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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:28:50 2026
* Host name: algochem-pc1
* Process ID: 79694
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.449462 -0.245890 0.168706
C -1.488406 0.889737 0.381353
C -0.232767 0.766684 -0.538035
C 0.762823 1.843459 -0.179561
C 2.059479 1.600374 0.115023
C 2.597026 0.238558 0.088859
C 1.812931 -0.814414 -0.233108
C 0.346520 -0.696656 -0.571932
C -0.474623 -1.684481 0.315587
C -1.955313 -1.500457 0.135971
H -3.525952 -0.045412 0.043225
H -1.968950 1.875952 0.220062
H -1.137631 0.887283 1.439949
H -0.600671 0.996076 -1.562768
H 0.372707 2.875073 -0.147562
H 2.732379 2.431219 0.379359
H 3.658987 0.082470 0.335503
H 2.233357 -1.834538 -0.241286
H 0.224236 -1.072003 -1.612240
H -0.156501 -2.724600 0.100073
H -0.201658 -1.493551 1.379913
H -2.608511 -2.374881 -0.017091
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.628812 -0.464665 0.318808
1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653
2 C 6.0000 0 12.011 -0.439866 1.448823 -1.016739
3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321
4 C 6.0000 0 12.011 3.891851 3.024269 0.217362
5 C 6.0000 0 12.011 4.907668 0.450809 0.167919
6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510
7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080795
8 C 6.0000 0 12.011 -0.896907 -3.183208 0.596373
9 C 6.0000 0 12.011 -3.695006 -2.835453 0.256948
10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081683
11 H 1.0000 0 1.008 -3.720776 3.545036 0.415857
12 H 1.0000 0 1.008 -2.149811 1.676722 2.721109
13 H 1.0000 0 1.008 -1.135104 1.882311 -2.953204
14 H 1.0000 0 1.008 0.704314 5.433101 -0.278852
15 H 1.0000 0 1.008 5.163448 4.594338 0.716885
16 H 1.0000 0 1.008 6.914483 0.155846 0.634009
17 H 1.0000 0 1.008 4.220433 -3.466774 -0.455964
18 H 1.0000 0 1.008 0.423745 -2.025792 -3.046692
19 H 1.0000 0 1.008 -0.295744 -5.148748 0.189111
20 H 1.0000 0 1.008 -0.381078 -2.822402 2.607658
21 H 1.0000 0 1.008 -4.929371 -4.487875 -0.032297
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502829353211 0.00000000 0.00000000
C 2 1 0 1.561103979136 111.80620704 0.00000000
C 3 2 1 1.509684555595 109.53397024 186.07633488
C 4 3 2 1.351734749356 123.78520219 127.00471717
C 5 4 3 1.464303298487 121.03048778 0.71666188
C 6 5 4 1.351746185827 121.04867792 0.12994447
C 7 6 5 1.509645610884 123.78955595 359.29467923
C 8 7 6 1.561334055363 109.50755403 232.50837190
C 1 2 3 1.348774692792 118.16556483 47.05605604
H 1 2 3 1.102164974015 120.21589171 227.12052916
H 2 1 3 1.108854070129 111.98491934 123.25270378
H 2 1 3 1.115201602383 109.49958933 240.58231158
H 3 2 1 1.112677744978 105.08112243 71.62320121
H 4 3 2 1.103377485022 116.14067842 308.13725898
H 5 4 3 1.101349783185 120.18044171 180.65441205
H 6 5 4 1.101343675698 118.80158825 180.01851483
H 7 6 5 1.103393799392 120.06154063 180.40208902
H 8 7 6 1.112690200338 106.87460550 119.18191812
H 9 8 7 1.108826147437 109.39669567 298.12604147
H 9 8 7 1.115237190198 107.78501871 52.96576755
H 10 1 2 1.102140161152 121.61500176 180.03658299
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839935903588 0.00000000 0.00000000
C 2 1 0 2.950058987142 111.80620704 0.00000000
C 3 2 1 2.852890358684 109.53397024 186.07633488
C 4 3 2 2.554408481988 123.78520219 127.00471717
C 5 4 3 2.767132211139 121.03048778 0.71666188
C 6 5 4 2.554430093786 121.04867792 0.12994447
C 7 6 5 2.852816763847 123.78955595 359.29467923
C 8 7 6 2.950493768200 109.50755403 232.50837190
C 1 2 3 2.548814785740 118.16556483 47.05605604
H 1 2 3 2.082789955288 120.21589171 227.12052916
H 2 1 3 2.095430515028 111.98491934 123.25270378
H 2 1 3 2.107425612613 109.49958933 240.58231158
H 3 2 1 2.102656213317 105.08112243 71.62320121
H 4 3 2 2.085081269026 116.14067842 308.13725898
H 5 4 3 2.081249467873 120.18044171 180.65441205
H 6 5 4 2.081237926396 118.80158825 180.01851483
H 7 6 5 2.085112098717 120.06154063 180.40208902
H 8 7 6 2.102679750537 106.87460550 119.18191812
H 9 8 7 2.095377748788 109.39669567 298.12604147
H 9 8 7 2.107492863838 107.78501871 52.96576755
H 10 1 2 2.082743065773 121.61500176 180.03658299
---------------------
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
---------------------------------
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
---------------------------------
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
----------------------------------
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
---------------------------------
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
************************************************************
* 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 ... 22
Number of basis functions ... 1366
Number of shells ... 430
