0000 -0.283635 -7.7181
33 2.0000 -0.279561 -7.6072
34 2.0000 -0.273067 -7.4305
35 2.0000 -0.215301 -5.8586
36 2.0000 -0.202020 -5.4972
37 0.0000 -0.063490 -1.7276
38 0.0000 -0.025908 -0.7050
39 0.0000 -0.011959 -0.3254
40 0.0000 -0.003853 -0.1048
41 0.0000 0.004603 0.1253
42 0.0000 0.006431 0.1750
43 0.0000 0.012156 0.3308
44 0.0000 0.016775 0.4565
45 0.0000 0.020648 0.5619
46 0.0000 0.036958 1.0057
47 0.0000 0.038772 1.0550
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.120912
1 C : -0.211166
2 C : -0.232978
3 C : 0.051077
4 C : -0.106687
5 C : -0.091600
6 C : -0.064789
7 C : -0.227220
8 C : -0.195563
9 C : -0.119162
10 H : 0.097426
11 H : 0.092170
12 H : 0.104375
13 H : 0.135577
14 H : 0.110721
15 H : 0.106767
16 H : 0.059745
17 H : 0.038700
18 H : 0.069706
19 H : 0.089548
20 H : 0.106009
21 H : 0.113728
22 H : 0.098836
23 H : 0.095691
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.159530 s : 3.159530
pz : 0.954842 p : 2.852457
px : 0.981318
py : 0.916297
dz2 : 0.016283 d : 0.100562
dxz : 0.008423
dyz : 0.018476
dx2y2 : 0.037462
dxy : 0.019918
f0 : 0.000550 f : 0.007886
f+1 : 0.000861
f-1 : 0.001500
f+2 : 0.000850
f-2 : 0.000989
f+3 : 0.001155
f-3 : 0.001982
g0 : 0.000038 g : 0.000477
g+1 : 0.000011
g-1 : 0.000023
g+2 : 0.000043
g-2 : 0.000051
g+3 : 0.000078
g-3 : 0.000039
g+4 : 0.000107
g-4 : 0.000088
1 C s : 3.263701 s : 3.263701
pz : 0.979411 p : 2.826487
px : 0.891524
py : 0.955553
dz2 : 0.032898 d : 0.113720
dxz : 0.017245
dyz : 0.011185
dx2y2 : 0.024138
dxy : 0.028255
f0 : 0.001011 f : 0.006808
f+1 : 0.000880
f-1 : 0.000593
f+2 : 0.001018
f-2 : 0.000713
f+3 : 0.001073
f-3 : 0.001520
g0 : 0.000103 g : 0.000450
g+1 : 0.000048
g-1 : 0.000049
g+2 : 0.000020
g-2 : 0.000016
g+3 : 0.000049
g-3 : 0.000022
g+4 : 0.000063
g-4 : 0.000080
2 C s : 3.269390 s : 3.269390
pz : 1.041501 p : 2.836728
px : 0.879406
py : 0.915821
dz2 : 0.027048 d : 0.119150
dxz : 0.019002
dyz : 0.020573
dx2y2 : 0.020048
dxy : 0.032480
f0 : 0.001118 f : 0.007266
f+1 : 0.000827
f-1 : 0.000568
f+2 : 0.000995
f-2 : 0.000824
f+3 : 0.001121
f-3 : 0.001814
g0 : 0.000070 g : 0.000444
g+1 : 0.000042
g-1 : 0.000069
g+2 : 0.000039
g-2 : 0.000021
g+3 : 0.000044
g-3 : 0.000023
g+4 : 0.000071
g-4 : 0.000066
3 C s : 3.100853 s : 3.100853
pz : 0.989721 p : 2.675623
px : 0.802161
py : 0.883740
dz2 : 0.038858 d : 0.162690
dxz : 0.025465
dyz : 0.028936
dx2y2 : 0.034539
dxy : 0.034893
f0 : 0.001159 f : 0.009289
f+1 : 0.001038
f-1 : 0.001126
f+2 : 0.001548
f-2 : 0.000733
f+3 : 0.001464
f-3 : 0.002221
g0 : 0.000059 g : 0.000469
g+1 : 0.000051
g-1 : 0.000066
g+2 : 0.000044
g-2 : 0.000031
g+3 : 0.000045
g-3 : 0.000026
g+4 : 0.000073
g-4 : 0.000073
4 C s : 3.192804 s : 3.192804
pz : 0.942925 p : 2.807120
px : 0.905529
py : 0.958667
dz2 : 0.012382 d : 0.098396
dxz : 0.024122
dyz : 0.007216
dx2y2 : 0.029173
dxy : 0.025504
f0 : 0.000770 f : 0.007904
f+1 : 0.001122
f-1 : 0.000819
f+2 : 0.001053
f-2 : 0.000640
f+3 : 0.001486
f-3 : 0.002013
g0 : 0.000031 g : 0.000462
g+1 : 0.000022
g-1 : 0.000012
g+2 : 0.000026
g-2 : 0.000054
g+3 : 0.000061
g-3 : 0.000036
g+4 : 0.000100
g-4 : 0.000121
5 C s : 3.183233 s : 3.183233
pz : 0.946858 p : 2.795031
px : 0.891367
py : 0.956806
dz2 : 0.010971 d : 0.104922
dxz : 0.025200
dyz : 0.007556
dx2y2 : 0.034394
dxy : 0.026800
f0 : 0.000855 f : 0.007922
f+1 : 0.001066
f-1 : 0.000836
f+2 : 0.000947
f-2 : 0.000592
f+3 : 0.001564
f-3 : 0.002062
g0 : 0.000027 g : 0.000492
g+1 : 0.000024
g-1 : 0.000014
g+2 : 0.000027
g-2 : 0.000055
g+3 : 0.000063
g-3 : 0.000045
g+4 : 0.000110
g-4 : 0.000126
6 C s : 3.168258 s : 3.168258
pz : 0.931268 p : 2.778908
px : 0.904218
py : 0.943422
dz2 : 0.011633 d : 0.109182
dxz : 0.026428
dyz : 0.008206
dx2y2 : 0.036177
dxy : 0.026738
f0 : 0.000840 f : 0.007947
f+1 : 0.001084
f-1 : 0.000826
f+2 : 0.000971
f-2 : 0.000611
f+3 : 0.001599
f-3 : 0.002016
g0 : 0.000028 g : 0.000493
g+1 : 0.000025
g-1 : 0.000014
g+2 : 0.000027
g-2 : 0.000056
g+3 : 0.000061
g-3 : 0.000047
g+4 : 0.000109
g-4 : 0.000127
7 C s : 3.227831 s : 3.227831
pz : 0.971705 p : 2.933056
px : 0.992697
py : 0.968654
dz2 : 0.006901 d : 0.060545
dxz : 0.007607
dyz : 0.006492
dx2y2 : 0.028387
dxy : 0.011158
f0 : 0.000536 f : 0.005360
f+1 : 0.000844
f-1 : 0.000813
f+2 : 0.000437
f-2 : 0.000549
f+3 : 0.001097
f-3 : 0.001085
g0 : 0.000022 g : 0.000428
g+1 : 0.000014
g-1 : 0.000013
g+2 : 0.000019
g-2 : 0.000050
g+3 : 0.000047
g-3 : 0.000044
g+4 : 0.000096
g-4 : 0.000123
8 C s : 3.256992 s : 3.256992
pz : 0.983967 p : 2.813197
px : 0.877714
py : 0.951517
dz2 : 0.035192 d : 0.117995
dxz : 0.023445
dyz : 0.007611
dx2y2 : 0.031724
dxy : 0.020023
f0 : 0.000991 f : 0.006933
f+1 : 0.000990
f-1 : 0.000686
f+2 : 0.001124
f-2 : 0.000640
f+3 : 0.001033
f-3 : 0.001469
g0 : 0.000059 g : 0.000445
g+1 : 0.000073
g-1 : 0.000045
g+2 : 0.000042
g-2 : 0.000027
g+3 : 0.000036
g-3 : 0.000034
g+4 : 0.000065
g-4 : 0.000067
9 C s : 3.166238 s : 3.166238
pz : 0.969273 p : 2.845221
px : 0.898022
py : 0.977926
dz2 : 0.010522 d : 0.099321
dxz : 0.020743
dyz : 0.011603
dx2y2 : 0.022139
dxy : 0.034313
f0 : 0.000852 f : 0.007906
f+1 : 0.000621
f-1 : 0.001182
f+2 : 0.001191
f-2 : 0.000810
f+3 : 0.001297
f-3 : 0.001951
g0 : 0.000027 g : 0.000477
g+1 : 0.000030
g-1 : 0.000022
g+2 : 0.000036
g-2 : 0.000043
g+3 : 0.000081
g-3 : 0.000042
g+4 : 0.000105
g-4 : 0.000090
10 H s : 0.856799 s : 0.856799
pz : 0.016627 p : 0.042066
px : 0.012688
py : 0.012750
dz2 : 0.000246 d : 0.003680
dxz : 0.001377
dyz : 0.000085
dx2y2 : 0.000519
dxy : 0.001452
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000001
f+3 : 0.000003
f-3 : 0.000010
11 H s : 0.862361 s : 0.862361
pz : 0.014625 p : 0.041240
px : 0.013934
py : 0.012680
dz2 : 0.000659 d : 0.004192
dxz : 0.000292
dyz : 0.001111
dx2y2 : 0.001082
dxy : 0.001049
f0 : 0.000002 f : 0.000038
f+1 : 0.000002
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000004
f+3 : 0.000004
f-3 : 0.000012
12 H s : 0.849485 s : 0.849485
pz : 0.012786 p : 0.041916
px : 0.013057
py : 0.016074
dz2 : 0.000539 d : 0.004186
dxz : 0.001688
dyz : 0.001775
dx2y2 : 0.000106
dxy : 0.000078
f0 : 0.000005 f : 0.000038
f+1 : 0.000014
f-1 : 0.000017
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.819377 s : 0.819377
pz : 0.010815 p : 0.040950
px : 0.015068
py : 0.015067
dz2 : 0.000708 d : 0.004061
dxz : 0.001539
dyz : 0.001313
dx2y2 : 0.000321
dxy : 0.000179
f0 : 0.000009 f : 0.000035
f+1 : 0.000012
f-1 : 0.000007
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000001
14 H s : 0.846639 s : 0.846639
pz : 0.011945 p : 0.038527
px : 0.014657
py : 0.011925
dz2 : 0.001172 d : 0.004076
dxz : 0.000588
dyz : 0.000451
dx2y2 : 0.001375
dxy : 0.000490
f0 : 0.000002 f : 0.000036
f+1 : 0.000007
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000004
f-3 : 0.000007
15 H s : 0.839816 s : 0.839816
pz : 0.018039 p : 0.049090
px : 0.016366
py : 0.014685
dz2 : 0.000807 d : 0.004290
dxz : 0.001474
dyz : 0.001346
dx2y2 : 0.000463
dxy : 0.000201
f0 : 0.000009 f : 0.000036
f+1 : 0.000011
f-1 : 0.000008
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000001
16 H s : 0.890063 s : 0.890063
pz : 0.016985 p : 0.046278
px : 0.013995
py : 0.015298
dz2 : 0.000297 d : 0.003883
dxz : 0.000187
dyz : 0.001297
dx2y2 : 0.000957
dxy : 0.001145
f0 : 0.000005 f : 0.000031
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000006
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000009
17 H s : 0.908736 s : 0.908736
pz : 0.016954 p : 0.048413
px : 0.015565
py : 0.015895
dz2 : 0.000311 d : 0.004121
dxz : 0.000254
dyz : 0.001270
dx2y2 : 0.001041
dxy : 0.001246
f0 : 0.000005 f : 0.000030
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000006
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000007
18 H s : 0.882268 s : 0.882268
pz : 0.016910 p : 0.044139
px : 0.012057
py : 0.015172
dz2 : 0.000303 d : 0.003860
dxz : 0.000198
dyz : 0.001278
dx2y2 : 0.000827
dxy : 0.001254
f0 : 0.000004 f : 0.000028
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000006
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000007
19 H s : 0.861615 s : 0.861615
pz : 0.018184 p : 0.045017
px : 0.012130
py : 0.014703
dz2 : 0.000333 d : 0.003791
dxz : 0.000101
dyz : 0.001334
dx2y2 : 0.000771
dxy : 0.001252
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000006
f-3 : 0.000006
20 H s : 0.845882 s : 0.845882
pz : 0.018965 p : 0.044312
px : 0.013997
py : 0.011349
dz2 : 0.000341 d : 0.003768
dxz : 0.001348
dyz : 0.000079
dx2y2 : 0.000734
dxy : 0.001266
f0 : 0.000005 f : 0.000029
f+1 : 0.000004
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000002
f+3 : 0.000005
f-3 : 0.000006
21 H s : 0.837630 s : 0.837630
pz : 0.014236 p : 0.044312
px : 0.014490
py : 0.015587
dz2 : 0.000847 d : 0.004293
dxz : 0.001268
dyz : 0.001661
dx2y2 : 0.000366
dxy : 0.000150
f0 : 0.000008 f : 0.000037
f+1 : 0.000008
f-1 : 0.000014
f+2 : 0.000005
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
22 H s : 0.856718 s : 0.856718
pz : 0.013998 p : 0.040254
px : 0.014381
py : 0.011874
dz2 : 0.000491 d : 0.004154
dxz : 0.000135
dyz : 0.001410
dx2y2 : 0.000682
dxy : 0.001435
f0 : 0.000003 f : 0.000038
f+1 : 0.000001
f-1 : 0.000008
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000009
f-3 : 0.000007
23 H s : 0.857916 s : 0.857916
pz : 0.016421 p : 0.042661
px : 0.012071
py : 0.014169
dz2 : 0.000681 d : 0.003704
dxz : 0.000429
dyz : 0.000710
dx2y2 : 0.001344
dxy : 0.000540
f0 : 0.000001 f : 0.000029
f+1 : 0.000004
f-1 : 0.000007
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000006
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.095367
1 C : 0.128829
2 C : 0.148017
3 C : -0.034972
4 C : 0.122196
5 C : 0.067864
6 C : 0.045864
7 C : 0.252887
8 C : 0.135762
9 C : 0.097906
10 H : -0.089807
11 H : -0.064957
12 H : -0.063153
13 H : -0.054802
14 H : -0.061994
15 H : -0.045490
16 H : -0.079144
17 H : -0.084251
18 H : -0.083911
19 H : -0.111301
20 H : -0.113843
21 H : -0.057047
22 H : -0.060148
23 H : -0.089873
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.605318 s : 2.605318
pz : 0.823081 p : 2.726773
px : 0.951573
py : 0.952119
dz2 : 0.077667 d : 0.522173
dxz : 0.043272
dyz : 0.097012
dx2y2 : 0.179953
dxy : 0.124270
f0 : 0.002484 f : 0.047897
f+1 : 0.004837
f-1 : 0.005155
f+2 : 0.006163
f-2 : 0.007359
f+3 : 0.008083
f-3 : 0.013817
g0 : 0.000408 g : 0.002471
g+1 : 0.000177
g-1 : 0.000156
g+2 : 0.000199
g-2 : 0.000247
g+3 : 0.000298
g-3 : 0.000394
g+4 : 0.000394
g-4 : 0.000199
1 C s : 2.540732 s : 2.540732
pz : 0.921489 p : 2.727371
px : 0.889906
py : 0.915976
dz2 : 0.137508 d : 0.548733
dxz : 0.089456
dyz : 0.057256
dx2y2 : 0.128574
dxy : 0.135940
f0 : 0.006972 f : 0.052878
f+1 : 0.006856
f-1 : 0.004353
f+2 : 0.008334
f-2 : 0.007207
f+3 : 0.008410
f-3 : 0.010746
g0 : 0.000187 g : 0.001456
g+1 : 0.000060
g-1 : 0.000041
g+2 : 0.000167
g-2 : 0.000175
g+3 : 0.000169
g-3 : 0.000197
g+4 : 0.000146
g-4 : 0.000314
2 C s : 2.532341 s : 2.532341
pz : 0.927079 p : 2.715661
px : 0.894458
py : 0.894123
dz2 : 0.108205 d : 0.550126
dxz : 0.085711
dyz : 0.096541
dx2y2 : 0.118074
dxy : 0.141595
f0 : 0.006701 f : 0.052451
f+1 : 0.005971
f-1 : 0.004877
f+2 : 0.007726
f-2 : 0.006713
f+3 : 0.008344
f-3 : 0.012119
g0 : 0.000112 g : 0.001405
g+1 : 0.000058
g-1 : 0.000155
g+2 : 0.000186
g-2 : 0.000076
g+3 : 0.000165
g-3 : 0.000120
g+4 : 0.000303
g-4 : 0.000230
3 C s : 2.538651 s : 2.538651
pz : 0.913534 p : 2.724784
px : 0.912581
py : 0.898668
dz2 : 0.149313 d : 0.701089
dxz : 0.104708
dyz : 0.116698
dx2y2 : 0.174435
dxy : 0.155935
f0 : 0.008016 f : 0.068382
f+1 : 0.007639
f-1 : 0.008076
f+2 : 0.010811
f-2 : 0.007772
f+3 : 0.011003
f-3 : 0.015065
g0 : 0.000115 g : 0.002066