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 ... 6946
# of shells in Aux-J ... 1598
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6946
# of shells in Aux-JK ... 1598
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6946
# of shells in Aux-C ... 1598
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 430
=> 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 ... 92665
Shell pairs after pre-screening ... 64810
Total number of primitive shell pairs ... 174673
Primitive shell pairs kept ... 95863
la=0 lb=0: 9410 shell pairs
la=1 lb=0: 15254 shell pairs
la=1 lb=1: 6281 shell pairs
la=2 lb=0: 9416 shell pairs
la=2 lb=1: 7728 shell pairs
la=2 lb=2: 2401 shell pairs
la=3 lb=0: 4544 shell pairs
la=3 lb=1: 3724 shell pairs
la=3 lb=2: 2292 shell pairs
la=3 lb=3: 588 shell pairs
la=4 lb=0: 1193 shell pairs
la=4 lb=1: 988 shell pairs
la=4 lb=2: 630 shell pairs
la=4 lb=3: 314 shell pairs
la=4 lb=4: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 1366 fit in memory
:Max Core in MB = 4096.00
MB in use = 86.06
MB left = 4009.94
MB needed = 28.49
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.9 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636858887622 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.698e-06
Time for diagonalization ... 0.458 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.248 sec
Total time needed ... 0.722 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 ... 102574
Total number of batches ... 1615
Average number of points per batch ... 63
Average number of grid points per atom ... 4662
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 10.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 180.0 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 .... 6946
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 72
Basis Dimension Dim .... 1366
Nuclear Repulsion ENuc .... 502.6368588876 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.5 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.7 sec)
promolecular density results
# of electrons = 71.993957398
EX = -54.616728125
EC = -2.371983097
EX+EC = -56.988711222
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.4 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 2.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 3.6 sec
Maximum memory used throughout the entire GUESS-calculation: 152.5 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 -387.6444228684475206 0.00e+00 7.48e-04 2.57e-02 1.37e-01 0.700 9.3
2 -387.7571648590325708 -1.13e-01 6.00e-04 1.63e-02 6.20e-02 0.700 8.7
***Turning on AO-DIIS***
3 -387.7970953267059144 -3.99e-02 2.81e-04 6.60e-03 1.92e-02 0.700 8.1
4 -387.8206614783295549 -2.36e-02 5.21e-04 1.24e-02 9.99e-03 0.000 7.8
5 -387.8738851614343162 -5.32e-02 1.34e-04 4.38e-03 5.50e-03 0.000 8.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -387.8744257370271384 -5.41e-04 6.83e-05 2.79e-03 1.46e-03 7.9
*** Restarting incremental Fock matrix formation ***
7 -387.8744666082730532 -4.09e-05 9.31e-05 3.49e-03 2.60e-04 9.9
8 -387.8744670356539359 -4.27e-07 3.19e-05 1.20e-03 6.76e-04 8.9
9 -387.8744700056545867 -2.97e-06 3.73e-05 1.35e-03 3.50e-04 7.1
10 -387.8744708306170992 -8.25e-07 4.44e-06 1.42e-04 7.32e-05 6.7
11 -387.8744721180832471 -1.29e-06 9.39e-06 3.14e-04 3.73e-05 6.5
12 -387.8744721216161793 -3.53e-09 2.78e-06 6.63e-05 2.25e-05 6.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -387.87447186432036 Eh -10554.60096 eV
Components:
Nuclear Repulsion : 502.63685888762183 Eh 13677.44428 eV
Electronic Energy : -890.51133075194218 Eh -24232.04524 eV
One Electron Energy: -1519.04306081444088 Eh -41335.26313 eV
Two Electron Energy: 628.53173006249870 Eh 17103.21789 eV
Virial components:
Potential Energy : -773.54592157050365 Eh -21049.25465 eV
Kinetic Energy : 385.67144970618330 Eh 10494.65368 eV
Virial Ratio : 2.00571217330143
DFT components:
N(Alpha) : 35.999976136053 electrons
N(Beta) : 35.999976136053 electrons
N(Total) : 71.999952272107 electrons
E(X) : -55.790996823561 Eh
E(C) : -2.366089295099 Eh
E(XC) : -58.157086118660 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.5329e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.6338e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7760e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4636e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2467e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.7481e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.902643 -269.4646
1 2.0000 -9.902558 -269.4623
2 2.0000 -9.891973 -269.1743
3 2.0000 -9.891922 -269.1729
4 2.0000 -9.888032 -269.0670
5 2.0000 -9.888018 -269.0667
6 2.0000 -9.885740 -269.0047
7 2.0000 -9.885524 -268.9988
8 2.0000 -9.884676 -268.9757
9 2.0000 -9.884074 -268.9593
10 2.0000 -0.777695 -21.1621
11 2.0000 -0.730984 -19.8911