g+1 : 0.000195
g-1 : 0.000231
g+2 : 0.000175
g-2 : 0.000195
g+3 : 0.000259
g-3 : 0.000200
g+4 : 0.000356
g-4 : 0.000339
4 C s : 2.601407 s : 2.601407
pz : 0.782346 p : 2.702337
px : 0.954372
py : 0.965618
dz2 : 0.055910 d : 0.523790
dxz : 0.105910
dyz : 0.038303
dx2y2 : 0.178290
dxy : 0.145377
f0 : 0.002938 f : 0.047796
f+1 : 0.004887
f-1 : 0.003078
f+2 : 0.006792
f-2 : 0.005508
f+3 : 0.010681
f-3 : 0.013912
g0 : 0.000336 g : 0.002473
g+1 : 0.000226
g-1 : 0.000139
g+2 : 0.000221
g-2 : 0.000295
g+3 : 0.000273
g-3 : 0.000230
g+4 : 0.000220
g-4 : 0.000532
5 C s : 2.602409 s : 2.602409
pz : 0.810605 p : 2.748255
px : 0.973243
py : 0.964407
dz2 : 0.053875 d : 0.529524
dxz : 0.099145
dyz : 0.039134
dx2y2 : 0.186062
dxy : 0.151308
f0 : 0.002879 f : 0.049422
f+1 : 0.004335
f-1 : 0.003175
f+2 : 0.006701
f-2 : 0.005854
f+3 : 0.011524
f-3 : 0.014955
g0 : 0.000324 g : 0.002525
g+1 : 0.000241
g-1 : 0.000156
g+2 : 0.000215
g-2 : 0.000293
g+3 : 0.000266
g-3 : 0.000245
g+4 : 0.000262
g-4 : 0.000521
6 C s : 2.615090 s : 2.615090
pz : 0.799836 p : 2.743011
px : 0.974597
py : 0.968579
dz2 : 0.054738 d : 0.544889
dxz : 0.106733
dyz : 0.038128
dx2y2 : 0.193759
dxy : 0.151531
f0 : 0.002763 f : 0.048621
f+1 : 0.004239
f-1 : 0.003167
f+2 : 0.006758
f-2 : 0.005845
f+3 : 0.011844
f-3 : 0.014005
g0 : 0.000337 g : 0.002525
g+1 : 0.000245
g-1 : 0.000154
g+2 : 0.000217
g-2 : 0.000294
g+3 : 0.000279
g-3 : 0.000229
g+4 : 0.000256
g-4 : 0.000515
7 C s : 2.626355 s : 2.626355
pz : 0.810048 p : 2.754444
px : 0.975739
py : 0.968657
dz2 : 0.029968 d : 0.334017
dxz : 0.034320
dyz : 0.033661
dx2y2 : 0.159959
dxy : 0.076109
f0 : 0.001545 f : 0.030578
f+1 : 0.002663
f-1 : 0.002574
f+2 : 0.002816
f-2 : 0.005174
f+3 : 0.007687
f-3 : 0.008118
g0 : 0.000264 g : 0.001719
g+1 : 0.000138
g-1 : 0.000133
g+2 : 0.000102
g-2 : 0.000242
g+3 : 0.000184
g-3 : 0.000210
g+4 : 0.000088
g-4 : 0.000359
8 C s : 2.538982 s : 2.538982
pz : 0.909805 p : 2.722678
px : 0.903685
py : 0.909187
dz2 : 0.135455 d : 0.548453
dxz : 0.108770
dyz : 0.048764
dx2y2 : 0.151907
dxy : 0.103557
f0 : 0.007120 f : 0.052674
f+1 : 0.007549
f-1 : 0.004792
f+2 : 0.008219
f-2 : 0.006535
f+3 : 0.007780
f-3 : 0.010679
g0 : 0.000063 g : 0.001450
g+1 : 0.000239
g-1 : 0.000100
g+2 : 0.000087
g-2 : 0.000163
g+3 : 0.000180
g-3 : 0.000180
g+4 : 0.000189
g-4 : 0.000248
9 C s : 2.604859 s : 2.604859
pz : 0.830087 p : 2.726694
px : 0.931570
py : 0.965037
dz2 : 0.051346 d : 0.520231
dxz : 0.100602
dyz : 0.060388
dx2y2 : 0.131697
dxy : 0.176198
f0 : 0.004199 f : 0.047835
f+1 : 0.003358
f-1 : 0.003438
f+2 : 0.009176
f-2 : 0.004918
f+3 : 0.008697
f-3 : 0.014050
g0 : 0.000357 g : 0.002474
g+1 : 0.000284
g-1 : 0.000141
g+2 : 0.000197
g-2 : 0.000148
g+3 : 0.000295
g-3 : 0.000359
g+4 : 0.000465
g-4 : 0.000228
10 H s : 0.798798 s : 0.798798
pz : 0.063505 p : 0.230422
px : 0.111976
py : 0.054942
dz2 : 0.004630 d : 0.058959
dxz : 0.019068
dyz : 0.000542
dx2y2 : 0.013705
dxy : 0.021013
f0 : 0.000203 f : 0.001627
f+1 : 0.000172
f-1 : 0.000038
f+2 : 0.000328
f-2 : 0.000033
f+3 : 0.000318
f-3 : 0.000536
11 H s : 0.770302 s : 0.770302
pz : 0.068385 p : 0.231087
px : 0.063842
py : 0.098861
dz2 : 0.009533 d : 0.061919
dxz : 0.003731
dyz : 0.015795
dx2y2 : 0.016869
dxy : 0.015992
f0 : 0.000107 f : 0.001649
f+1 : 0.000082
f-1 : 0.000360
f+2 : 0.000175
f-2 : 0.000180
f+3 : 0.000271
f-3 : 0.000474
12 H s : 0.766146 s : 0.766146
pz : 0.113148 p : 0.233735
px : 0.056966
py : 0.063621
dz2 : 0.016494 d : 0.061645
dxz : 0.021499
dyz : 0.022900
dx2y2 : 0.000524
dxy : 0.000229
f0 : 0.000420 f : 0.001627
f+1 : 0.000567
f-1 : 0.000609
f+2 : 0.000024
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000000
13 H s : 0.761452 s : 0.761452
pz : 0.111269 p : 0.229372
px : 0.057163
py : 0.060939
dz2 : 0.017604 d : 0.062322
dxz : 0.020538
dyz : 0.020166
dx2y2 : 0.002609
dxy : 0.001405
f0 : 0.000466 f : 0.001657
f+1 : 0.000489
f-1 : 0.000451
f+2 : 0.000148
f-2 : 0.000090
f+3 : 0.000003
f-3 : 0.000009
14 H s : 0.767846 s : 0.767846
pz : 0.077093 p : 0.230420
px : 0.076315
py : 0.077012
dz2 : 0.015574 d : 0.062066
dxz : 0.009113
dyz : 0.009580
dx2y2 : 0.017125
dxy : 0.010675
f0 : 0.000135 f : 0.001661
f+1 : 0.000250
f-1 : 0.000265
f+2 : 0.000262
f-2 : 0.000231
f+3 : 0.000221
f-3 : 0.000297
15 H s : 0.748785 s : 0.748785
pz : 0.109684 p : 0.230715
px : 0.059712
py : 0.061318
dz2 : 0.019247 d : 0.064307
dxz : 0.019714
dyz : 0.019462
dx2y2 : 0.004116
dxy : 0.001768
f0 : 0.000525 f : 0.001683
f+1 : 0.000432
f-1 : 0.000420
f+2 : 0.000188
f-2 : 0.000099
f+3 : 0.000005
f-3 : 0.000013
16 H s : 0.787075 s : 0.787075
pz : 0.062533 p : 0.230666
px : 0.058779
py : 0.109354
dz2 : 0.005204 d : 0.059779
dxz : 0.002102
dyz : 0.016890
dx2y2 : 0.016951
dxy : 0.018632
f0 : 0.000174 f : 0.001624
f+1 : 0.000053
f-1 : 0.000185
f+2 : 0.000230
f-2 : 0.000130
f+3 : 0.000365
f-3 : 0.000486
17 H s : 0.783961 s : 0.783961
pz : 0.064940 p : 0.238426
px : 0.062904
py : 0.110582
dz2 : 0.005337 d : 0.060236
dxz : 0.002085
dyz : 0.017311
dx2y2 : 0.016382
dxy : 0.019121
f0 : 0.000171 f : 0.001628
f+1 : 0.000049
f-1 : 0.000198
f+2 : 0.000246
f-2 : 0.000118
f+3 : 0.000386
f-3 : 0.000459
18 H s : 0.794753 s : 0.794753
pz : 0.060445 p : 0.228407
px : 0.057069
py : 0.110894
dz2 : 0.005294 d : 0.059143
dxz : 0.001854
dyz : 0.016812
dx2y2 : 0.015838
dxy : 0.019345
f0 : 0.000166 f : 0.001608
f+1 : 0.000049
f-1 : 0.000196
f+2 : 0.000239
f-2 : 0.000113
f+3 : 0.000392
f-3 : 0.000453
19 H s : 0.812314 s : 0.812314
pz : 0.067678 p : 0.239221
px : 0.062769
py : 0.108774
dz2 : 0.005069 d : 0.058174
dxz : 0.001581
dyz : 0.017663
dx2y2 : 0.015412
dxy : 0.018449
f0 : 0.000170 f : 0.001591
f+1 : 0.000040
f-1 : 0.000207
f+2 : 0.000272
f-2 : 0.000093
f+3 : 0.000393
f-3 : 0.000417
20 H s : 0.814848 s : 0.814848
pz : 0.069901 p : 0.239385
px : 0.107553
py : 0.061931
dz2 : 0.005150 d : 0.058009
dxz : 0.017876
dyz : 0.001379
dx2y2 : 0.014779
dxy : 0.018825
f0 : 0.000170 f : 0.001601
f+1 : 0.000216
f-1 : 0.000038
f+2 : 0.000283
f-2 : 0.000085
f+3 : 0.000396
f-3 : 0.000413
21 H s : 0.760620 s : 0.760620
pz : 0.107667 p : 0.232835
px : 0.064499
py : 0.060670
dz2 : 0.018337 d : 0.061961
dxz : 0.018277
dyz : 0.020445
dx2y2 : 0.003435
dxy : 0.001466
f0 : 0.000490 f : 0.001630
f+1 : 0.000397
f-1 : 0.000476
f+2 : 0.000167
f-2 : 0.000087
f+3 : 0.000009
f-3 : 0.000002
22 H s : 0.767073 s : 0.767073
pz : 0.065836 p : 0.229579
px : 0.059304
py : 0.104439
dz2 : 0.007903 d : 0.061849
dxz : 0.001402
dyz : 0.018991
dx2y2 : 0.014208
dxy : 0.019344
f0 : 0.000134 f : 0.001648
f+1 : 0.000034
f-1 : 0.000342
f+2 : 0.000286
f-2 : 0.000082
f+3 : 0.000407
f-3 : 0.000363
23 H s : 0.798345 s : 0.798345
pz : 0.071020 p : 0.230849
px : 0.076034
py : 0.083795
dz2 : 0.008550 d : 0.059050
dxz : 0.008034
dyz : 0.010994
dx2y2 : 0.019153
dxy : 0.012320
f0 : 0.000091 f : 0.001629
f+1 : 0.000170
f-1 : 0.000239
f+2 : 0.000170
f-2 : 0.000266
f+3 : 0.000299
f-3 : 0.000394
*****************************
* 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 6.1209 6.0000 -0.1209 3.9467 3.9467 -0.0000
1 C 6.2112 6.0000 -0.2112 3.9404 3.9404 -0.0000
2 C 6.2330 6.0000 -0.2330 3.8250 3.8250 -0.0000
3 C 5.9489 6.0000 0.0511 3.6920 3.6920 -0.0000
4 C 6.1067 6.0000 -0.1067 3.9393 3.9393 -0.0000
5 C 6.0916 6.0000 -0.0916 3.9793 3.9793 -0.0000
6 C 6.0648 6.0000 -0.0648 3.9575 3.9575 -0.0000
7 C 6.2272 6.0000 -0.2272 3.9098 3.9098 -0.0000
8 C 6.1956 6.0000 -0.1956 3.9103 3.9103 0.0000
9 C 6.1192 6.0000 -0.1192 3.9422 3.9422 -0.0000
10 H 0.9026 1.0000 0.0974 1.0197 1.0197 -0.0000
11 H 0.9078 1.0000 0.0922 1.0111 1.0111 -0.0000
12 H 0.8956 1.0000 0.1044 1.0042 1.0042 -0.0000
13 H 0.8644 1.0000 0.1356 1.0165 1.0165 0.0000
14 H 0.8893 1.0000 0.1107 0.9994 0.9994 -0.0000
15 H 0.8932 1.0000 0.1068 1.0501 1.0501 -0.0000
16 H 0.9403 1.0000 0.0597 1.0532 1.0532 -0.0000
17 H 0.9613 1.0000 0.0387 1.0709 1.0709 -0.0000
18 H 0.9303 1.0000 0.0697 1.0468 1.0468 -0.0000
19 H 0.9105 1.0000 0.0895 1.0407 1.0407 -0.0000
20 H 0.8940 1.0000 0.1060 1.0229 1.0229 -0.0000
21 H 0.8863 1.0000 0.1137 1.0165 1.0165 0.0000
22 H 0.9012 1.0000 0.0988 1.0047 1.0047 0.0000
23 H 0.9043 1.0000 0.0957 1.0198 1.0198 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0041 B( 0-C , 9-C ) : 1.8634 B( 0-C , 10-H ) : 0.9798
B( 1-C , 2-C ) : 0.9356 B( 1-C , 11-H ) : 0.9736 B( 1-C , 12-H ) : 0.9710
B( 2-C , 3-C ) : 0.8946 B( 2-C , 13-H ) : 0.9673 B( 2-C , 14-H ) : 0.9755
B( 3-C , 4-C ) : 0.9851 B( 3-C , 8-C ) : 0.8876 B( 3-C , 15-H ) : 0.9522
B( 4-C , 5-C ) : 1.7397 B( 4-C , 7-C ) : 0.1142 B( 4-C , 16-H ) : 0.9984
B( 5-C , 6-C ) : 1.1334 B( 5-C , 17-H ) : 1.0024 B( 6-C , 7-C ) : 1.7500
B( 6-C , 18-H ) : 0.9924 B( 7-C , 19-H ) : 0.9956 B( 7-C , 20-H ) : 0.9846
B( 8-C , 9-C ) : 1.0067 B( 8-C , 21-H ) : 0.9702 B( 8-C , 22-H ) : 0.9633
B( 9-C , 23-H ) : 0.9803
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 16 sec
Total time .... 76.714 sec
Sum of individual times .... 72.918 sec ( 95.1%)
SCF preparation .... 0.705 sec ( 0.9%)
Fock matrix formation .... 64.365 sec ( 83.9%)
Startup .... 0.254 sec ( 0.4% of F)
Split-RI-J .... 54.444 sec ( 84.6% of F)
XC integration .... 12.358 sec ( 19.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.525 sec ( 12.3% of XC)
Density eval. .... 3.937 sec ( 31.9% of XC)
XC-Functional eval. .... 0.053 sec ( 0.4% of XC)
XC-Potential eval. .... 5.484 sec ( 44.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.818 sec ( 1.1%)
Total Energy calculation .... 0.326 sec ( 0.4%)
Population analysis .... 0.291 sec ( 0.4%)
Orbital Transformation .... 0.820 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.291 sec ( 4.3%)
SOSCF solution .... 2.301 sec ( 3.0%)
Finished LeanSCF after 76.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 206.0 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 ... ( 0.0143, -0.1014, 0.0356)
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 ( 4.6 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 3.8 sec)
Property integrals calculated in 8.7 sec
Maximum memory used throughout the entire PROPINT-calculation: 215.2 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.075803807240
------------------------- --------------------
************************************************************
* 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 ... 0.014284 -0.101440 0.035582
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... YES ( 36 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 36
Total number of triplet perturbations ... 84
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 36
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.8900e-17 ( 2.1 sec 36/ 36 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 ... 84
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 7.0293e-01 ( 28.8 sec 0/ 84 done)
ITERATION 1: ||err||_max = 9.3729e-02 ( 28.2 sec 0/ 84 done)
ITERATION 2: ||err||_max = 2.9467e-02 ( 28.5 sec 0/ 84 done)
ITERATION 3: ||err||_max = 4.1648e-03 ( 28.8 sec 3/ 84 done)
ITERATION 4: ||err||_max = 7.2898e-04 ( 27.8 sec 59/ 84 done)
ITERATION 5: ||err||_max = 9.8557e-05 ( 8.7 sec 84/ 84 done)
CP-SCF equations solved in 150.8 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2893.3 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 ... 0.014284 -0.101440 0.035582
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, 64 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 : -389.0758038072402201 Eh
Basis : AO
X Y Z
Electronic contribution: -0.018257899 -1.341826701 -0.149298073
Nuclear contribution : -0.185788083 1.319395089 0.045837055
-----------------------------------------
Total Dipole Moment : -0.204045982 -0.022431612 -0.103461018