12 2.0000 -0.694969 -18.9111
13 2.0000 -0.664636 -18.0857
14 2.0000 -0.640722 -17.4349
15 2.0000 -0.565775 -15.3955
16 2.0000 -0.543164 -14.7803
17 2.0000 -0.530719 -14.4416
18 2.0000 -0.457066 -12.4374
19 2.0000 -0.456741 -12.4286
20 2.0000 -0.440958 -11.9991
21 2.0000 -0.418454 -11.3867
22 2.0000 -0.409393 -11.1401
23 2.0000 -0.373028 -10.1506
24 2.0000 -0.371136 -10.0991
25 2.0000 -0.368091 -10.0163
26 2.0000 -0.342736 -9.3263
27 2.0000 -0.334850 -9.1117
28 2.0000 -0.327470 -8.9109
29 2.0000 -0.307788 -8.3753
30 2.0000 -0.303937 -8.2706
31 2.0000 -0.280376 -7.6294
32 2.0000 -0.271447 -7.3864
33 2.0000 -0.268118 -7.2958
34 2.0000 -0.217484 -5.9180
35 2.0000 -0.186626 -5.0784
36 0.0000 -0.068541 -1.8651
37 0.0000 -0.031051 -0.8449
38 0.0000 -0.015374 -0.4184
39 0.0000 0.003467 0.0943
40 0.0000 0.004195 0.1142
41 0.0000 0.006840 0.1861
42 0.0000 0.021495 0.5849
43 0.0000 0.027881 0.7587
44 0.0000 0.031835 0.8663
45 0.0000 0.038214 1.0398
46 0.0000 0.042491 1.1562
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.132351
1 C : -0.212808
2 C : 0.017699
3 C : -0.173434
4 C : -0.090081
5 C : -0.088318
6 C : -0.173233
7 C : 0.016211
8 C : -0.213343
9 C : -0.128303
10 H : 0.087117
11 H : 0.102927
12 H : 0.131711
13 H : 0.086034
14 H : 0.082768
15 H : 0.099351
16 H : 0.098895
17 H : 0.082013
18 H : 0.085211
19 H : 0.103699
20 H : 0.131615
21 H : 0.086623
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.181051 s : 3.181051
pz : 0.965770 p : 2.844966
px : 0.981776
py : 0.897420
dz2 : 0.006530 d : 0.097868
dxz : 0.006861
dyz : 0.020053
dx2y2 : 0.040586
dxy : 0.023837
f0 : 0.001089 f : 0.007989
f+1 : 0.000792
f-1 : 0.000734
f+2 : 0.000450
f-2 : 0.001080
f+3 : 0.001361
f-3 : 0.002483
g0 : 0.000016 g : 0.000478
g+1 : 0.000014
g-1 : 0.000044
g+2 : 0.000032
g-2 : 0.000028
g+3 : 0.000063
g-3 : 0.000020
g+4 : 0.000134
g-4 : 0.000127
1 C s : 3.261548 s : 3.261548
pz : 1.001079 p : 2.827225
px : 0.890049
py : 0.936097
dz2 : 0.033698 d : 0.116328
dxz : 0.021502
dyz : 0.011231
dx2y2 : 0.023991
dxy : 0.025906
f0 : 0.000944 f : 0.007259
f+1 : 0.001371
f-1 : 0.000506
f+2 : 0.000690
f-2 : 0.001136
f+3 : 0.001324
f-3 : 0.001288
g0 : 0.000061 g : 0.000448
g+1 : 0.000088
g-1 : 0.000025
g+2 : 0.000031
g-2 : 0.000043
g+3 : 0.000044
g-3 : 0.000021
g+4 : 0.000057
g-4 : 0.000078
2 C s : 3.133355 s : 3.133355
pz : 0.951710 p : 2.686581
px : 0.861129
py : 0.873742
dz2 : 0.034628 d : 0.152906
dxz : 0.027869
dyz : 0.025694
dx2y2 : 0.032782
dxy : 0.031933
f0 : 0.001065 f : 0.009019
f+1 : 0.001467
f-1 : 0.000758
f+2 : 0.000988
f-2 : 0.001366
f+3 : 0.001351
f-3 : 0.002024
g0 : 0.000046 g : 0.000439
g+1 : 0.000074
g-1 : 0.000032
g+2 : 0.000030
g-2 : 0.000049
g+3 : 0.000044
g-3 : 0.000033
g+4 : 0.000066
g-4 : 0.000064
3 C s : 3.212071 s : 3.212071
pz : 0.965550 p : 2.856740
px : 0.904088
py : 0.987102
dz2 : 0.010825 d : 0.096134
dxz : 0.023358
dyz : 0.006834
dx2y2 : 0.028075
dxy : 0.027042
f0 : 0.000854 f : 0.008015
f+1 : 0.001115
f-1 : 0.000802
f+2 : 0.000727
f-2 : 0.000901
f+3 : 0.001655
f-3 : 0.001961
g0 : 0.000030 g : 0.000473
g+1 : 0.000028
g-1 : 0.000009
g+2 : 0.000044
g-2 : 0.000031
g+3 : 0.000057
g-3 : 0.000035
g+4 : 0.000107
g-4 : 0.000132
4 C s : 3.172436 s : 3.172436
pz : 0.960128 p : 2.810830
px : 0.928273
py : 0.922429
dz2 : 0.006771 d : 0.098127
dxz : 0.015345
dyz : 0.017101
dx2y2 : 0.020407
dxy : 0.038503
f0 : 0.001116 f : 0.008191
f+1 : 0.000952
f-1 : 0.000638
f+2 : 0.001069
f-2 : 0.000604
f+3 : 0.001520
f-3 : 0.002292
g0 : 0.000019 g : 0.000497
g+1 : 0.000027
g-1 : 0.000027
g+2 : 0.000044
g-2 : 0.000022
g+3 : 0.000073
g-3 : 0.000031
g+4 : 0.000133
g-4 : 0.000121
5 C s : 3.171515 s : 3.171515
pz : 0.960033 p : 2.810278
px : 0.969577
py : 0.880668
dz2 : 0.007053 d : 0.097841
dxz : 0.007697
dyz : 0.024436
dx2y2 : 0.038073
dxy : 0.020582
f0 : 0.001082 f : 0.008186
f+1 : 0.000740
f-1 : 0.000905
f+2 : 0.000635
f-2 : 0.001035
f+3 : 0.001410
f-3 : 0.002379
g0 : 0.000020 g : 0.000497
g+1 : 0.000020
g-1 : 0.000032
g+2 : 0.000022
g-2 : 0.000047
g+3 : 0.000081
g-3 : 0.000023
g+4 : 0.000129
g-4 : 0.000124
6 C s : 3.211239 s : 3.211239
pz : 0.965247 p : 2.857162
px : 0.909881
py : 0.982034
dz2 : 0.011072 d : 0.096347
dxz : 0.019900
dyz : 0.010245
dx2y2 : 0.028360
dxy : 0.026769
f0 : 0.000831 f : 0.008013
f+1 : 0.001070
f-1 : 0.000888
f+2 : 0.000909
f-2 : 0.000704
f+3 : 0.001230
f-3 : 0.002381
g0 : 0.000031 g : 0.000473
g+1 : 0.000021
g-1 : 0.000014
g+2 : 0.000030
g-2 : 0.000046
g+3 : 0.000071
g-3 : 0.000021
g+4 : 0.000106
g-4 : 0.000132
7 C s : 3.135462 s : 3.135462
pz : 0.957034 p : 2.686745
px : 0.835703
py : 0.894008
dz2 : 0.035850 d : 0.152127
dxz : 0.023172
dyz : 0.028149
dx2y2 : 0.031780
dxy : 0.033176
f0 : 0.001097 f : 0.009016
f+1 : 0.000998
f-1 : 0.001169
f+2 : 0.001356
f-2 : 0.000966
f+3 : 0.001295
f-3 : 0.002135