-----------------------------------------
Magnitude (a.u.) : 0.229874144
Magnitude (Debye) : 0.584293640
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.122115 0.019198 0.017360
Rotational constants in MHz : 3660.927870 575.549502 520.450140
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.216618 0.016442 0.075157
x,y,z [Debye]: -0.550599 0.041792 0.191033
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 64
----
Number of nuclear pairs to calculate DSO terms: 64
Number of nuclear pairs to calculate PSO terms: 64
Number of nuclear pairs to calculate FC terms: 64
Number of nuclear pairs to calculate SD terms: 64
Number of nuclear pairs to calculate SD/FC terms: 64
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 sec)
Processing PSO nuclear pairs ... done ( 1.5 sec)
Processing SD/FC nuclear pairs ... done ( 3.0 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5063
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6073 -0.0270 0.1577
6.9388 1.2103 -0.2519
0.2998 0.5378 -1.2888
Paramagnetic contribution to J (Hz):
0.7208 0.6333 -0.1886
-6.2915 -0.8254 0.1473
-0.3753 -0.6132 0.8694
Fermi-contact contribution to J (Hz):
5.5327 0.0000 0.0000
0.0000 5.5327 0.0000
0.0000 0.0000 5.5327
Spin-dipolar contribution to J (Hz):
0.1886 -0.0856 -0.0845
0.0822 0.2271 0.0259
0.0083 -0.0557 0.0104
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3514 0.2766 0.2834
0.2766 -0.3995 0.2822
0.2834 0.2822 0.0481
Total spin-spin coupling tensor J (Hz):
6.1862 0.7974 0.1680
1.0061 5.7452 0.2034
0.2162 0.1510 5.1719
Diagonalized JT*J matrix:
J[10,11](DSO) -2.641 -1.438 3.394 iso= -0.229
J[10,11](PSO) 2.348 1.044 -2.627 iso= 0.255
J[10,11](FC) 5.533 5.533 5.533 iso= 5.533
J[10,11](SD) 0.203 0.037 0.186 iso= 0.142
J[10,11](SD/FC) -0.410 -0.037 0.447 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 5.033 5.138 6.932 iso= 5.701
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6606
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0158 0.2018 -0.4611
2.5459 -1.9774 -0.2341
-6.2086 -1.3873 -0.4521
Paramagnetic contribution to J (Hz):
0.2170 0.0792 -0.0209
-2.1970 1.8148 -0.0267
5.7537 1.0978 0.4272
Fermi-contact contribution to J (Hz):
2.1781 0.0000 0.0000
0.0000 2.1781 0.0000
0.0000 0.0000 2.1781
Spin-dipolar contribution to J (Hz):
0.0547 0.0112 0.1310
0.0801 0.0026 -0.0883
-0.0852 -0.0319 0.0580
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5367 -0.2956 -0.1427
-0.2956 -0.5194 0.4711
-0.1427 0.4711 -0.0173
Total spin-spin coupling tensor J (Hz):
3.0024 -0.0033 -0.4937
0.1333 1.4986 0.1221
-0.6828 0.1497 2.1939
Diagonalized JT*J matrix:
J[10,12](DSO) -1.949 -3.006 2.541 iso= -0.805
J[10,12](PSO) 1.845 2.612 -1.999 iso= 0.820
J[10,12](FC) 2.178 2.178 2.178 iso= 2.178
J[10,12](SD) 0.032 0.049 0.035 iso= 0.038
J[10,12](SD/FC) -0.659 0.103 0.556 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 1.448 1.936 3.311 iso= 2.232
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8471
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6085 0.1750 0.2244
2.0479 -2.2789 0.2771
2.6713 0.5400 -1.9532
Paramagnetic contribution to J (Hz):
-0.4437 -0.1312 -0.1364
-1.9223 2.1639 -0.2271
-2.6039 -0.5111 1.8190
Fermi-contact contribution to J (Hz):
-0.5000 0.0000 0.0000
0.0000 -0.5000 0.0000
0.0000 0.0000 -0.5000
Spin-dipolar contribution to J (Hz):
-0.0458 -0.0298 -0.0211
-0.0037 -0.0439 0.0111
-0.0062 0.0324 -0.0094
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1302 -0.1211 -0.0780
-0.1211 0.1822 -0.0876
-0.0780 -0.0876 -0.0520
Total spin-spin coupling tensor J (Hz):
-0.5112 -0.1071 -0.0111
0.0007 -0.4767 -0.0265
-0.0168 -0.0263 -0.6955
Diagonalized JT*J matrix:
J[10,13](DSO) -2.188 0.026 -1.462 iso= -1.208
J[10,13](PSO) 2.101 0.076 1.362 iso= 1.180
J[10,13](FC) -0.500 -0.500 -0.500 iso= -0.500
J[10,13](SD) -0.031 -0.061 -0.008 iso= -0.033
J[10,13](SD/FC) 0.181 -0.087 -0.094 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.438 -0.545 -0.701 iso= -0.561
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3880
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2942 0.4823 -0.1382
2.2740 -2.5043 0.0019
-1.1734 -0.1363 -2.6312
Paramagnetic contribution to J (Hz):
-0.1101 -0.3837 0.1023
-2.1472 2.4393 -0.0019
1.1252 0.1356 2.5468
Fermi-contact contribution to J (Hz):
1.0806 0.0000 0.0000
0.0000 1.0806 0.0000
0.0000 0.0000 1.0806
Spin-dipolar contribution to J (Hz):
-0.0131 -0.0256 0.0136
0.0116 -0.0004 0.0019
-0.0164 0.0146 0.0104
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3195 -0.1301 0.0103
-0.1301 0.0993 0.1120
0.0103 0.1120 0.2202
Total spin-spin coupling tensor J (Hz):
0.9321 -0.0571 -0.0120
0.0083 1.1144 0.1139
-0.0543 0.1259 1.2268
Diagonalized JT*J matrix:
J[10,14](DSO) 0.317 -2.496 -2.662 iso= -1.614
J[10,14](PSO) -0.129 2.424 2.581 iso= 1.625
J[10,14](FC) 1.081 1.081 1.081 iso= 1.081
J[10,14](SD) -0.014 -0.005 0.015 iso= -0.001
J[10,14](SD/FC) -0.327 0.034 0.293 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.928 1.038 1.307 iso= 1.091
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0321
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6118 -0.3280 -0.0123
-1.2888 -1.9320 0.1908
-2.7607 0.5199 -1.6860
Paramagnetic contribution to J (Hz):
-0.4935 0.2678 -0.0101
1.2282 1.8052 -0.1644
2.6742 -0.4932 1.5865
Fermi-contact contribution to J (Hz):
0.2290 0.0000 0.0000
0.0000 0.2290 0.0000
0.0000 0.0000 0.2290
Spin-dipolar contribution to J (Hz):
-0.0377 0.0391 -0.0006
-0.0395 -0.0124 0.0338
0.0172 -0.0019 -0.0110
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0686 0.0609 0.0354
0.0609 0.0259 -0.0350
0.0354 -0.0350 0.0428
Total spin-spin coupling tensor J (Hz):
0.2409 0.0398 0.0124
-0.0393 0.1156 0.0251
-0.0340 -0.0102 0.1612
Diagonalized JT*J matrix:
J[10,15](DSO) -1.862 -1.775 0.631 iso= -1.002
J[10,15](PSO) 1.744 1.676 -0.522 iso= 0.966
J[10,15](FC) 0.229 0.229 0.229 iso= 0.229
J[10,15](SD) -0.018 -0.004 -0.039 iso= -0.020
J[10,15](SD/FC) 0.023 0.036 -0.059 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) 0.116 0.161 0.241 iso= 0.173
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0998
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1627 -0.7932 0.5603
-1.2076 -2.4586 -0.0793
2.9650 -0.8630 -1.8599
Paramagnetic contribution to J (Hz):
0.2304 0.7404 -0.4987
1.0769 2.3936 0.0183
-2.8466 0.8205 1.8026
Fermi-contact contribution to J (Hz):
-3.2785 0.0000 0.0000
0.0000 -3.2785 0.0000
0.0000 0.0000 -3.2785
Spin-dipolar contribution to J (Hz):
0.0392 0.0250 0.0102
-0.0014 0.0479 0.0057
0.0194 -0.0309 -0.0075
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.8131 0.2197 -0.1873
0.2197 0.7557 -0.4340
-0.1873 -0.4340 0.0574
Total spin-spin coupling tensor J (Hz):
-3.9846 0.1919 -0.1156
0.0874 -2.5399 -0.4892
-0.0496 -0.5074 -3.2858
Diagonalized JT*J matrix:
J[10,21](DSO) -2.289 -2.416 0.223 iso= -1.494
J[10,21](PSO) 2.242 2.314 -0.129 iso= 1.476
J[10,21](FC) -3.278 -3.278 -3.278 iso= -3.278
J[10,21](SD) 0.048 -0.007 0.039 iso= 0.027
J[10,21](SD/FC) 1.002 -0.147 -0.855 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,21](Total) -2.275 -3.535 -4.000 iso= -3.270
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2037
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6179 -0.8243 0.3252
-3.3061 -1.3827 -0.3947
0.0463 0.1601 -2.5825
Paramagnetic contribution to J (Hz):
0.6869 0.6821 -0.3267
3.1438 1.3783 0.3756
0.0010 -0.1877 2.4919
Fermi-contact contribution to J (Hz):
-1.6443 0.0000 0.0000
0.0000 -1.6443 0.0000
0.0000 0.0000 -1.6443
Spin-dipolar contribution to J (Hz):
0.0424 -0.0105 -0.0173
0.0122 -0.0035 -0.0170
-0.0270 -0.0099 0.0024
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5169 0.1885 -0.0886
0.1885 0.3979 -0.1753
-0.0886 -0.1753 0.1189
Total spin-spin coupling tensor J (Hz):
-2.0498 0.0358 -0.1074
0.0384 -1.2543 -0.2113
-0.0683 -0.2128 -1.6136
Diagonalized JT*J matrix:
J[10,22](DSO) -1.821 -2.116 -0.646 iso= -1.528
J[10,22](PSO) 1.795 2.046 0.716 iso= 1.519
J[10,22](FC) -1.644 -1.644 -1.644 iso= -1.644
J[10,22](SD) 0.010 -0.001 0.032 iso= 0.014
J[10,22](SD/FC) 0.510 0.015 -0.525 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,22](Total) -1.150 -1.700 -2.067 iso= -1.639
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4331
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6085 0.9693 -0.4746
-5.7664 2.0565 -1.6804
2.8777 -1.6746 -0.4171
Paramagnetic contribution to J (Hz):
1.7211 -1.8596 0.9273
5.3243 -1.6528 1.2374
-2.6661 1.2243 0.1531
Fermi-contact contribution to J (Hz):
10.4300 0.0000 0.0000
0.0000 10.4300 0.0000
0.0000 0.0000 10.4300
Spin-dipolar contribution to J (Hz):
0.0203 0.3323 -0.1554
-0.4498 0.0935 -0.1185
0.2069 -0.1297 -0.1155
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1412 0.1861 -0.0762
0.1861 -0.2186 0.1402
-0.0762 0.1402 0.0774
Total spin-spin coupling tensor J (Hz):
9.7041 -0.3719 0.2211
-0.7058 10.7085 -0.4213
0.3424 -0.4398 10.1279
Diagonalized JT*J matrix:
J[10,23](DSO) -3.697 -1.263 3.991 iso= -0.323
J[10,23](PSO) 2.506 0.775 -3.060 iso= 0.074
J[10,23](FC) 10.430 10.430 10.430 iso= 10.430
J[10,23](SD) -0.006 -0.172 0.177 iso= -0.001
J[10,23](SD/FC) 0.222 0.129 -0.351 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) 9.455 9.899 11.187 iso= 10.180
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7645
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2261 -0.4198 -0.5923
-0.9280 -2.8954 2.2604
-5.0722 12.2940 2.8930
Paramagnetic contribution to J (Hz):
4.1108 -0.2265 0.2199
0.2501 3.1838 -1.0481
4.4143 -10.4647 -1.2154
Fermi-contact contribution to J (Hz):
-19.4166 0.0000 0.0000
0.0000 -19.4166 0.0000
0.0000 0.0000 -19.4166
Spin-dipolar contribution to J (Hz):
-0.0921 -0.3942 0.2470
-0.4396 0.6410 -0.4607
-0.0838 0.3389 0.7641
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.0839 2.3477 -0.4268
2.3477 -1.2688 0.4949
-0.4268 0.4949 -1.8156
Total spin-spin coupling tensor J (Hz):
-17.5400 1.3072 -0.5522
1.2302 -19.7559 1.2465
-1.1684 2.6631 -18.7906
Diagonalized JT*J matrix:
J[11,12](DSO) -5.221 8.231 -8.238 iso= -1.743
J[11,12](PSO) 3.883 -5.461 7.657 iso= 2.026
J[11,12](FC) -19.417 -19.417 -19.417 iso= -19.417
J[11,12](SD) -0.272 0.694 0.892 iso= 0.438
J[11,12](SD/FC) 4.065 -1.341 -2.724 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -16.962 -17.294 -21.830 iso= -18.696
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4356
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.8597 -3.3802 0.1241
0.5314 -1.2212 0.1341
4.6477 -4.0409 0.0924
Paramagnetic contribution to J (Hz):
-1.3821 2.9706 0.3706
-0.8536 0.9259 -0.2840
-4.0907 3.8420 -0.2450
Fermi-contact contribution to J (Hz):
5.6309 0.0000 0.0000
0.0000 5.6309 0.0000
0.0000 0.0000 5.6309
Spin-dipolar contribution to J (Hz):
0.1677 -0.0174 0.0722
-0.1023 0.1006 0.1390
0.0463 -0.0031 0.1337
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0133 -0.2302 0.2453
-0.2302 -0.0478 -0.2787
0.2453 -0.2787 0.0617
Total spin-spin coupling tensor J (Hz):
6.2630 -0.6572 0.8123
-0.6547 5.3884 -0.2895
0.8486 -0.4807 5.6737
Diagonalized JT*J matrix:
J[11,13](DSO) -1.195 -2.506 4.432 iso= 0.244
J[11,13](PSO) 0.749 2.090 -3.540 iso= -0.234
J[11,13](FC) 5.631 5.631 5.631 iso= 5.631
J[11,13](SD) 0.018 0.181 0.203 iso= 0.134
J[11,13](SD/FC) -0.187 -0.259 0.446 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 5.017 5.136 7.172 iso= 5.775
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5918
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.0747 -4.2108 -1.2425
2.2016 -3.1416 -0.0959
-2.1408 1.2301 -1.3528
Paramagnetic contribution to J (Hz):
-2.3401 4.0072 1.0938
-2.3525 2.7365 0.1365
1.9719 -1.2184 0.9608
Fermi-contact contribution to J (Hz):