g0 : 0.000051 g : 0.000440
g+1 : 0.000040
g-1 : 0.000067
g+2 : 0.000045
g-2 : 0.000028
g+3 : 0.000049
g-3 : 0.000025
g+4 : 0.000067
g-4 : 0.000066
8 C s : 3.260798 s : 3.260798
pz : 1.004113 p : 2.828463
px : 0.890871
py : 0.933478
dz2 : 0.033280 d : 0.116378
dxz : 0.023467
dyz : 0.009697
dx2y2 : 0.027114
dxy : 0.022821
f0 : 0.000988 f : 0.007256
f+1 : 0.000962
f-1 : 0.000823
f+2 : 0.001118
f-2 : 0.000710
f+3 : 0.001103
f-3 : 0.001552
g0 : 0.000062 g : 0.000448
g+1 : 0.000065
g-1 : 0.000051
g+2 : 0.000040
g-2 : 0.000028
g+3 : 0.000041
g-3 : 0.000026
g+4 : 0.000059
g-4 : 0.000076
9 C s : 3.178843 s : 3.178843
pz : 0.966155 p : 2.843598
px : 0.916414
py : 0.961028
dz2 : 0.006101 d : 0.097415
dxz : 0.015254
dyz : 0.012025
dx2y2 : 0.023256
dxy : 0.040779
f0 : 0.001107 f : 0.007971
f+1 : 0.000805
f-1 : 0.000684
f+2 : 0.001130
f-2 : 0.000400
f+3 : 0.001485
f-3 : 0.002360
g0 : 0.000015 g : 0.000477
g+1 : 0.000024
g-1 : 0.000036
g+2 : 0.000028
g-2 : 0.000031
g+3 : 0.000069
g-3 : 0.000014
g+4 : 0.000138
g-4 : 0.000123
10 H s : 0.864862 s : 0.864862
pz : 0.018764 p : 0.044218
px : 0.014365
py : 0.011089
dz2 : 0.000265 d : 0.003775
dxz : 0.001324
dyz : 0.000136
dx2y2 : 0.000661
dxy : 0.001388
f0 : 0.000006 f : 0.000029
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000007
11 H s : 0.855191 s : 0.855191
pz : 0.014158 p : 0.037783
px : 0.013075
py : 0.010550
dz2 : 0.000314 d : 0.004062
dxz : 0.000458
dyz : 0.001220
dx2y2 : 0.001146
dxy : 0.000925
f0 : 0.000005 f : 0.000038
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000013
12 H s : 0.821514 s : 0.821514
pz : 0.012524 p : 0.042577
px : 0.014387
py : 0.015666
dz2 : 0.000803 d : 0.004160
dxz : 0.001332
dyz : 0.001445
dx2y2 : 0.000157
dxy : 0.000424
f0 : 0.000008 f : 0.000037
f+1 : 0.000009
f-1 : 0.000011
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.856553 s : 0.856553
pz : 0.017845 p : 0.052752
px : 0.018103
py : 0.016804
dz2 : 0.000991 d : 0.004620
dxz : 0.001426
dyz : 0.001396
dx2y2 : 0.000321
dxy : 0.000486
f0 : 0.000011 f : 0.000041
f+1 : 0.000009
f-1 : 0.000008
f+2 : 0.000005
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000000
14 H s : 0.868570 s : 0.868570
pz : 0.017882 p : 0.044849
px : 0.012414
py : 0.014553
dz2 : 0.000222 d : 0.003785
dxz : 0.000305
dyz : 0.001217
dx2y2 : 0.000945
dxy : 0.001096
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000000
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000003
f-3 : 0.000008
15 H s : 0.853517 s : 0.853517
pz : 0.018022 p : 0.043382
px : 0.012251
py : 0.013109
dz2 : 0.000421 d : 0.003723
dxz : 0.000643
dyz : 0.000707
dx2y2 : 0.001414
dxy : 0.000539
f0 : 0.000003 f : 0.000027
f+1 : 0.000003
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000003
f-3 : 0.000007
16 H s : 0.853903 s : 0.853903
pz : 0.017991 p : 0.043448
px : 0.013995
py : 0.011462
dz2 : 0.000403 d : 0.003728
dxz : 0.001250
dyz : 0.000112
dx2y2 : 0.000571
dxy : 0.001393
f0 : 0.000003 f : 0.000027
f+1 : 0.000006
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000008
17 H s : 0.869137 s : 0.869137
pz : 0.017895 p : 0.045024
px : 0.012663
py : 0.014466
dz2 : 0.000227 d : 0.003798
dxz : 0.000194
dyz : 0.001326
dx2y2 : 0.001029
dxy : 0.001021
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000009
18 H s : 0.857262 s : 0.857262
pz : 0.017966 p : 0.052870
px : 0.018134
py : 0.016771
dz2 : 0.000916 d : 0.004616
dxz : 0.001630
dyz : 0.001344
dx2y2 : 0.000470
dxy : 0.000257
f0 : 0.000011 f : 0.000041
f+1 : 0.000012
f-1 : 0.000008
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000001
19 H s : 0.854537 s : 0.854537
pz : 0.014017 p : 0.037678
px : 0.013691
py : 0.009969
dz2 : 0.000393 d : 0.004049
dxz : 0.000162
dyz : 0.001438
dx2y2 : 0.000831
dxy : 0.001224
f0 : 0.000004 f : 0.000038
f+1 : 0.000001
f-1 : 0.000006
f+2 : 0.000007
f-2 : 0.000002
f+3 : 0.000007
f-3 : 0.000010
20 H s : 0.821670 s : 0.821670
pz : 0.012484 p : 0.042512
px : 0.014366
py : 0.015662
dz2 : 0.000775 d : 0.004166
dxz : 0.001294
dyz : 0.001547
dx2y2 : 0.000412
dxy : 0.000138
f0 : 0.000008 f : 0.000037
f+1 : 0.000009
f-1 : 0.000013
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
21 H s : 0.865299 s : 0.865299
pz : 0.018723 p : 0.044270
px : 0.012910
py : 0.012638
dz2 : 0.000289 d : 0.003779
dxz : 0.000427
dyz : 0.001016
dx2y2 : 0.001432
dxy : 0.000615
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.103882
1 C : 0.134771
2 C : 0.014567
3 C : 0.115360
4 C : 0.073471
5 C : 0.073450
6 C : 0.115329
7 C : 0.014816
8 C : 0.134769
9 C : 0.103924
10 H : -0.094196
11 H : -0.062664
12 H : -0.055668
13 H : -0.057166
14 H : -0.083739
15 H : -0.088636
16 H : -0.088654
17 H : -0.083695
18 H : -0.057192
19 H : -0.062728
20 H : -0.055786
21 H : -0.094213
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.605172 s : 2.605172