1.4381 0.0000 0.0000
0.0000 1.4381 0.0000
0.0000 0.0000 1.4381
Spin-dipolar contribution to J (Hz):
0.0970 -0.0324 -0.0026
0.0282 0.0765 -0.0902
0.0075 0.0469 -0.0551
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0613 -0.0604 -0.3040
-0.0604 -0.1313 0.0980
-0.3040 0.0980 0.1933
Total spin-spin coupling tensor J (Hz):
2.2084 -0.2964 -0.4553
-0.1830 0.9782 0.0483
-0.4655 0.1566 1.1843
Diagonalized JT*J matrix:
J[11,14](DSO) -3.350 -1.886 3.816 iso= -0.473
J[11,14](PSO) 2.918 1.534 -3.094 iso= 0.452
J[11,14](FC) 1.438 1.438 1.438 iso= 1.438
J[11,14](SD) 0.079 -0.035 0.074 iso= 0.039
J[11,14](SD/FC) -0.155 -0.042 0.197 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 0.931 1.009 2.431 iso= 1.457
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7675
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9587 -1.8747 -0.4203
-1.7231 -0.1219 0.6093
-1.8023 2.4681 -2.2402
Paramagnetic contribution to J (Hz):
1.9744 1.6427 0.3269
1.5023 0.2403 -0.5121
1.7210 -2.3856 2.1175
Fermi-contact contribution to J (Hz):
-0.1258 0.0000 0.0000
0.0000 -0.1258 0.0000
0.0000 0.0000 -0.1258
Spin-dipolar contribution to J (Hz):
-0.0125 -0.0018 0.0070
0.0458 -0.0077 -0.0180
0.0071 -0.0079 0.0071
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0307 0.1654 -0.0068
0.1654 0.0120 -0.1615
-0.0068 -0.1615 0.0184
Total spin-spin coupling tensor J (Hz):
-0.1533 -0.0685 -0.0930
-0.0097 -0.0030 -0.0824
-0.0809 -0.0869 -0.2229
Diagonalized JT*J matrix:
J[11,15](DSO) -0.124 -1.654 -2.543 iso= -1.440
J[11,15](PSO) 0.304 1.641 2.387 iso= 1.444
J[11,15](FC) -0.126 -0.126 -0.126 iso= -0.126
J[11,15](SD) -0.014 -0.006 0.006 iso= -0.004
J[11,15](SD/FC) -0.023 0.056 -0.033 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) 0.017 -0.088 -0.308 iso= -0.126
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5521
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8563 -1.4956 -0.1704
0.9515 -0.7504 0.1518
0.4847 -0.4207 -0.2662
Paramagnetic contribution to J (Hz):
-0.7144 1.4861 0.2176
-0.9924 0.6673 -0.1703
-0.4494 0.4112 0.2112
Fermi-contact contribution to J (Hz):
0.0728 0.0000 0.0000
0.0000 0.0728 0.0000
0.0000 0.0000 0.0728
Spin-dipolar contribution to J (Hz):
0.0191 0.0000 0.0019
-0.0068 0.0149 -0.0035
0.0017 0.0023 0.0084
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0264 -0.0490 -0.0071
-0.0490 -0.0210 -0.0101
-0.0071 -0.0101 -0.0053
Total spin-spin coupling tensor J (Hz):
0.2601 -0.0585 0.0420
-0.0967 -0.0165 -0.0320
0.0298 -0.0173 0.0208
Diagonalized JT*J matrix:
J[11,17](DSO) -0.284 -0.803 0.926 iso= -0.053
J[11,17](PSO) 0.223 0.715 -0.774 iso= 0.055
J[11,17](FC) 0.073 0.073 0.073 iso= 0.073
J[11,17](SD) 0.009 0.013 0.020 iso= 0.014
J[11,17](SD/FC) -0.004 -0.035 0.039 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) 0.018 -0.037 0.284 iso= 0.088
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3269
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4513 -1.3292 0.1168
-0.9381 -0.0821 0.0361
1.2962 -2.4999 -1.2960
Paramagnetic contribution to J (Hz):
1.3986 1.2314 -0.0511
0.8479 0.1492 -0.1362
-1.2485 2.4205 1.2423
Fermi-contact contribution to J (Hz):
3.6570 0.0000 0.0000
0.0000 3.6570 0.0000
0.0000 0.0000 3.6570
Spin-dipolar contribution to J (Hz):
-0.0191 -0.0108 -0.0079
0.0035 -0.0194 0.0233
-0.0012 -0.0017 0.0004
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0201 -0.0359 -0.0600
-0.0359 -0.0943 0.0719
-0.0600 0.0719 0.0745
Total spin-spin coupling tensor J (Hz):
3.6052 -0.1445 -0.0022
-0.1226 3.6103 -0.0049
-0.0134 -0.0091 3.6780
Diagonalized JT*J matrix:
J[11,21](DSO) -1.951 -1.244 0.365 iso= -0.943
J[11,21](PSO) 1.860 1.193 -0.264 iso= 0.930
J[11,21](FC) 3.657 3.657 3.657 iso= 3.657
J[11,21](SD) -0.022 -0.000 -0.015 iso= -0.013
J[11,21](SD/FC) -0.071 0.072 -0.001 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) 3.474 3.679 3.741 iso= 3.631
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9126
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5345 -0.9648 0.0200
-1.4110 0.3922 -0.0611
0.0976 -0.1140 -2.6636
Paramagnetic contribution to J (Hz):
2.4772 0.8818 -0.0048
1.3443 -0.2904 0.0238
-0.0809 0.0816 2.5989
Fermi-contact contribution to J (Hz):
0.9186 0.0000 0.0000
0.0000 0.9186 0.0000
0.0000 0.0000 0.9186
Spin-dipolar contribution to J (Hz):
-0.0143 0.0137 0.0015
-0.0049 -0.0226 0.0068
0.0031 0.0057 0.0116
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0250 0.0762 -0.0086
0.0762 -0.1594 0.1111
-0.0086 0.1111 0.1845
Total spin-spin coupling tensor J (Hz):
0.8219 0.0069 0.0082
0.0046 0.8384 0.0806
0.0111 0.0844 1.0499
Diagonalized JT*J matrix:
J[11,22](DSO) 0.467 -2.853 -2.421 iso= -1.602
J[11,22](PSO) -0.339 2.773 2.351 iso= 1.595
J[11,22](FC) 0.919 0.919 0.919 iso= 0.919
J[11,22](SD) -0.024 -0.014 0.012 iso= -0.008
J[11,22](SD/FC) -0.214 -0.004 0.217 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) 0.810 0.822 1.079 iso= 0.903
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1980
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0231 1.6681 -0.2203
-0.4279 0.8285 -0.1408
0.1688 -1.4952 -2.4874
Paramagnetic contribution to J (Hz):
2.9106 -1.6099 0.2039
0.4589 -0.6654 0.0437
-0.1517 1.4314 2.4113
Fermi-contact contribution to J (Hz):
-1.7158 0.0000 0.0000
0.0000 -1.7158 0.0000
0.0000 0.0000 -1.7158
Spin-dipolar contribution to J (Hz):
0.0349 0.0134 0.0141
0.0358 0.0131 -0.0045
0.0108 -0.0085 -0.0098
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1898 -0.4748 0.2318
-0.4748 -0.1616 0.0934
0.2318 0.0934 -0.0284
Total spin-spin coupling tensor J (Hz):
-1.6035 -0.4033 0.2295
-0.4081 -1.7011 -0.0082
0.2597 0.0211 -1.8301
Diagonalized JT*J matrix:
J[11,23](DSO) -1.899 -2.150 -0.633 iso= -1.561
J[11,23](PSO) 1.875 2.079 0.702 iso= 1.552
J[11,23](FC) -1.716 -1.716 -1.716 iso= -1.716
J[11,23](SD) 0.009 -0.002 0.031 iso= 0.013
J[11,23](SD/FC) 0.540 0.002 -0.541 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -1.191 -1.787 -2.157 iso= -1.712
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0876
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.8432 -0.2070 3.0474
0.9198 -4.7907 1.5008
2.8217 -0.3492 1.4268
Paramagnetic contribution to J (Hz):
3.8483 0.2239 -2.5741
-0.8988 4.4586 -1.5002
-2.3331 0.3981 -1.1282
Fermi-contact contribution to J (Hz):
12.3024 0.0000 0.0000
0.0000 12.3024 0.0000
0.0000 0.0000 12.3024
Spin-dipolar contribution to J (Hz):
-0.0154 -0.0050 -0.0476
0.0115 0.0443 -0.0247
-0.0403 0.0154 -0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6941 0.0315 -0.3985
0.0315 0.1823 0.0650
-0.3985 0.0650 0.5118
Total spin-spin coupling tensor J (Hz):
11.5980 0.0434 0.0271
0.0640 12.1969 0.0409
0.0498 0.1292 13.1030
Diagonalized JT*J matrix:
J[12,13](DSO) -4.029 -4.825 1.647 iso= -2.402
J[12,13](PSO) 4.008 4.492 -1.322 iso= 2.393
J[12,13](FC) 12.302 12.302 12.302 iso= 12.302
J[12,13](SD) -0.014 0.046 -0.013 iso= 0.006
J[12,13](SD/FC) -0.676 0.178 0.497 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 11.593 12.193 13.112 iso= 12.299
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4367
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.6423 0.1988 5.4404
2.6103 -0.8661 2.8884
-0.8409 0.1885 -1.0756
Paramagnetic contribution to J (Hz):
-1.9879 0.0267 -4.9314
-2.2991 0.4899 -2.7937
1.2505 -0.1220 0.8502
Fermi-contact contribution to J (Hz):
6.0680 0.0000 0.0000
0.0000 6.0680 0.0000
0.0000 0.0000 6.0680
Spin-dipolar contribution to J (Hz):
0.1984 0.0849 0.0197
-0.0022 0.0328 0.0173
0.0287 -0.1258 0.1738
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1413 0.2556 0.2482
0.2556 -0.0412 0.2154
0.2482 0.2154 -0.1001
Total spin-spin coupling tensor J (Hz):
7.0621 0.5660 0.7770
0.5646 5.6834 0.3275
0.6864 0.1560 5.9164
Diagonalized JT*J matrix:
J[12,14](DSO) -1.156 -2.578 4.435 iso= 0.234
J[12,14](PSO) 0.718 2.174 -3.539 iso= -0.216
J[12,14](FC) 6.068 6.068 6.068 iso= 6.068
J[12,14](SD) 0.013 0.188 0.204 iso= 0.135
J[12,14](SD/FC) -0.165 -0.282 0.446 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 5.478 5.570 7.614 iso= 6.221
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6745
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.8304 -0.8946 2.1817
-1.7706 2.6616 -2.6186
-1.8924 1.7107 -0.3172
Paramagnetic contribution to J (Hz):
-1.7000 0.4443 -2.0640
1.3194 -2.5278 2.4932
1.9353 -1.7587 0.0099
Fermi-contact contribution to J (Hz):
-0.3189 0.0000 0.0000
0.0000 -0.3189 0.0000
0.0000 0.0000 -0.3189
Spin-dipolar contribution to J (Hz):
0.0227 -0.0566 -0.0351
-0.0242 0.0318 0.0309
0.0401 -0.0413 0.0474
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1172 -0.3761 0.0880
-0.3761 0.2554 -0.1437
0.0880 -0.1437 -0.3727
Total spin-spin coupling tensor J (Hz):
-0.0486 -0.8831 0.1707
-0.8515 0.1021 -0.2381
0.1710 -0.2330 -0.9514
Diagonalized JT*J matrix:
J[12,15](DSO) 0.869 3.660 -0.354 iso= 1.392
J[12,15](PSO) -1.154 -3.095 0.031 iso= -1.406
J[12,15](FC) -0.319 -0.319 -0.319 iso= -0.319
J[12,15](SD) -0.009 0.068 0.043 iso= 0.034
J[12,15](SD/FC) -0.188 0.591 -0.403 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.801 0.904 -1.001 iso= -0.299
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6513
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0174 -0.3110 1.6533
1.0588 -1.0091 0.7119
0.5068 -0.1098 0.0246
Paramagnetic contribution to J (Hz):
0.1161 0.3230 -1.5744
-1.0508 0.9384 -0.7016
-0.4078 0.1270 -0.0488
Fermi-contact contribution to J (Hz):
0.0105 0.0000 0.0000
0.0000 0.0105 0.0000
0.0000 0.0000 0.0105
Spin-dipolar contribution to J (Hz):
0.0136 -0.0037 0.0012
0.0087 0.0135 0.0033
0.0096 -0.0054 0.0014
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0622 0.0042 0.0544
0.0042 0.0106 0.0187
0.0544 0.0187 0.0515
Total spin-spin coupling tensor J (Hz):
0.0607 0.0126 0.1345
0.0209 -0.0361 0.0323
0.1630 0.0304 0.0392
Diagonalized JT*J matrix:
J[12,17](DSO) -1.100 -1.008 1.106 iso= -0.334
J[12,17](PSO) 1.032 0.937 -0.964 iso= 0.335
J[12,17](FC) 0.011 0.011 0.011 iso= 0.011
J[12,17](SD) 0.012 0.001 0.015 iso= 0.009
J[12,17](SD/FC) 0.007 -0.038 0.031 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.038 -0.096 0.198 iso= 0.021
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4175
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6028 -0.6038 1.1394
-0.5139 -2.0676 -1.4641
1.0670 -1.5464 0.1884
Paramagnetic contribution to J (Hz):
2.5255 0.5377 -1.0617
0.4414 2.0695 1.3398
-0.9906 1.4152 -0.1424
Fermi-contact contribution to J (Hz):
6.6024 0.0000 0.0000
0.0000 6.6024 0.0000
0.0000 0.0000 6.6024
Spin-dipolar contribution to J (Hz):
-0.0234 -0.0098 -0.0034
-0.0003 -0.0033 0.0203
-0.0086 0.0186 -0.0141
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0322 0.0114 -0.0622
0.0114 0.0480 0.1808
-0.0622 0.1808 -0.0157
Total spin-spin coupling tensor J (Hz):
6.4694 -0.0644 0.0121
-0.0613 6.6490 0.0768
0.0056 0.0681 6.6186
Diagonalized JT*J matrix:
J[12,21](DSO) -2.980 1.285 -2.787 iso= -1.494
J[12,21](PSO) 2.862 -1.097 2.688 iso= 1.484
J[12,21](FC) 6.602 6.602 6.602 iso= 6.602
J[12,21](SD) -0.024 -0.029 0.013 iso= -0.014
J[12,21](SD/FC) -0.017 -0.183 0.200 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,21](Total) 6.444 6.577 6.716 iso= 6.579
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3539
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8715 -0.5303 0.8322
-1.1157 0.1876 -2.6883
0.1380 -0.0770 -1.2667
Paramagnetic contribution to J (Hz):
1.7954 0.4497 -0.7941
1.0467 -0.1077 2.5976
-0.1051 -0.0350 1.2249
Fermi-contact contribution to J (Hz):
3.7007 0.0000 0.0000
0.0000 3.7007 0.0000
0.0000 0.0000 3.7007
Spin-dipolar contribution to J (Hz):
-0.0215 0.0043 0.0088
0.0068 -0.0134 -0.0014
-0.0029 0.0255 -0.0019