pz : 0.784709 p : 2.723687
px : 0.947487
py : 0.991490
dz2 : 0.042949 d : 0.515014
dxz : 0.031248
dyz : 0.095307
dx2y2 : 0.191566
dxy : 0.153944
f0 : 0.002683 f : 0.049788
f+1 : 0.003580
f-1 : 0.003975
f+2 : 0.003885
f-2 : 0.008142
f+3 : 0.009913
f-3 : 0.017611
g0 : 0.000118 g : 0.002458
g+1 : 0.000148
g-1 : 0.000428
g+2 : 0.000291
g-2 : 0.000367
g+3 : 0.000116
g-3 : 0.000059
g+4 : 0.000571
g-4 : 0.000359
1 C s : 2.537525 s : 2.537525
pz : 0.905378 p : 2.724730
px : 0.895093
py : 0.924259
dz2 : 0.139388 d : 0.548255
dxz : 0.102620
dyz : 0.051907
dx2y2 : 0.118298
dxy : 0.136042
f0 : 0.006530 f : 0.053274
f+1 : 0.008731
f-1 : 0.004472
f+2 : 0.006842
f-2 : 0.008350
f+3 : 0.009328
f-3 : 0.009021
g0 : 0.000075 g : 0.001445
g+1 : 0.000219
g-1 : 0.000100
g+2 : 0.000157
g-2 : 0.000113
g+3 : 0.000171
g-3 : 0.000178
g+4 : 0.000108
g-4 : 0.000324
2 C s : 2.543356 s : 2.543356
pz : 0.918277 p : 2.711357
px : 0.891279
py : 0.901801
dz2 : 0.136519 d : 0.662024
dxz : 0.116348
dyz : 0.098498
dx2y2 : 0.149382
dxy : 0.161278
f0 : 0.007656 f : 0.066760
f+1 : 0.009574
f-1 : 0.006784
f+2 : 0.008799
f-2 : 0.009587
f+3 : 0.010434
f-3 : 0.013926
g0 : 0.000105 g : 0.001937
g+1 : 0.000229
g-1 : 0.000170
g+2 : 0.000138
g-2 : 0.000195
g+3 : 0.000214
g-3 : 0.000257
g+4 : 0.000310
g-4 : 0.000319
3 C s : 2.601254 s : 2.601254
pz : 0.783253 p : 2.708752
px : 0.993148
py : 0.932350
dz2 : 0.055382 d : 0.524220
dxz : 0.105375
dyz : 0.034085
dx2y2 : 0.157181
dxy : 0.172197
f0 : 0.002584 f : 0.047930
f+1 : 0.004694
f-1 : 0.003850
f+2 : 0.005562
f-2 : 0.005971
f+3 : 0.010753
f-3 : 0.014515
g0 : 0.000269 g : 0.002484
g+1 : 0.000282
g-1 : 0.000138
g+2 : 0.000292
g-2 : 0.000306
g+3 : 0.000180
g-3 : 0.000199
g+4 : 0.000288
g-4 : 0.000529
4 C s : 2.604547 s : 2.604547
pz : 0.805919 p : 2.748744
px : 0.996584
py : 0.946240
dz2 : 0.040404 d : 0.520774
dxz : 0.067587
dyz : 0.071978
dx2y2 : 0.138677
dxy : 0.202128
f0 : 0.003375 f : 0.049937
f+1 : 0.003828
f-1 : 0.002926
f+2 : 0.008883
f-2 : 0.003803
f+3 : 0.010569
f-3 : 0.016554
g0 : 0.000201 g : 0.002527
g+1 : 0.000273
g-1 : 0.000269
g+2 : 0.000328
g-2 : 0.000203
g+3 : 0.000218
g-3 : 0.000133
g+4 : 0.000541
g-4 : 0.000361
5 C s : 2.604533 s : 2.604533
pz : 0.806754 p : 2.748748
px : 0.956288
py : 0.985706
dz2 : 0.041523 d : 0.520803
dxz : 0.033037
dyz : 0.106142
dx2y2 : 0.201274
dxy : 0.138828
f0 : 0.003329 f : 0.049938
f+1 : 0.002399
f-1 : 0.004409
f+2 : 0.004182
f-2 : 0.008640
f+3 : 0.009729
f-3 : 0.017251
g0 : 0.000218 g : 0.002527
g+1 : 0.000169
g-1 : 0.000354
g+2 : 0.000200
g-2 : 0.000326
g+3 : 0.000211
g-3 : 0.000161
g+4 : 0.000486
g-4 : 0.000401
6 C s : 2.601231 s : 2.601231
pz : 0.784421 p : 2.708729
px : 0.937716
py : 0.986592
dz2 : 0.055968 d : 0.524291
dxz : 0.097071
dyz : 0.042294
dx2y2 : 0.176889
dxy : 0.152068
f0 : 0.002600 f : 0.047936
f+1 : 0.004712
f-1 : 0.003775
f+2 : 0.006030
f-2 : 0.005646
f+3 : 0.008985
f-3 : 0.016189
g0 : 0.000288 g : 0.002484
g+1 : 0.000192
g-1 : 0.000211
g+2 : 0.000295
g-2 : 0.000295
g+3 : 0.000216
g-3 : 0.000181
g+4 : 0.000257
g-4 : 0.000549
7 C s : 2.543374 s : 2.543374
pz : 0.919242 p : 2.711331
px : 0.908201
py : 0.883887
dz2 : 0.139833 d : 0.661793
dxz : 0.097587
dyz : 0.110721
dx2y2 : 0.163512
dxy : 0.150138
f0 : 0.007811 f : 0.066750
f+1 : 0.007525
f-1 : 0.008349
f+2 : 0.009573
f-2 : 0.008816
f+3 : 0.010215
f-3 : 0.014460
g0 : 0.000107 g : 0.001937
g+1 : 0.000156
g-1 : 0.000236
g+2 : 0.000179
g-2 : 0.000153
g+3 : 0.000269
g-3 : 0.000198
g+4 : 0.000310
g-4 : 0.000329
8 C s : 2.537532 s : 2.537532
pz : 0.907021 p : 2.724838
px : 0.907179
py : 0.910638
dz2 : 0.137965 d : 0.548156
dxz : 0.105565
dyz : 0.048698
dx2y2 : 0.140519
dxy : 0.115409
f0 : 0.006713 f : 0.053260
f+1 : 0.007336
f-1 : 0.005343
f+2 : 0.008283
f-2 : 0.006940
f+3 : 0.007751
f-3 : 0.010893
g0 : 0.000073 g : 0.001444
g+1 : 0.000224
g-1 : 0.000096
g+2 : 0.000097
g-2 : 0.000164
g+3 : 0.000169
g-3 : 0.000177
g+4 : 0.000133
g-4 : 0.000311
9 C s : 2.605168 s : 2.605168
pz : 0.785230 p : 2.723774
px : 0.928961
py : 1.009583
dz2 : 0.041182 d : 0.514900
dxz : 0.079259
dyz : 0.049084
dx2y2 : 0.149991
dxy : 0.195384
f0 : 0.002792 f : 0.049776
f+1 : 0.004036
f-1 : 0.003326
f+2 : 0.008734
f-2 : 0.003337
f+3 : 0.010303
f-3 : 0.017249
g0 : 0.000109 g : 0.002457
g+1 : 0.000225
g-1 : 0.000364
g+2 : 0.000368
g-2 : 0.000285
g+3 : 0.000134
g-3 : 0.000039
g+4 : 0.000605
g-4 : 0.000328
10 H s : 0.802680 s : 0.802680
pz : 0.068525 p : 0.231207
px : 0.109459
py : 0.053223
dz2 : 0.004679 d : 0.058680
dxz : 0.018168
dyz : 0.001210
dx2y2 : 0.014240
dxy : 0.020382
f0 : 0.000194 f : 0.001630
f+1 : 0.000173
f-1 : 0.000038
f+2 : 0.000285
f-2 : 0.000085
f+3 : 0.000368
f-3 : 0.000487
11 H s : 0.771869 s : 0.771869
pz : 0.063857 p : 0.227432
px : 0.064676
py : 0.098898
dz2 : 0.005976 d : 0.061701
dxz : 0.005240
dyz : 0.016123
dx2y2 : 0.017717
dxy : 0.016645
f0 : 0.000181 f : 0.001663
f+1 : 0.000076
f-1 : 0.000217
f+2 : 0.000113
f-2 : 0.000252
f+3 : 0.000290
f-3 : 0.000535
12 H s : 0.756378 s : 0.756378
pz : 0.108245 p : 0.235220
px : 0.066835
py : 0.060141
dz2 : 0.018970 d : 0.062427
dxz : 0.019071
dyz : 0.019080
dx2y2 : 0.001554
dxy : 0.003752
f0 : 0.000523 f : 0.001643
f+1 : 0.000422
f-1 : 0.000417
f+2 : 0.000084
f-2 : 0.000183
f+3 : 0.000004
f-3 : 0.000011
13 H s : 0.755340 s : 0.755340
pz : 0.107772 p : 0.235080
px : 0.067378
py : 0.059931
dz2 : 0.019774 d : 0.065036
dxz : 0.019809
dyz : 0.017986
dx2y2 : 0.003211
dxy : 0.004256
f0 : 0.000524 f : 0.001709
f+1 : 0.000413
f-1 : 0.000357
f+2 : 0.000176
f-2 : 0.000208
f+3 : 0.000019
f-3 : 0.000012
14 H s : 0.791950 s : 0.791950
pz : 0.065679 p : 0.230759
px : 0.059357
py : 0.105723
dz2 : 0.004433 d : 0.059389
dxz : 0.003042
dyz : 0.016460
dx2y2 : 0.017359
dxy : 0.018095
f0 : 0.000210 f : 0.001640
f+1 : 0.000051
f-1 : 0.000140
f+2 : 0.000182
f-2 : 0.000183
f+3 : 0.000340
f-3 : 0.000534
15 H s : 0.798408 s : 0.798408
pz : 0.069092 p : 0.229608
px : 0.074015
py : 0.086502
dz2 : 0.006209 d : 0.058985
dxz : 0.008439
dyz : 0.010663
dx2y2 : 0.020463
dxy : 0.013211
f0 : 0.000138 f : 0.001636
f+1 : 0.000130
f-1 : 0.000174
f+2 : 0.000092
f-2 : 0.000304
f+3 : 0.000324
f-3 : 0.000474
16 H s : 0.798396 s : 0.798396
pz : 0.068622 p : 0.229631
px : 0.108482
py : 0.052528
dz2 : 0.006013 d : 0.058992
dxz : 0.017753
dyz : 0.001357
dx2y2 : 0.013584
dxy : 0.020286
f0 : 0.000144 f : 0.001636
f+1 : 0.000267
f-1 : 0.000027
f+2 : 0.000301
f-2 : 0.000088
f+3 : 0.000313
f-3 : 0.000495
17 H s : 0.791911 s : 0.791911
pz : 0.065527 p : 0.230755
px : 0.060299
py : 0.104929
dz2 : 0.004460 d : 0.059390
dxz : 0.002428
dyz : 0.017021
dx2y2 : 0.017531
dxy : 0.017950
f0 : 0.000209 f : 0.001640
f+1 : 0.000057
f-1 : 0.000136
f+2 : 0.000205
f-2 : 0.000157
f+3 : 0.000338
f-3 : 0.000538
18 H s : 0.755381 s : 0.755381
pz : 0.109187 p : 0.235082
px : 0.061446
py : 0.064449
dz2 : 0.019652 d : 0.065021
dxz : 0.020203
dyz : 0.018757
dx2y2 : 0.003916
dxy : 0.002492
f0 : 0.000526 f : 0.001709
f+1 : 0.000433
f-1 : 0.000392
f+2 : 0.000196
f-2 : 0.000139
f+3 : 0.000007
f-3 : 0.000016
19 H s : 0.771837 s : 0.771837
pz : 0.064829 p : 0.227506
px : 0.060262
py : 0.102415
dz2 : 0.006832 d : 0.061722
dxz : 0.001832
dyz : 0.019037
dx2y2 : 0.015890
dxy : 0.018132
f0 : 0.000158 f : 0.001663
f+1 : 0.000051
f-1 : 0.000285
f+2 : 0.000262
f-2 : 0.000102
f+3 : 0.000350
f-3 : 0.000457
20 H s : 0.756401 s : 0.756401
pz : 0.108964 p : 0.235309
px : 0.063244
py : 0.063101
dz2 : 0.018712 d : 0.062434
dxz : 0.018999
dyz : 0.019856
dx2y2 : 0.003578
dxy : 0.001288
f0 : 0.000510 f : 0.001642
f+1 : 0.000423
f-1 : 0.000450
f+2 : 0.000173
f-2 : 0.000073
f+3 : 0.000007
f-3 : 0.000005
21 H s : 0.802687 s : 0.802687
pz : 0.068916 p : 0.231213
px : 0.073815
py : 0.088482
dz2 : 0.004885 d : 0.058683
dxz : 0.006481
dyz : 0.012866
dx2y2 : 0.020653
dxy : 0.013798
f0 : 0.000185 f : 0.001630
f+1 : 0.000088
f-1 : 0.000137
f+2 : 0.000074
f-2 : 0.000300
f+3 : 0.000308
f-3 : 0.000539
*****************************
* 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 6.1324 6.0000 -0.1324 3.9402 3.9402 0.0000
1 C 6.2128 6.0000 -0.2128 3.8757 3.8757 -0.0000
2 C 5.9823 6.0000 0.0177 3.8252 3.8252 -0.0000
3 C 6.1734 6.0000 -0.1734 3.9397 3.9397 -0.0000
4 C 6.0901 6.0000 -0.0901 3.9384 3.9384 0.0000
5 C 6.0883 6.0000 -0.0883 3.9381 3.9381 0.0000
6 C 6.1732 6.0000 -0.1732 3.9402 3.9402 -0.0000
7 C 5.9838 6.0000 0.0162 3.8278 3.8278 -0.0000
8 C 6.2133 6.0000 -0.2133 3.8763 3.8763 -0.0000
9 C 6.1283 6.0000 -0.1283 3.9386 3.9386 -0.0000
10 H 0.9129 1.0000 0.0871 1.0343 1.0343 0.0000
11 H 0.8971 1.0000 0.1029 1.0019 1.0019 -0.0000
12 H 0.8683 1.0000 0.1317 1.0131 1.0131 -0.0000
13 H 0.9140 1.0000 0.0860 1.0664 1.0664 -0.0000
14 H 0.9172 1.0000 0.0828 1.0424 1.0424 0.0000
15 H 0.9006 1.0000 0.0994 1.0226 1.0226 -0.0000
16 H 0.9011 1.0000 0.0989 1.0228 1.0228 -0.0000
17 H 0.9180 1.0000 0.0820 1.0429 1.0429 -0.0000
18 H 0.9148 1.0000 0.0852 1.0669 1.0669 0.0000
19 H 0.8963 1.0000 0.1037 1.0014 1.0014 -0.0000
20 H 0.8684 1.0000 0.1316 1.0129 1.0129 -0.0000
21 H 0.9134 1.0000 0.0866 1.0345 1.0345 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0192 B( 0-C , 9-C ) : 1.8311 B( 0-C , 10-H ) : 0.9884
B( 1-C , 2-C ) : 0.8743 B( 1-C , 11-H ) : 0.9734 B( 1-C , 12-H ) : 0.9515
B( 2-C , 3-C ) : 0.9638 B( 2-C , 7-C ) : 0.9298 B( 2-C , 13-H ) : 0.9801
B( 3-C , 4-C ) : 1.7847 B( 3-C , 14-H ) : 0.9974 B( 4-C , 5-C ) : 1.1052
B( 4-C , 15-H ) : 0.9870 B( 5-C , 6-C ) : 1.7843 B( 5-C , 16-H ) : 0.9873
B( 6-C , 7-C ) : 0.9647 B( 6-C , 17-H ) : 0.9978 B( 7-C , 8-C ) : 0.8744
B( 7-C , 18-H ) : 0.9799 B( 8-C , 9-C ) : 1.0194 B( 8-C , 19-H ) : 0.9731