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0489 0.0991 0.0213
0.0991 0.0127 0.0749
0.0213 0.0749 0.0363
Total spin-spin coupling tensor J (Hz):
3.5543 0.0228 0.0682
0.0370 3.7798 -0.0173
0.0513 -0.0117 3.6933
Diagonalized JT*J matrix:
J[12,22](DSO) -2.000 -1.163 0.213 iso= -0.984
J[12,22](PSO) 1.917 1.130 -0.134 iso= 0.971
J[12,22](FC) 3.701 3.701 3.701 iso= 3.701
J[12,22](SD) -0.021 -0.001 -0.014 iso= -0.012
J[12,22](SD/FC) -0.069 0.049 0.020 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,22](Total) 3.528 3.715 3.784 iso= 3.676
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7864 1.1543 -1.5262
0.2204 -0.9136 -2.8424
-0.1293 -0.9466 -0.9100
Paramagnetic contribution to J (Hz):
2.6855 -1.0793 1.4706
-0.2185 0.9711 2.7160
0.1318 0.8119 0.8984
Fermi-contact contribution to J (Hz):
-3.2398 0.0000 0.0000
0.0000 -3.2398 0.0000
0.0000 0.0000 -3.2398
Spin-dipolar contribution to J (Hz):
0.0472 0.0059 -0.0146
-0.0306 0.0280 -0.0318
-0.0263 -0.0097 0.0047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3364 -0.7784 0.4295
-0.7784 -0.1291 0.0514
0.4295 0.0514 -0.2074
Total spin-spin coupling tensor J (Hz):
-2.9571 -0.6975 0.3593
-0.8071 -3.2834 -0.1068
0.4056 -0.0930 -3.4541
Diagonalized JT*J matrix:
J[12,23](DSO) -2.314 -2.473 0.177 iso= -1.537
J[12,23](PSO) 2.273 2.369 -0.088 iso= 1.518
J[12,23](FC) -3.240 -3.240 -3.240 iso= -3.240
J[12,23](SD) 0.046 -0.008 0.042 iso= 0.027
J[12,23](SD/FC) 0.992 -0.148 -0.844 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,23](Total) -2.242 -3.500 -3.953 iso= -3.232
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7817
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.9917 -0.7063 -7.6220
0.6581 -6.1325 -7.8037
-1.2918 0.9023 6.6525
Paramagnetic contribution to J (Hz):
4.2783 1.2908 6.3958
0.0014 5.4646 6.8942
0.5314 -1.2323 -4.3606
Fermi-contact contribution to J (Hz):
-13.2037 0.0000 0.0000
0.0000 -13.2037 0.0000
0.0000 0.0000 -13.2037
Spin-dipolar contribution to J (Hz):
0.1520 0.4967 -0.3427
0.5902 0.4105 -0.2524
0.2745 0.4949 0.6722
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.5844 -3.3229 0.1750
-3.3229 -0.1652 -0.8287
0.1750 -0.8287 -1.4182
Total spin-spin coupling tensor J (Hz):
-12.1808 -2.2417 -1.3938
-2.0733 -13.6263 -1.9905
-0.3110 -0.6637 -11.6577
Diagonalized JT*J matrix:
J[13,14](DSO) -5.516 8.806 -7.761 iso= -1.491
J[13,14](PSO) 4.185 -6.054 7.252 iso= 1.794
J[13,14](FC) -13.204 -13.204 -13.204 iso= -13.204
J[13,14](SD) -0.285 0.651 0.869 iso= 0.412
J[13,14](SD/FC) 4.206 -1.274 -2.931 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -10.614 -11.075 -15.776 iso= -12.488
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0729
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3247 0.0209 -0.4043
0.1073 -2.2596 3.7698
-0.3704 4.3051 0.3838
Paramagnetic contribution to J (Hz):
4.9993 -0.0969 0.3200
-0.1785 2.4477 -3.2952
0.2667 -3.8004 -0.2504
Fermi-contact contribution to J (Hz):
12.2497 0.0000 0.0000
0.0000 12.2497 0.0000
0.0000 0.0000 12.2497
Spin-dipolar contribution to J (Hz):
0.0661 0.0128 0.0107
0.0115 -0.0183 -0.0379
0.0272 -0.0371 0.0238
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0934 0.4135 0.1017
0.4135 -0.8271 -0.1161
0.1017 -0.1161 0.7330
Total spin-spin coupling tensor J (Hz):
12.0837 0.3504 0.0281
0.3539 11.5924 0.3206
0.0252 0.3515 13.1400
Diagonalized JT*J matrix:
J[13,15](DSO) -4.018 -5.056 1.874 iso= -2.400
J[13,15](PSO) 4.013 4.735 -1.551 iso= 2.399
J[13,15](FC) 12.250 12.250 12.250 iso= 12.250
J[13,15](SD) 0.002 0.059 0.010 iso= 0.024
J[13,15](SD/FC) -0.885 0.248 0.636 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 11.362 12.236 13.219 iso= 12.272
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8861
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1362 -1.8982 -1.6311
-1.7804 0.1161 2.0571
-0.4036 0.4977 -2.0458
Paramagnetic contribution to J (Hz):
2.0946 1.7831 1.5754
1.5956 -0.0642 -2.0031
0.3359 -0.4767 1.9184
Fermi-contact contribution to J (Hz):
-0.5696 0.0000 0.0000
0.0000 -0.5696 0.0000
0.0000 0.0000 -0.5696
Spin-dipolar contribution to J (Hz):
-0.0581 0.0259 -0.0126
0.0085 -0.0433 -0.0174
0.0074 -0.0243 0.0006
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0147 0.2204 0.0194
0.2204 -0.0164 -0.1286
0.0194 -0.1286 0.0018
Total spin-spin coupling tensor J (Hz):
-0.6546 0.1312 -0.0489
0.0441 -0.5775 -0.0920
-0.0409 -0.1318 -0.6946
Diagonalized JT*J matrix:
J[13,16](DSO) -2.613 -1.660 0.207 iso= -1.355
J[13,16](PSO) 2.499 1.664 -0.214 iso= 1.316
J[13,16](FC) -0.570 -0.570 -0.570 iso= -0.570
J[13,16](SD) -0.009 -0.056 -0.035 iso= -0.034
J[13,16](SD/FC) 0.232 -0.081 -0.151 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -0.461 -0.703 -0.763 iso= -0.642
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4643
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1483 -1.2055 -3.1415
2.4892 1.3889 -0.9207
0.2144 -0.3299 2.1053
Paramagnetic contribution to J (Hz):
-2.3691 1.2036 3.0044
-2.4356 -1.7989 0.9237
-0.2976 0.3131 -2.4913
Fermi-contact contribution to J (Hz):
-0.1214 0.0000 0.0000
0.0000 -0.1214 0.0000
0.0000 0.0000 -0.1214
Spin-dipolar contribution to J (Hz):
0.0616 0.0922 0.0251
-0.0317 -0.0179 0.0257
-0.0930 0.0192 -0.0159
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5037 0.1781 -0.4094
0.1781 -0.2693 -0.0829
-0.4094 -0.0829 -0.2344
Total spin-spin coupling tensor J (Hz):
1.2230 0.2682 -0.5214
0.2001 -0.8186 -0.0541
-0.5855 -0.0804 -0.7578
Diagonalized JT*J matrix:
J[13,17](DSO) 1.234 1.570 3.838 iso= 2.214
J[13,17](PSO) -1.614 -1.958 -3.087 iso= -2.220
J[13,17](FC) -0.121 -0.121 -0.121 iso= -0.121
J[13,17](SD) -0.027 -0.022 0.077 iso= 0.009
J[13,17](SD/FC) -0.307 -0.359 0.667 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) -0.836 -0.891 1.374 iso= -0.118
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8472
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7323 -0.5307 -0.8947
1.1143 0.1034 -0.2082
0.2969 -0.1525 0.1992
Paramagnetic contribution to J (Hz):
-0.6244 0.5622 0.9115
-1.0884 -0.1533 0.2052
-0.2794 0.1528 -0.2531
Fermi-contact contribution to J (Hz):
0.0106 0.0000 0.0000
0.0000 0.0106 0.0000
0.0000 0.0000 0.0106
Spin-dipolar contribution to J (Hz):
0.0204 -0.0143 0.0017
0.0073 0.0276 0.0086
0.0024 0.0136 0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0277 0.0048 -0.0233
0.0048 0.0026 0.0038
-0.0233 0.0038 -0.0301
Total spin-spin coupling tensor J (Hz):
0.1666 0.0219 -0.0047
0.0380 -0.0091 0.0094
-0.0034 0.0176 -0.0719
Diagonalized JT*J matrix:
J[13,19](DSO) -0.017 0.253 0.799 iso= 0.345
J[13,19](PSO) -0.039 -0.305 -0.687 iso= -0.344
J[13,19](FC) 0.011 0.011 0.011 iso= 0.011
J[13,19](SD) 0.032 -0.002 0.020 iso= 0.016
J[13,19](SD/FC) 0.003 -0.032 0.029 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.010 -0.075 0.171 iso= 0.029
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7028
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5234 -0.5643 0.0566
0.2173 3.6414 1.9349
-0.3855 -3.9618 -0.0438
Paramagnetic contribution to J (Hz):
-0.8248 0.5869 -0.0657
-0.1819 -3.1175 -2.1170
0.3644 3.6789 -0.1989
Fermi-contact contribution to J (Hz):
-0.3047 0.0000 0.0000
0.0000 -0.3047 0.0000
0.0000 0.0000 -0.3047
Spin-dipolar contribution to J (Hz):
-0.0064 0.0022 0.0096
0.0049 0.0790 -0.0638
0.0206 0.0404 0.0365
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1438 -0.0411 -0.0320
-0.0411 0.4390 -0.2241
-0.0320 -0.2241 -0.2949
Total spin-spin coupling tensor J (Hz):
-0.7564 -0.0163 -0.0315
-0.0008 0.7372 -0.4699
-0.0325 -0.4665 -0.8059
Diagonalized JT*J matrix:
J[13,21](DSO) 0.601 3.868 -0.348 iso= 1.374
J[13,21](PSO) -0.901 -3.279 0.038 iso= -1.380
J[13,21](FC) -0.305 -0.305 -0.305 iso= -0.305
J[13,21](SD) -0.010 0.081 0.038 iso= 0.036
J[13,21](SD/FC) -0.129 0.495 -0.366 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) -0.744 0.861 -0.943 iso= -0.275
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8070
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2517 -0.2116 0.0767
0.4481 1.4969 2.4019
0.0698 0.3876 -2.6559
Paramagnetic contribution to J (Hz):
3.0955 0.2489 -0.0672
-0.4136 -1.1832 -2.3483
-0.0597 -0.3134 2.5103
Fermi-contact contribution to J (Hz):
0.0047 0.0000 0.0000
0.0000 0.0047 0.0000
0.0000 0.0000 0.0047
Spin-dipolar contribution to J (Hz):
0.0184 -0.0306 0.0003
0.0100 -0.0292 -0.0054
0.0053 -0.0066 0.0045
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2202 -0.0739 0.0378
-0.0739 -0.2400 -0.0833
0.0378 -0.0833 0.0201
Total spin-spin coupling tensor J (Hz):
0.0870 -0.0672 0.0476
-0.0294 0.0491 -0.0350
0.0532 -0.0157 -0.1163
Diagonalized JT*J matrix:
J[13,22](DSO) 0.200 -1.940 -2.671 iso= -1.470
J[13,22](PSO) -0.014 1.844 2.592 iso= 1.474
J[13,22](FC) 0.005 0.005 0.005 iso= 0.005
J[13,22](SD) -0.022 0.006 0.010 iso= -0.002
J[13,22](SD/FC) -0.153 0.034 0.119 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) 0.016 -0.051 0.055 iso= 0.007
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1134
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9957 2.0683 1.1106
1.5069 0.0631 1.3708
-0.5939 -0.7267 -2.2853
Paramagnetic contribution to J (Hz):
0.9614 -1.9374 -1.1050
-1.3661 -0.0243 -1.3643
0.5589 0.7047 2.1779
Fermi-contact contribution to J (Hz):
0.1357 0.0000 0.0000
0.0000 0.1357 0.0000
0.0000 0.0000 0.1357
Spin-dipolar contribution to J (Hz):
-0.0320 0.0306 -0.0067
-0.0476 -0.0180 0.0071
-0.0059 0.0152 -0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0213 -0.0882 0.0133
-0.0882 -0.0810 -0.0029
0.0133 -0.0029 0.0595
Total spin-spin coupling tensor J (Hz):
0.0907 0.0734 0.0122
0.0050 0.0755 0.0106
-0.0275 -0.0097 0.0848
Diagonalized JT*J matrix:
J[13,23](DSO) -2.319 -2.270 1.371 iso= -1.073
J[13,23](PSO) 2.180 2.163 -1.228 iso= 1.038
J[13,23](FC) 0.136 0.136 0.136 iso= 0.136
J[13,23](SD) -0.023 0.002 -0.032 iso= -0.018
J[13,23](SD/FC) 0.071 0.054 -0.125 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) 0.045 0.085 0.121 iso= 0.084
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5465
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0130 0.6431 -0.0065
2.2307 3.7998 -1.2561
1.2220 5.3006 -2.0553
Paramagnetic contribution to J (Hz):
1.6219 -0.5476 0.0464
-2.1057 -3.0877 1.5041
-1.2151 -4.9903 1.7309
Fermi-contact contribution to J (Hz):
2.3544 0.0000 0.0000
0.0000 2.3544 0.0000
0.0000 0.0000 2.3544
Spin-dipolar contribution to J (Hz):
-0.0045 -0.0074 -0.0950
-0.0026 0.1576 -0.0077
0.0339 0.0367 0.0830
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0243 0.3727 0.1095
0.3727 0.0960 0.1251
0.1095 0.1251 -0.1203
Total spin-spin coupling tensor J (Hz):
1.9831 0.4607 0.0544
0.4950 3.3201 0.3653
0.1504 0.4720 1.9926
Diagonalized JT*J matrix:
J[14,15](DSO) -2.306 -2.693 4.730 iso= -0.090
J[14,15](PSO) 1.943 2.309 -3.987 iso= 0.088
J[14,15](FC) 2.354 2.354 2.354 iso= 2.354
J[14,15](SD) 0.011 0.087 0.138 iso= 0.079
J[14,15](SD/FC) -0.187 -0.166 0.353 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 1.816 1.891 3.589 iso= 2.432
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8154
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8081 -2.1680 0.7579
-0.8262 1.2112 -1.4120
-0.2683 0.1671 -2.3675
Paramagnetic contribution to J (Hz):
2.7002 2.0345 -0.7285
0.6468 -1.1215 1.3633
0.2806 -0.1570 2.2419
Fermi-contact contribution to J (Hz):
-0.4850 0.0000 0.0000
0.0000 -0.4850 0.0000
0.0000 0.0000 -0.4850
Spin-dipolar contribution to J (Hz):
-0.0535 0.0118 -0.0099
0.0234 -0.0652 -0.0029
-0.0336 0.0076 0.0020
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0041 0.1274 0.0129
0.1274 -0.1843 0.1248
0.0129 0.1248 0.1801
Total spin-spin coupling tensor J (Hz):
-0.6423 0.0057 0.0324
-0.0286 -0.6448 0.0732