B( 8-C , 20-H ) : 0.9517 B( 9-C , 21-H ) : 0.9884
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 43 sec
Total time .... 103.528 sec
Sum of individual times .... 97.863 sec ( 94.5%)
SCF preparation .... 1.358 sec ( 1.3%)
Fock matrix formation .... 86.479 sec ( 83.5%)
Startup .... 0.307 sec ( 0.4% of F)
Split-RI-J .... 69.095 sec ( 79.9% of F)
XC integration .... 21.519 sec ( 24.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.168 sec ( 10.1% of XC)
Density eval. .... 7.213 sec ( 33.5% of XC)
XC-Functional eval. .... 0.065 sec ( 0.3% of XC)
XC-Potential eval. .... 10.678 sec ( 49.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.917 sec ( 0.9%)
Total Energy calculation .... 0.376 sec ( 0.4%)
Population analysis .... 0.370 sec ( 0.4%)
Orbital Transformation .... 1.107 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.483 sec ( 4.3%)
SOSCF solution .... 2.773 sec ( 2.7%)
Finished LeanSCF after 103.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 196.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 22
Number of basis functions ... 1366
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 ( 12 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 12 nuclei)
Geometric perturbations ... NO ( 22 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.1538, 0.0624, -0.0499)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 5.4 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 6.1 sec)
Property integrals calculated in 11.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 200.6 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.874471864320
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 22
Number of basis functions ... 1366
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 ... 0.153847 0.062425 -0.049878
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 66 perturbations)
Nucleus-orbit perturbations ... YES ( 30 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 30
Total number of triplet perturbations ... 70
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 ... 1366
Dimension of the CPSCF-problem ... 47880
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 30
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.4920e-17 ( 2.3 sec 30/ 30 done)
CP-SCF equations solved in 2.3 sec
Response densities calculated in 1.8 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1366
Dimension of the CPSCF-problem ... 47880
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 70
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 7.2369e-01 ( 34.0 sec 0/ 70 done)
ITERATION 1: ||err||_max = 1.0693e-01 ( 24.4 sec 0/ 70 done)
ITERATION 2: ||err||_max = 3.3206e-02 ( 24.3 sec 0/ 70 done)
ITERATION 3: ||err||_max = 5.2117e-03 ( 23.9 sec 0/ 70 done)
ITERATION 4: ||err||_max = 8.5229e-04 ( 23.9 sec 44/ 70 done)
ITERATION 5: ||err||_max = 1.3868e-04 ( 8.9 sec 68/ 70 done)
ITERATION 6: ||err||_max = 2.0731e-05 ( 0.8 sec 70/ 70 done)
CP-SCF equations solved in 140.2 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2167.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 22
Number of basis functions ... 1366
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 ... 0.153847 0.062425 -0.049878
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 ( 12 nuclei, 54 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 : -387.8744718643203555 Eh
Basis : AO
X Y Z
Electronic contribution: 1.714422048 0.697698714 -0.650170717
Nuclear contribution : -1.834283266 -0.744270176 0.594678322
-----------------------------------------
Total Dipole Moment : -0.119861218 -0.046571462 -0.055492394
-----------------------------------------
Magnitude (a.u.) : 0.140053628
Magnitude (Debye) : 0.355988030
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087891 0.038970 0.028909
Rotational constants in MHz : 2634.894392 1168.296815 866.674158
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.125760 0.000318 -0.061638
x,y,z [Debye]: -0.319657 0.000807 -0.156672
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 54
----
Number of nuclear pairs to calculate DSO terms: 54
Number of nuclear pairs to calculate PSO terms: 54
Number of nuclear pairs to calculate FC terms: 54
Number of nuclear pairs to calculate SD terms: 54
Number of nuclear pairs to calculate SD/FC terms: 54
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 sec)
Processing PSO nuclear pairs ... done ( 1.9 sec)
Processing SD/FC nuclear pairs ... done ( 3.7 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4793
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3737 -0.2311 0.1156
6.9490 1.2872 0.8083
0.0055 -0.1431 -0.7139
Paramagnetic contribution to J (Hz):
0.4875 0.9046 -0.0767
-6.2704 -0.9318 -0.7188
0.0704 0.2218 0.2737
Fermi-contact contribution to J (Hz):
7.9929 0.0000 0.0000
0.0000 7.9929 0.0000