-0.0084 0.1426 -0.4285
Diagonalized JT*J matrix:
J[14,16](DSO) -2.368 -1.677 0.081 iso= -1.321
J[14,16](PSO) 2.253 1.669 -0.101 iso= 1.274
J[14,16](FC) -0.485 -0.485 -0.485 iso= -0.485
J[14,16](SD) -0.006 -0.066 -0.045 iso= -0.039
J[14,16](SD/FC) 0.222 -0.079 -0.144 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -0.384 -0.638 -0.694 iso= -0.572
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3203
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.8833 -2.2550 2.0421
1.9312 1.3893 1.2624
0.5084 -1.3070 4.4135
Paramagnetic contribution to J (Hz):
-1.3570 2.0493 -1.4049
-2.0451 -1.8453 -1.3581
0.0939 1.1902 -4.5022
Fermi-contact contribution to J (Hz):
-0.3321 0.0000 0.0000
0.0000 -0.3321 0.0000
0.0000 0.0000 -0.3321
Spin-dipolar contribution to J (Hz):
-0.0131 0.1022 0.0400
-0.0845 -0.0286 -0.0538
0.0966 0.0404 0.0213
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0436 -0.0941 0.7087
-0.0941 -0.4271 -0.0872
0.7087 -0.0872 0.3835
Total spin-spin coupling tensor J (Hz):
0.2248 -0.1976 1.3859
-0.2926 -1.2437 -0.2367
1.4076 -0.1636 -0.0161
Diagonalized JT*J matrix:
J[14,17](DSO) 1.500 2.105 4.082 iso= 2.562
J[14,17](PSO) -1.884 -2.574 -3.247 iso= -2.568
J[14,17](FC) -0.332 -0.332 -0.332 iso= -0.332
J[14,17](SD) -0.042 -0.045 0.067 iso= -0.007
J[14,17](SD/FC) -0.424 -0.409 0.833 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -1.182 -1.255 1.402 iso= -0.345
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9574
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7266 -1.4687 0.7998
-1.0179 -0.1607 -0.6724
-0.1303 -0.1750 -1.0054
Paramagnetic contribution to J (Hz):
0.7762 1.3991 -0.7666
0.9419 0.1552 0.6588
0.1587 0.1594 0.9617
Fermi-contact contribution to J (Hz):
0.0968 0.0000 0.0000
0.0000 0.0968 0.0000
0.0000 0.0000 0.0968
Spin-dipolar contribution to J (Hz):
-0.0082 0.0094 -0.0052
-0.0077 -0.0061 0.0012
-0.0055 -0.0012 0.0041
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0761 -0.0010 -0.0382
-0.0010 0.0589 0.0088
-0.0382 0.0088 0.0172
Total spin-spin coupling tensor J (Hz):
0.0621 -0.0612 -0.0102
-0.0847 0.1442 -0.0036
-0.0153 -0.0079 0.0743
Diagonalized JT*J matrix:
J[14,18](DSO) -1.625 -1.065 0.797 iso= -0.631
J[14,18](PSO) 1.599 1.014 -0.720 iso= 0.631
J[14,18](FC) 0.097 0.097 0.097 iso= 0.097
J[14,18](SD) -0.008 0.006 -0.007 iso= -0.003
J[14,18](SD/FC) -0.046 0.027 0.019 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) 0.017 0.078 0.186 iso= 0.094
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6927
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3735 -0.8541 0.6427
0.9787 0.0215 0.5524
0.2241 -0.3348 0.8109
Paramagnetic contribution to J (Hz):
-0.2801 0.8730 -0.5727
-0.9673 -0.0829 -0.5422
-0.1587 0.3456 -0.8369
Fermi-contact contribution to J (Hz):
0.0131 0.0000 0.0000
0.0000 0.0131 0.0000
0.0000 0.0000 0.0131
Spin-dipolar contribution to J (Hz):
0.0220 -0.0088 0.0041
0.0039 0.0357 0.0105
0.0117 -0.0039 -0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0025 -0.0075 0.0416
-0.0075 -0.0009 0.0050
0.0416 0.0050 -0.0015
Total spin-spin coupling tensor J (Hz):
0.1309 0.0026 0.1157
0.0078 -0.0136 0.0257
0.1187 0.0119 -0.0150
Diagonalized JT*J matrix:
J[14,19](DSO) 0.037 0.320 0.849 iso= 0.402
J[14,19](PSO) -0.099 -0.376 -0.725 iso= -0.400
J[14,19](FC) 0.013 0.013 0.013 iso= 0.013
J[14,19](SD) 0.036 -0.002 0.023 iso= 0.019
J[14,19](SD/FC) 0.001 -0.037 0.036 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.012 -0.083 0.197 iso= 0.034
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8789
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9560 0.0683 -0.0457
0.9971 -0.5023 -1.2337
-1.2103 -3.2174 -0.5169
Paramagnetic contribution to J (Hz):
2.8071 -0.0164 -0.0162
-0.9554 0.6243 1.0158
1.1836 3.0250 0.5303
Fermi-contact contribution to J (Hz):
-0.5036 0.0000 0.0000
0.0000 -0.5036 0.0000
0.0000 0.0000 -0.5036
Spin-dipolar contribution to J (Hz):
0.0198 -0.0105 0.0100
0.0232 -0.0086 0.0046
0.0027 0.0038 -0.0096
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1539 -0.0396 -0.0116
-0.0396 -0.0778 0.1351
-0.0116 0.1351 -0.0760
Total spin-spin coupling tensor J (Hz):
-0.4788 0.0017 -0.0635
0.0253 -0.4680 -0.0783
-0.0355 -0.0535 -0.5758
Diagonalized JT*J matrix:
J[14,21](DSO) 0.983 -2.653 -2.305 iso= -1.325
J[14,21](PSO) -0.765 2.549 2.178 iso= 1.321
J[14,21](FC) -0.504 -0.504 -0.504 iso= -0.504
J[14,21](SD) -0.002 0.004 -0.001 iso= 0.001
J[14,21](SD/FC) -0.129 0.115 0.013 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) -0.416 -0.488 -0.618 iso= -0.508
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3426
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2091 0.2123 -0.0867
1.3576 0.8740 -1.5393
-0.1400 -0.2468 -2.6223
Paramagnetic contribution to J (Hz):
3.0951 -0.1434 0.0784
-1.3105 -0.6615 1.4706
0.1386 0.1608 2.5472
Fermi-contact contribution to J (Hz):
1.8985 0.0000 0.0000
0.0000 1.8985 0.0000
0.0000 0.0000 1.8985
Spin-dipolar contribution to J (Hz):
0.0295 -0.0187 -0.0085
0.0139 0.0079 -0.0082
0.0005 0.0143 0.0158
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0487 -0.0403 0.1693
-0.0403 -0.2222 0.0818
0.1693 0.0818 0.1735
Total spin-spin coupling tensor J (Hz):
1.8627 0.0099 0.1526
0.0207 1.8967 0.0049
0.1685 0.0101 2.0127
Diagonalized JT*J matrix:
J[14,22](DSO) -3.072 1.038 -2.923 iso= -1.652
J[14,22](PSO) 2.963 -0.812 2.829 iso= 1.660
J[14,22](FC) 1.898 1.898 1.898 iso= 1.898
J[14,22](SD) 0.030 0.007 0.016 iso= 0.018
J[14,22](SD/FC) -0.059 -0.236 0.295 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,22](Total) 1.760 1.896 2.116 iso= 1.924
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5115
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2948 0.1251 4.6577
-3.6247 -1.0721 -4.1476
0.3356 -0.0006 -0.1868
Paramagnetic contribution to J (Hz):
-0.8434 -0.4806 -4.1482
3.2466 0.8451 3.9645
0.1089 -0.2232 0.0299
Fermi-contact contribution to J (Hz):
4.3977 0.0000 0.0000
0.0000 4.3977 0.0000
0.0000 0.0000 4.3977
Spin-dipolar contribution to J (Hz):
0.1709 -0.0001 0.0888
-0.1002 0.1025 -0.0262
0.0821 0.1748 0.1070
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5604 -0.4146 -0.0445
-0.4146 0.5321 -0.4799
-0.0445 -0.4799 0.0278
Total spin-spin coupling tensor J (Hz):
4.4596 -0.7702 0.5539
-0.8929 4.8053 -0.6893
0.4821 -0.5289 4.3756
Diagonalized JT*J matrix:
J[15,16](DSO) -1.372 -2.465 3.873 iso= 0.012
J[15,16](PSO) 1.179 2.056 -3.203 iso= 0.011
J[15,16](FC) 4.398 4.398 4.398 iso= 4.398
J[15,16](SD) 0.079 0.140 0.162 iso= 0.127
J[15,16](SD/FC) -0.501 -0.171 0.672 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 3.782 3.958 5.900 iso= 4.547
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5904
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9231 1.0244 1.9457
2.1403 -0.4676 2.9354
0.6565 0.7402 -0.4738
Paramagnetic contribution to J (Hz):
1.9167 -0.8081 -1.7992
-1.9653 0.4745 -2.8117
-0.5365 -0.5729 0.4230
Fermi-contact contribution to J (Hz):
-2.1614 0.0000 0.0000
0.0000 -2.1614 0.0000
0.0000 0.0000 -2.1614
Spin-dipolar contribution to J (Hz):
-0.0391 -0.0187 0.0111
0.0238 -0.0272 0.0095
-0.0615 -0.0346 -0.0112
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1938 0.2234 0.1683
0.2234 -0.3266 0.1110
0.1683 0.1110 0.1329
Total spin-spin coupling tensor J (Hz):
-2.0131 0.4211 0.3259
0.4221 -2.5084 0.2442
0.2268 0.2437 -2.0904
Diagonalized JT*J matrix:
J[15,17](DSO) 1.676 -2.247 -2.294 iso= -0.955
J[15,17](PSO) -1.396 2.087 2.123 iso= 0.938
J[15,17](FC) -2.161 -2.161 -2.161 iso= -2.161
J[15,17](SD) -0.052 0.006 -0.031 iso= -0.026
J[15,17](SD/FC) 0.398 -0.001 -0.397 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -1.535 -2.317 -2.760 iso= -2.204
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6617
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2648 0.4688 1.9065
-1.0518 -1.1767 -0.6873
0.1163 0.0798 -0.5548
Paramagnetic contribution to J (Hz):
-0.1490 -0.4792 -1.8387
1.0332 1.1185 0.6761
-0.0350 -0.0860 0.5151
Fermi-contact contribution to J (Hz):
0.5197 0.0000 0.0000
0.0000 0.5197 0.0000
0.0000 0.0000 0.5197
Spin-dipolar contribution to J (Hz):
0.0198 0.0100 -0.0044
-0.0007 0.0070 -0.0083
0.0120 0.0085 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1155 -0.0453 -0.0404
-0.0453 0.0293 -0.0326
-0.0404 -0.0326 0.0864
Total spin-spin coupling tensor J (Hz):
0.5399 -0.0457 0.0229
-0.0646 0.4979 -0.0521
0.0528 -0.0303 0.5711
Diagonalized JT*J matrix:
J[15,18](DSO) -0.993 -1.212 0.738 iso= -0.489
J[15,18](PSO) 0.974 1.168 -0.657 iso= 0.495
J[15,18](FC) 0.520 0.520 0.520 iso= 0.520
J[15,18](SD) 0.015 0.006 0.011 iso= 0.011
J[15,18](SD/FC) -0.057 0.040 0.018 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) 0.458 0.521 0.630 iso= 0.536
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0689
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3477 -0.3574 0.0394
-0.0791 -4.8712 -1.4152
-0.6023 0.0397 3.1371
Paramagnetic contribution to J (Hz):
5.0139 0.3809 -0.2234
0.1113 4.6022 1.2016
0.4614 -0.2428 -2.5612
Fermi-contact contribution to J (Hz):
11.8186 0.0000 0.0000
0.0000 11.8186 0.0000
0.0000 0.0000 11.8186
Spin-dipolar contribution to J (Hz):
0.0630 -0.0190 0.0166
0.0005 0.0264 0.0228
0.0376 0.0263 -0.0070
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0323 -0.2698 0.5236
-0.2698 -0.1745 0.4982
0.5236 0.4982 0.2057
Total spin-spin coupling tensor J (Hz):
11.5154 -0.2653 0.3561
-0.2372 11.4016 0.3073
0.4203 0.3213 12.5932
Diagonalized JT*J matrix:
J[15,21](DSO) -4.109 -4.899 1.927 iso= -2.361
J[15,21](PSO) 4.071 4.570 -1.586 iso= 2.352
J[15,21](FC) 11.819 11.819 11.819 iso= 11.819
J[15,21](SD) 0.008 0.054 0.020 iso= 0.027
J[15,21](SD/FC) -0.743 0.164 0.578 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) 11.045 11.708 12.757 iso= 11.837
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4198
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3598 -0.2457 -0.5992
0.9310 1.0737 -7.3495
0.1652 -0.0606 1.5143
Paramagnetic contribution to J (Hz):
0.9597 0.4217 0.3843
-0.7138 -0.8488 6.6719
-0.3515 -0.5220 -1.2985
Fermi-contact contribution to J (Hz):
4.8483 0.0000 0.0000
0.0000 4.8483 0.0000
0.0000 0.0000 4.8483
Spin-dipolar contribution to J (Hz):
0.0238 0.0862 0.0118
-0.0106 0.1908 -0.0275
-0.1131 -0.0209 0.1894
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3166 -0.0582 0.1349
-0.0582 0.2728 -0.4483
0.1349 -0.4483 0.0427
Total spin-spin coupling tensor J (Hz):
4.1554 0.2039 -0.0682
0.1483 5.5367 -1.1535
-0.1644 -1.0517 5.2962
Diagonalized JT*J matrix:
J[15,22](DSO) -1.448 -2.302 4.978 iso= 0.409
J[15,22](PSO) 1.013 1.890 -4.091 iso= -0.396
J[15,22](FC) 4.848 4.848 4.848 iso= 4.848
J[15,22](SD) 0.023 0.158 0.224 iso= 0.135
J[15,22](SD/FC) -0.304 -0.282 0.585 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,22](Total) 4.132 4.313 6.544 iso= 4.996
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7699
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7183 0.0846 -3.0736
1.5514 -2.1693 -1.9299
-0.9699 0.0764 -0.4806
Paramagnetic contribution to J (Hz):
0.7651 -0.0222 2.9227
-1.4174 2.0771 1.8558
0.7911 -0.1131 0.4362
Fermi-contact contribution to J (Hz):
-0.5937 0.0000 0.0000
0.0000 -0.5937 0.0000
0.0000 0.0000 -0.5937
Spin-dipolar contribution to J (Hz):
-0.0637 -0.0041 0.0017
0.0279 -0.0255 0.0256
0.0208 0.0262 -0.0196
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0014 -0.1009 0.0969
-0.1009 0.1617 -0.0118
0.0969 -0.0118 -0.1601
Total spin-spin coupling tensor J (Hz):
-0.6120 -0.0426 -0.0522
0.0611 -0.5497 -0.0603
-0.0610 -0.0223 -0.8177
Diagonalized JT*J matrix:
J[15,23](DSO) -1.206 -0.552 -1.610 iso= -1.123
J[15,23](PSO) 1.197 0.594 1.487 iso= 1.093
J[15,23](FC) -0.594 -0.594 -0.594 iso= -0.594
J[15,23](SD) -0.032 -0.067 -0.010 iso= -0.036
J[15,23](SD/FC) 0.096 0.016 -0.111 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,23](Total) -0.539 -0.603 -0.837 iso= -0.660
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1002
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.2240 -0.0635 -0.2790
-0.4246 2.2223 1.5730
-0.3658 1.5946 -4.4673
Paramagnetic contribution to J (Hz):
5.7192 0.5723 0.3462
0.8346 -2.5102 -1.4779
0.4113 -1.4737 4.2159
Fermi-contact contribution to J (Hz):
16.2500 0.0000 0.0000
0.0000 16.2500 0.0000
0.0000 0.0000 16.2500
Spin-dipolar contribution to J (Hz):
0.3819 0.0208 0.1031
-0.0170 0.1951 0.0502
0.0943 0.0580 -0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5946 -0.9576 -0.4645
-0.9576 0.3231 -0.2454
-0.4645 -0.2454 0.2713
Total spin-spin coupling tensor J (Hz):
15.5325 -0.4279 -0.2941
-0.5646 16.4803 -0.1001
-0.3246 -0.0664 16.2631
Diagonalized JT*J matrix:
J[16,17](DSO) -4.901 -4.779 1.211 iso= -2.823
J[16,17](PSO) 4.800 4.489 -1.864 iso= 2.475
J[16,17](FC) 16.250 16.250 16.250 iso= 16.250
J[16,17](SD) 0.387 -0.042 0.225 iso= 0.190
J[16,17](SD/FC) -1.312 0.436 0.876 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 15.223 16.354 16.698 iso= 16.092
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9311 3.9895 1.2212
-1.8602 0.1961 -0.8090
-0.1536 0.5211 1.9755
Paramagnetic contribution to J (Hz):
-2.2884 -3.6741 -0.9120
2.2485 -0.6094 0.8924
0.4781 -0.4550 -2.2770
Fermi-contact contribution to J (Hz):
-0.6529 0.0000 0.0000
0.0000 -0.6529 0.0000
0.0000 0.0000 -0.6529
Spin-dipolar contribution to J (Hz):
0.0352 -0.1326 -0.0188
0.1396 0.0283 0.0420
0.0443 -0.0204 -0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6106 0.4070 0.2630
0.4070 -0.5256 0.0056
0.2630 0.0056 -0.0854
Total spin-spin coupling tensor J (Hz):
0.6356 0.5899 0.5534
0.9350 -1.5635 0.1310
0.6318 0.0513 -1.0512
Diagonalized JT*J matrix:
J[16,18](DSO) 3.288 1.876 -0.062 iso= 1.701
J[16,18](PSO) -2.513 -2.267 -0.394 iso= -1.725
J[16,18](FC) -0.653 -0.653 -0.653 iso= -0.653
J[16,18](SD) 0.042 -0.017 0.027 iso= 0.017
J[16,18](SD/FC) 0.744 -0.146 -0.598 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 0.907 -1.206 -1.679 iso= -0.660
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6714
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0906 1.1877 0.2419
0.8871 0.3620 0.7242
0.1574 0.7715 -1.5747
Paramagnetic contribution to J (Hz):
2.1148 -1.1387 -0.2088
-0.8369 -0.2635 -0.6736
-0.1238 -0.7224 1.5246
Fermi-contact contribution to J (Hz):
0.7440 0.0000 0.0000
0.0000 0.7440 0.0000
0.0000 0.0000 0.7440
Spin-dipolar contribution to J (Hz):
0.2073 -0.0380 0.0401
0.0172 0.2261 0.0576
0.0528 0.0419 0.0172
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4847 -0.2926 -0.2046
-0.2926 0.4181 0.0008
-0.2046 0.0008 0.0670
Total spin-spin coupling tensor J (Hz):
0.4908 -0.2816 -0.1314
-0.2253 1.4868 0.1091
-0.1182 0.0919 0.7780
Diagonalized JT*J matrix:
J[16,19](DSO) -1.447 -1.802 -0.055 iso= -1.101
J[16,19](PSO) 1.507 1.732 0.137 iso= 1.125
J[16,19](FC) 0.744 0.744 0.744 iso= 0.744
J[16,19](SD) 0.219 -0.005 0.236 iso= 0.150
J[16,19](SD/FC) -0.619 0.114 0.506 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 0.404 0.784 1.568 iso= 0.919
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7498
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3084 2.0957 0.7313
-0.0113 -0.8662 0.0942
0.2276 0.5687 -1.0506
Paramagnetic contribution to J (Hz):
0.4011 -2.0430 -0.6841
0.0750 0.8999 -0.0581
-0.1783 -0.5361 1.0114
Fermi-contact contribution to J (Hz):
0.7585 0.0000 0.0000
0.0000 0.7585 0.0000
0.0000 0.0000 0.7585
Spin-dipolar contribution to J (Hz):
-0.0833 0.2405 0.0345
-0.2206 -0.0881 -0.0737
-0.0691 0.0348 -0.0001
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0071 -0.2731 -0.0866
-0.2731 -0.0526 -0.1017
-0.0866 -0.1017 0.0601
Total spin-spin coupling tensor J (Hz):
0.7608 0.0201 -0.0048
-0.4300 0.6515 -0.1393
-0.1063 -0.0343 0.7792
Diagonalized JT*J matrix:
J[16,20](DSO) 0.290 -1.245 -1.270 iso= -0.742
J[16,20](PSO) -0.178 1.187 1.304 iso= 0.771
J[16,20](FC) 0.759 0.759 0.759 iso= 0.759
J[16,20](SD) -0.086 0.008 -0.093 iso= -0.057
J[16,20](SD/FC) -0.311 0.104 0.207 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) 0.473 0.812 0.907 iso= 0.731
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9993
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2048 -2.0542 -0.6206
0.1877 -1.0582 0.0077
-3.7870 2.2405 1.1411
Paramagnetic contribution to J (Hz):
0.0345 1.9781 0.2774
-0.2368 0.8495 0.0235
3.4260 -2.1825 -1.1671
Fermi-contact contribution to J (Hz):
-0.1787 0.0000 0.0000
0.0000 -0.1787 0.0000
0.0000 0.0000 -0.1787
Spin-dipolar contribution to J (Hz):
0.0112 -0.0549 -0.0516
-0.0089 0.0418 -0.0239
-0.0198 0.0175 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1833 -0.0937 -0.0019
-0.0937 0.0767 0.1890
-0.0019 0.1890 0.1066
Total spin-spin coupling tensor J (Hz):
-0.1115 -0.2246 -0.3967
-0.1517 -0.2689 0.1963
-0.3826 0.2645 -0.0933
Diagonalized JT*J matrix:
J[16,21](DSO) 0.682 1.170 -1.564 iso= 0.096
J[16,21](PSO) -0.407 -1.200 1.324 iso= -0.094
J[16,21](FC) -0.179 -0.179 -0.179 iso= -0.179
J[16,21](SD) 0.023 0.044 -0.009 iso= 0.019
J[16,21](SD/FC) -0.202 0.266 -0.065 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) -0.083 0.102 -0.493 iso= -0.158
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6331
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8835 -1.8143 -0.4712
3.9078 -0.1343 -0.8540
-0.0548 0.4067 1.4073
Paramagnetic contribution to J (Hz):
-2.3415 2.0558 0.2802
-3.6247 -0.1484 0.8086
-0.1182 -0.4468 -1.7017
Fermi-contact contribution to J (Hz):
-0.1432 0.0000 0.0000
0.0000 -0.1432 0.0000
0.0000 0.0000 -0.1432
Spin-dipolar contribution to J (Hz):
0.0889 0.1188 -0.0412
-0.0797 0.0557 0.0284
-0.0126 0.0041 -0.0133
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3670 0.1775 -0.0572
0.1775 -0.3224 -0.0328
-0.0572 -0.0328 -0.0445
Total spin-spin coupling tensor J (Hz):
0.8546 0.5379 -0.2894
0.3809 -0.6925 -0.0497
-0.2429 -0.0688 -0.4954
Diagonalized JT*J matrix:
J[16,22](DSO) 1.347 -0.163 2.973 iso= 1.386
J[16,22](PSO) -1.677 -0.101 -2.414 iso= -1.397
J[16,22](FC) -0.143 -0.143 -0.143 iso= -0.143
J[16,22](SD) -0.015 0.050 0.097 iso= 0.044
J[16,22](SD/FC) -0.053 -0.271 0.324 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,22](Total) -0.542 -0.629 0.837 iso= -0.111
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9584
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6063 -1.1143 -0.4387
1.0962 -1.6612 -0.1695
-0.6905 0.2948 -1.1059
Paramagnetic contribution to J (Hz):
-0.4782 1.1253 0.4072
-1.0868 1.6110 0.1706
0.6458 -0.2934 1.0618
Fermi-contact contribution to J (Hz):
0.0489 0.0000 0.0000
0.0000 0.0489 0.0000
0.0000 0.0000 0.0489
Spin-dipolar contribution to J (Hz):
0.0088 -0.0127 0.0029
0.0124 0.0083 0.0040
-0.0013 0.0086 0.0023
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0868 0.0016 -0.0059
0.0016 0.0205 0.0152
-0.0059 0.0152 0.0662
Total spin-spin coupling tensor J (Hz):
0.0991 -0.0001 -0.0345
0.0234 0.0276 0.0203
-0.0520 0.0251 0.0734
Diagonalized JT*J matrix:
J[16,23](DSO) -1.583 -1.160 0.582 iso= -0.720
J[16,23](PSO) 1.530 1.140 -0.475 iso= 0.732
J[16,23](FC) 0.049 0.049 0.049 iso= 0.049
J[16,23](SD) 0.002 0.011 0.007 iso= 0.006
J[16,23](SD/FC) 0.012 0.020 -0.032 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,23](Total) 0.010 0.060 0.130 iso= 0.067
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1375
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2502 -3.9055 -0.5756
-3.6531 -0.2751 0.1556
-0.5279 0.1097 -4.6612
Paramagnetic contribution to J (Hz):
3.3128 3.5874 0.5782
3.3213 0.1263 -0.2050
0.5269 -0.1551 4.3816
Fermi-contact contribution to J (Hz):
11.5789 0.0000 0.0000
0.0000 11.5789 0.0000
0.0000 0.0000 11.5789
Spin-dipolar contribution to J (Hz):
-0.0914 0.0648 -0.0129
0.0600 -0.0592 -0.0071
-0.0144 -0.0055 0.0256
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7278 0.2353 -0.2119
0.2353 0.3397 0.0357
-0.2119 0.0357 0.3880
Total spin-spin coupling tensor J (Hz):
10.8223 -0.0179 -0.2222
-0.0366 11.7106 -0.0207
-0.2272 -0.0152 11.7128
Diagonalized JT*J matrix:
J[17,18](DSO) -3.812 0.192 -4.567 iso= -2.729
J[17,18](PSO) 3.834 -0.312 4.298 iso= 2.607
J[17,18](FC) 11.579 11.579 11.579 iso= 11.579
J[17,18](SD) -0.087 -0.068 0.030 iso= -0.042
J[17,18](SD/FC) -0.747 0.318 0.428 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 10.768 11.709 11.768 iso= 11.415
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5337
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7271 -1.9363 -0.1515
3.5780 -0.1178 0.4621
1.1223 -0.8119 1.5642
Paramagnetic contribution to J (Hz):
-2.1365 2.3111 0.4579
-3.3105 -0.2875 -0.4109
-0.8405 0.8885 -1.8424
Fermi-contact contribution to J (Hz):
-0.6102 0.0000 0.0000
0.0000 -0.6102 0.0000
0.0000 0.0000 -0.6102
Spin-dipolar contribution to J (Hz):
0.0393 0.1141 0.0374
-0.1152 0.0489 -0.0132
-0.0157 0.0391 -0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4884 0.3513 0.2140
0.3513 -0.4453 -0.0022
0.2140 -0.0022 -0.0433
Total spin-spin coupling tensor J (Hz):
0.5081 0.8403 0.5579
0.5036 -1.4119 0.0358
0.4800 0.1135 -0.9347
Diagonalized JT*J matrix:
J[17,19](DSO) 2.980 1.489 -0.295 iso= 1.391
J[17,19](PSO) -2.261 -1.850 -0.156 iso= -1.422
J[17,19](FC) -0.610 -0.610 -0.610 iso= -0.610
J[17,19](SD) 0.042 -0.009 0.051 iso= 0.028
J[17,19](SD/FC) 0.602 -0.092 -0.510 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 0.753 -1.071 -1.521 iso= -0.613
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8160
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6260 -2.2817 0.2209
-0.4039 -2.7226 -0.1246
0.6506 -0.5573 -2.5440
Paramagnetic contribution to J (Hz):
-0.4917 2.2850 -0.1582
0.4279 2.5145 0.1129
-0.5835 0.5410 2.4214
Fermi-contact contribution to J (Hz):
-0.6805 0.0000 0.0000
0.0000 -0.6805 0.0000
0.0000 0.0000 -0.6805
Spin-dipolar contribution to J (Hz):
-0.0124 -0.0524 -0.0141
0.0514 -0.0040 0.0119
0.0098 -0.0121 -0.0039
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3617 0.1793 -0.1063
0.1793 0.1102 0.0025
-0.1063 0.0025 0.2513
Total spin-spin coupling tensor J (Hz):
-0.9204 0.1302 -0.0577
0.2546 -0.7823 0.0027
-0.0294 -0.0259 -0.5557
Diagonalized JT*J matrix:
J[17,20](DSO) -2.569 -2.999 0.927 iso= -1.547
J[17,20](PSO) 2.435 2.907 -0.898 iso= 1.481
J[17,20](FC) -0.680 -0.680 -0.680 iso= -0.680
J[17,20](SD) -0.003 -0.007 -0.010 iso= -0.007
J[17,20](SD/FC) 0.276 0.120 -0.396 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) -0.543 -0.659 -1.057 iso= -0.753
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8166
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5959 1.5341 0.1901
0.5388 1.1078 0.1982
-1.5524 -2.0401 -0.3145
Paramagnetic contribution to J (Hz):
0.6281 -1.3892 -0.2225
-0.3776 -1.0552 -0.2731
1.4870 1.9833 0.2066
Fermi-contact contribution to J (Hz):
0.1018 0.0000 0.0000
0.0000 0.1018 0.0000
0.0000 0.0000 0.1018
Spin-dipolar contribution to J (Hz):
0.0158 0.0420 0.0227
0.0038 -0.0168 0.0137
-0.0097 -0.0066 0.0190
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1000 0.0228 -0.0518
0.0228 0.0626 -0.0898
-0.0518 -0.0898 0.0374
Total spin-spin coupling tensor J (Hz):
0.0499 0.2096 -0.0616
0.1878 0.2002 -0.1510
-0.1270 -0.1532 0.0503
Diagonalized JT*J matrix:
J[17,21](DSO) -1.011 -0.861 2.069 iso= 0.066
J[17,21](PSO) 0.902 0.744 -1.866 iso= -0.073
J[17,21](FC) 0.102 0.102 0.102 iso= 0.102
J[17,21](SD) 0.026 -0.019 0.011 iso= 0.006
J[17,21](SD/FC) -0.054 -0.052 0.106 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.036 -0.086 0.422 iso= 0.100
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6297
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0159 1.1573 0.2273
1.4411 0.6905 0.4399
0.0092 0.1014 -1.7964
Paramagnetic contribution to J (Hz):
2.0102 -1.0493 -0.2292
-1.3455 -0.6069 -0.4302
-0.0061 -0.0838 1.7252
Fermi-contact contribution to J (Hz):
0.0843 0.0000 0.0000
0.0000 0.0843 0.0000
0.0000 0.0000 0.0843
Spin-dipolar contribution to J (Hz):
-0.0197 -0.0517 0.0087
0.0102 0.0018 -0.0030
-0.0029 -0.0025 -0.0063
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1612 -0.0569 -0.0023
-0.0569 0.1157 0.0114
-0.0023 0.0114 0.0455
Total spin-spin coupling tensor J (Hz):
-0.1023 -0.0006 0.0044
0.0488 0.2853 0.0181
-0.0021 0.0265 0.0523
Diagonalized JT*J matrix:
J[17,22](DSO) -1.830 -2.395 1.103 iso= -1.041
J[17,22](PSO) 1.756 2.357 -0.984 iso= 1.043
J[17,22](FC) 0.084 0.084 0.084 iso= 0.084
J[17,22](SD) -0.005 -0.012 -0.007 iso= -0.008
J[17,22](SD/FC) 0.042 -0.129 0.086 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,22](Total) 0.048 -0.095 0.282 iso= 0.078
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1150
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0447 0.3361 -0.1270
-0.4206 1.5484 1.4552
-0.3030 1.6248 -4.8124
Paramagnetic contribution to J (Hz):
5.5634 0.2142 0.2130
0.8619 -1.8194 -1.3459
0.3637 -1.4906 4.5562
Fermi-contact contribution to J (Hz):
17.8613 0.0000 0.0000
0.0000 17.8613 0.0000
0.0000 0.0000 17.8613
Spin-dipolar contribution to J (Hz):
0.3897 -0.0382 0.0915
0.0400 0.1730 0.0601
0.1090 0.0422 -0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6778 -0.8632 -0.4583
-0.8632 0.3994 -0.2039
-0.4583 -0.2039 0.2784
Total spin-spin coupling tensor J (Hz):
17.0919 -0.3512 -0.2809
-0.3819 18.1627 -0.0345
-0.2887 -0.0275 17.8736
Diagonalized JT*J matrix:
J[18,19](DSO) -5.277 -5.121 1.090 iso= -3.103
J[18,19](PSO) 5.135 4.820 -1.655 iso= 2.767
J[18,19](FC) 17.861 17.861 17.861 iso= 17.861
J[18,19](SD) 0.402 -0.045 0.196 iso= 0.184
J[18,19](SD/FC) -1.224 0.431 0.793 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 16.897 17.946 18.285 iso= 17.709
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4672
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6992 6.6858 1.7681
-0.0527 0.0572 0.3756
0.2031 1.9319 -1.1071
Paramagnetic contribution to J (Hz):
0.4395 -5.9750 -1.5520
1.2914 -0.1497 0.0012
0.1353 -1.6773 0.7631
Fermi-contact contribution to J (Hz):
10.6322 0.0000 0.0000
0.0000 10.6322 0.0000
0.0000 0.0000 10.6322
Spin-dipolar contribution to J (Hz):
0.0721 0.4458 0.1541
-0.3236 0.0875 -0.0209
-0.0249 0.1571 -0.1167
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0303 -0.2727 -0.0904
-0.2727 -0.1255 -0.1252
-0.0904 -0.1252 0.0954
Total spin-spin coupling tensor J (Hz):
10.4749 0.8840 0.2797
0.6424 10.5017 0.2308
0.2232 0.2865 10.2669
Diagonalized JT*J matrix:
J[18,20](DSO) -3.648 -1.605 3.503 iso= -0.583
J[18,20](PSO) 2.495 1.123 -2.565 iso= 0.351
J[18,20](FC) 10.632 10.632 10.632 iso= 10.632
J[18,20](SD) 0.018 -0.147 0.172 iso= 0.014
J[18,20](SD/FC) 0.227 0.145 -0.373 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 9.725 10.149 11.370 iso= 10.415
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7581
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5857 -1.0249 -0.1202
0.4089 -0.5167 0.0010
-1.5332 0.2749 -0.1175
Paramagnetic contribution to J (Hz):
-0.4715 1.0286 0.0795
-0.3989 0.4626 0.0004
1.4972 -0.2728 0.0601
Fermi-contact contribution to J (Hz):
-0.0200 0.0000 0.0000
0.0000 -0.0200 0.0000
0.0000 0.0000 -0.0200
Spin-dipolar contribution to J (Hz):
0.0016 -0.0047 -0.0085
-0.0008 0.0047 -0.0017
0.0078 0.0051 -0.0105
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0108 -0.0334 -0.0264
-0.0334 -0.0083 0.0163
-0.0264 0.0163 -0.0025
Total spin-spin coupling tensor J (Hz):
0.1066 -0.0345 -0.0756
-0.0243 -0.0776 0.0160
-0.0546 0.0235 -0.0905
Diagonalized JT*J matrix:
J[18,21](DSO) -0.639 -0.594 1.184 iso= -0.016
J[18,21](PSO) 0.610 0.545 -1.104 iso= 0.017
J[18,21](FC) -0.020 -0.020 -0.020 iso= -0.020
J[18,21](SD) 0.002 -0.005 -0.001 iso= -0.001
J[18,21](SD/FC) -0.027 -0.016 0.043 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.074 -0.090 0.102 iso= -0.020
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9357
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6305 -0.7630 -0.0316
1.6005 -0.4398 0.0468
0.0830 -0.0078 -0.1021
Paramagnetic contribution to J (Hz):
-0.5271 0.8089 0.0302
-1.5619 0.3935 -0.0436
-0.0755 0.0127 0.0518
Fermi-contact contribution to J (Hz):
-0.0140 0.0000 0.0000
0.0000 -0.0140 0.0000
0.0000 0.0000 -0.0140
Spin-dipolar contribution to J (Hz):
0.0069 0.0081 -0.0054
-0.0026 0.0060 -0.0008
0.0052 0.0087 0.0024
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0216 0.0042 0.0041
0.0042 -0.0250 0.0013
0.0041 0.0013 0.0034
Total spin-spin coupling tensor J (Hz):
0.1180 0.0583 -0.0027
0.0402 -0.0793 0.0037
0.0169 0.0148 -0.0585
Diagonalized JT*J matrix:
J[18,22](DSO) -0.097 -0.546 0.731 iso= 0.030
J[18,22](PSO) 0.049 0.496 -0.628 iso= -0.027
J[18,22](FC) -0.014 -0.014 -0.014 iso= -0.014
J[18,22](SD) 0.004 0.003 0.009 iso= 0.005
J[18,22](SD/FC) 0.003 -0.018 0.014 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,22](Total) -0.055 -0.078 0.113 iso= -0.007
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5531 -12.0905 -1.5973
-3.1894 -1.6686 0.4424
0.4662 -1.6157 -7.0178
Paramagnetic contribution to J (Hz):
2.7624 10.0626 1.6908
2.4350 2.8391 -0.0606
-0.0773 1.7030 5.8997
Fermi-contact contribution to J (Hz):
2.7913 0.0000 0.0000
0.0000 2.7913 0.0000
0.0000 0.0000 2.7913
Spin-dipolar contribution to J (Hz):
0.6219 -0.9745 -0.0439
1.1410 0.6364 0.4508
0.4481 -0.0393 -0.0691
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.5327 -0.1085 -1.2108
-0.1085 -1.4966 -1.2061
-1.2108 -1.2061 3.0297
Total spin-spin coupling tensor J (Hz):
3.0899 -3.1109 -1.1612
0.2781 3.1016 -0.3734
-0.3738 -1.1582 4.6336
Diagonalized JT*J matrix:
J[19,20](DSO) -8.330 -6.749 4.839 iso= -3.413
J[19,20](PSO) 8.448 5.521 -2.468 iso= 3.834
J[19,20](FC) 2.791 2.791 2.791 iso= 2.791
J[19,20](SD) 0.784 -0.164 0.569 iso= 0.396
J[19,20](SD/FC) -2.135 3.588 -1.453 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) 1.558 4.989 4.279 iso= 3.608
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7673
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.7039 -0.3746 -1.2055
2.7838 -0.7935 13.0821
1.4561 2.8942 1.9063
Paramagnetic contribution to J (Hz):
4.4797 0.2029 1.4951
-2.7217 1.5920 -11.0469
-0.9746 -1.4717 -0.6125
Fermi-contact contribution to J (Hz):
-18.9603 0.0000 0.0000
0.0000 -18.9603 0.0000
0.0000 0.0000 -18.9603
Spin-dipolar contribution to J (Hz):
-0.0894 -0.4298 0.1817
-0.1492 0.7396 0.3909
0.4548 -0.3812 0.6857
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.9526 1.7256 -1.8695
1.7256 -1.6496 0.0811
-1.8695 0.0811 -1.3009
Total spin-spin coupling tensor J (Hz):
-17.3214 1.1242 -1.3982
1.6385 -19.0718 2.5071
-0.9331 1.1224 -18.2817
Diagonalized JT*J matrix:
J[21,22](DSO) -5.397 8.666 -7.861 iso= -1.530
J[21,22](PSO) 4.036 -5.868 7.291 iso= 1.820
J[21,22](FC) -18.960 -18.960 -18.960 iso= -18.960
J[21,22](SD) -0.276 0.715 0.897 iso= 0.445
J[21,22](SD/FC) 4.091 -1.379 -2.710 iso= 0.001
--------------- --------------- --------------- ---------------
J[21,22](Total) -16.506 -16.826 -21.344 iso= -18.225
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6750
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1433 0.3344 4.7338
2.7443 -2.0455 2.2754
-0.7023 0.2148 -2.3909
Paramagnetic contribution to J (Hz):
-1.5030 -0.1395 -4.4489
-2.4989 1.7584 -2.2564
0.9809 -0.1440 2.0825
Fermi-contact contribution to J (Hz):
2.1506 0.0000 0.0000
0.0000 2.1506 0.0000
0.0000 0.0000 2.1506
Spin-dipolar contribution to J (Hz):
0.0790 -0.0527 0.0818
0.0559 -0.0396 0.0219
-0.0571 -0.1244 0.0552
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3516 0.6544 -0.1907
0.6544 0.2895 0.2174
-0.1907 0.2174 0.0621
Total spin-spin coupling tensor J (Hz):
2.5182 0.7966 0.1760
0.9556 2.1134 0.2582
0.0309 0.1639 1.9595
Diagonalized JT*J matrix:
J[21,23](DSO) -2.005 -3.024 2.736 iso= -0.764
J[21,23](PSO) 1.873 2.638 -2.172 iso= 0.779
J[21,23](FC) 2.151 2.151 2.151 iso= 2.151
J[21,23](SD) 0.020 0.047 0.028 iso= 0.032
J[21,23](SD/FC) -0.639 0.133 0.506 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) 1.398 1.944 3.249 iso= 2.197
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5020
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9998 -4.9775 -1.3245
1.8855 -2.7352 -0.1842
-1.5636 1.4790 -0.6667
Paramagnetic contribution to J (Hz):
-2.2032 4.6976 1.0728
-2.1107 2.3959 0.2355
1.2954 -1.4611 0.2958
Fermi-contact contribution to J (Hz):
5.7453 0.0000 0.0000
0.0000 5.7453 0.0000
0.0000 0.0000 5.7453
Spin-dipolar contribution to J (Hz):
0.2119 -0.0788 -0.0259
0.0429 0.2184 -0.0889
-0.0230 0.0744 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0438 0.2532 -0.4272
0.2532 -0.3436 0.0173
-0.4272 0.0173 0.3001
Total spin-spin coupling tensor J (Hz):
6.7976 -0.1055 -0.7048
0.0709 5.2807 -0.0202
-0.7184 0.1097 5.6794
Diagonalized JT*J matrix:
J[22,23](DSO) -2.439 -1.486 3.522 iso= -0.134
J[22,23](PSO) 2.142 1.078 -2.732 iso= 0.163
J[22,23](FC) 5.745 5.745 5.745 iso= 5.745
J[22,23](SD) 0.191 0.051 0.192 iso= 0.145
J[22,23](SD/FC) -0.375 -0.040 0.416 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 5.265 5.349 7.144 iso= 5.919
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 5.701 2.232 -0.561 1.091 0.173
11 H 5.701 0.000 -18.696 5.775 1.457 -0.126
12 H 2.232 -18.696 0.000 12.299 6.221 -0.299
13 H -0.561 5.775 12.299 0.000 -12.488 12.272
14 H 1.091 1.457 6.221 -12.488 0.000 2.432
15 H 0.173 -0.126 -0.299 12.272 2.432 0.000
16 H 0.000 0.000 0.000 -0.642 -0.572 4.547
17 H 0.000 0.088 0.021 -0.118 -0.345 -2.204
18 H 0.000 0.000 0.000 0.000 0.094 0.536
19 H 0.000 0.000 0.000 0.029 0.034 0.000
20 H 0.000 0.000 0.000 0.000 0.000 0.000
21 H -3.270 3.631 6.579 -0.275 -0.508 11.837
22 H -1.639 0.903 3.676 0.007 1.924 4.996
23 H 10.180 -1.712 -3.232 0.084 0.000 -0.660
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.000 0.000 0.000 -3.270
11 H 0.000 0.088 0.000 0.000 0.000 3.631
12 H 0.000 0.021 0.000 0.000 0.000 6.579
13 H -0.642 -0.118 0.000 0.029 0.000 -0.275
14 H -0.572 -0.345 0.094 0.034 0.000 -0.508
15 H 4.547 -2.204 0.536 0.000 0.000 11.837
16 H 0.000 16.092 -0.660 0.919 0.731 -0.158
17 H 16.092 0.000 11.415 -0.613 -0.753 0.100
18 H -0.660 11.415 0.000 17.709 10.415 -0.020
19 H 0.919 -0.613 17.709 0.000 3.608 0.000
20 H 0.731 -0.753 10.415 3.608 0.000 0.000
21 H -0.158 0.100 -0.020 0.000 0.000 0.000
22 H -0.111 0.078 -0.007 0.000 0.000 -18.225
23 H 0.067 0.000 0.000 0.000 0.000 2.197
22 H 23 H
10 H -1.639 10.180
11 H 0.903 -1.712
12 H 3.676 -3.232
13 H 0.007 0.084
14 H 1.924 0.000
15 H 4.996 -0.660
16 H -0.111 0.067
17 H 0.078 0.000
18 H -0.007 0.000
19 H 0.000 0.000
20 H 0.000 0.000
21 H -18.225 2.197
22 H 0.000 5.919
23 H 5.919 0.000
NMR spin-spin coupling calculation done in 5.1 sec
Maximum memory used throughout the entire PROP-calculation: 217.5 MB
--------------------------------
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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 ... 260.936 sec (= 4.349 min)
Startup calculation ... 7.473 sec (= 0.125 min) 2.9 %
SCF iterations ... 79.212 sec (= 1.320 min) 30.4 %
Property integrals ... 9.618 sec (= 0.160 min) 3.7 %
SCF Response ... 158.548 sec (= 2.642 min) 60.8 %
Property calculations ... 6.086 sec (= 0.101 min) 2.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 21 seconds 694 msec
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