0.0000 0.0000 7.9929
Spin-dipolar contribution to J (Hz):
0.2485 -0.0678 0.0500
0.0614 0.2829 -0.0027
0.0195 -0.0058 0.0385
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1928 0.2104 -0.0558
0.2104 -0.2398 -0.0142
-0.0558 -0.0142 0.0470
Total spin-spin coupling tensor J (Hz):
8.5480 0.8160 0.0332
0.9504 8.3914 0.0726
0.0396 0.0588 7.6383
Diagonalized JT*J matrix:
J[10,11](DSO) -2.642 -0.895 3.736 iso= 0.067
J[10,11](PSO) 2.201 0.462 -2.834 iso= -0.057
J[10,11](FC) 7.993 7.993 7.993 iso= 7.993
J[10,11](SD) 0.258 0.049 0.262 iso= 0.190
J[10,11](SD/FC) -0.237 0.035 0.202 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 7.574 7.645 9.359 iso= 8.193
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9197
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4529 0.2596 1.0025
2.3660 -3.5261 0.4421
5.4066 0.9302 -1.8317
Paramagnetic contribution to J (Hz):
-0.1267 -0.0572 -0.7298
-2.0493 3.3469 -0.2466
-5.0728 -0.7782 1.6632
Fermi-contact contribution to J (Hz):
3.6417 0.0000 0.0000
0.0000 3.6417 0.0000
0.0000 0.0000 3.6417
Spin-dipolar contribution to J (Hz):
-0.0593 -0.0464 -0.0763
0.0698 -0.0712 -0.0018
-0.0059 0.0196 -0.0238
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3329 -0.5622 -0.0989
-0.5622 -0.5641 -0.2339
-0.0989 -0.2339 0.2313
Total spin-spin coupling tensor J (Hz):
4.2415 -0.4063 0.0974
-0.1757 2.8272 -0.0401
0.2290 -0.0623 3.6807
Diagonalized JT*J matrix:
J[10,12](DSO) -2.769 -3.165 1.029 iso= -1.635
J[10,12](PSO) 2.726 2.891 -0.734 iso= 1.628
J[10,12](FC) 3.642 3.642 3.642 iso= 3.642
J[10,12](SD) -0.066 -0.006 -0.082 iso= -0.051
J[10,12](SD/FC) -0.763 0.276 0.487 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 2.770 3.637 4.342 iso= 3.583
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4959
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5738 -0.1528 0.0812
1.7680 -1.3021 -0.1382
-3.8200 -0.4726 -0.6201
Paramagnetic contribution to J (Hz):
-0.4111 0.2110 -0.2299
-1.6395 1.1796 0.0582
3.6448 0.4112 0.5286
Fermi-contact contribution to J (Hz):
-0.4276 0.0000 0.0000
0.0000 -0.4276 0.0000
0.0000 0.0000 -0.4276
Spin-dipolar contribution to J (Hz):
-0.0137 -0.0446 0.0329
0.0283 -0.0555 -0.0263
0.0078 -0.0202 -0.0079
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0461 -0.0379 0.0019
-0.0379 0.1478 0.0848
0.0019 0.0848 -0.1017
Total spin-spin coupling tensor J (Hz):
-0.3247 -0.0243 -0.1139
0.1190 -0.4578 -0.0215
-0.1655 0.0032 -0.6287
Diagonalized JT*J matrix:
J[10,13](DSO) 1.943 -1.490 -1.802 iso= -0.449
J[10,13](PSO) -1.671 1.334 1.634 iso= 0.432
J[10,13](FC) -0.428 -0.428 -0.428 iso= -0.428
J[10,13](SD) -0.029 -0.055 0.008 iso= -0.026
J[10,13](SD/FC) -0.076 0.172 -0.096 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.261 -0.467 -0.683 iso= -0.470
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8750
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1714 0.0134 0.1101
2.4583 -0.6660 0.0222
-0.0976 -0.0137 -1.1688
Paramagnetic contribution to J (Hz):
0.2433 0.0712 -0.1210
-2.3687 0.6815 -0.0324
0.0993 0.0134 1.1130
Fermi-contact contribution to J (Hz):
0.0813 0.0000 0.0000
0.0000 0.0813 0.0000
0.0000 0.0000 0.0813
Spin-dipolar contribution to J (Hz):
0.0112 -0.0149 0.0028
0.0217 0.0112 -0.0012
0.0033 -0.0005 0.0052
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0605 -0.0544 0.0035
-0.0544 0.0064 -0.0014
0.0035 -0.0014 0.0542
Total spin-spin coupling tensor J (Hz):
0.1038 0.0152 -0.0047
0.0570 0.1144 -0.0129
0.0085 -0.0023 0.0849
Diagonalized JT*J matrix:
J[10,14](DSO) -1.592 -1.215 0.801 iso= -0.669
J[10,14](PSO) 1.544 1.164 -0.670 iso= 0.679
J[10,14](FC) 0.081 0.081 0.081 iso= 0.081
J[10,14](SD) 0.005 0.008 0.014 iso= 0.009
J[10,14](SD/FC) 0.033 0.049 -0.081 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.071 0.087 0.145 iso= 0.101
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2259
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3070 -0.5137 0.0159
-1.2651 -1.7311 0.1433
-2.8399 0.5934 -1.3522
Paramagnetic contribution to J (Hz):
-0.2355 0.4691 -0.0594
1.2029 1.6353 -0.1100
2.7476 -0.5733 1.2861
Fermi-contact contribution to J (Hz):
0.1953 0.0000 0.0000
0.0000 0.1953 0.0000
0.0000 0.0000 0.1953
Spin-dipolar contribution to J (Hz):
-0.0145 0.0422 0.0023
-0.0370 0.0292 0.0279
-0.0158 0.0053 0.0092
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0340 0.0204 0.0323
0.0204 -0.0057 -0.0190
0.0323 -0.0190 0.0397
Total spin-spin coupling tensor J (Hz):
0.2182 0.0179 -0.0089
-0.0788 0.1230 0.0422
-0.0758 0.0063 0.1781
Diagonalized JT*J matrix:
J[10,18](DSO) -1.914 -2.196 1.333 iso= -0.925
J[10,18](PSO) 1.805 2.103 -1.223 iso= 0.895
J[10,18](FC) 0.195 0.195 0.195 iso= 0.195
J[10,18](SD) 0.019 0.006 -0.001 iso= 0.008
J[10,18](SD/FC) 0.008 0.043 -0.052 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,18](Total) 0.114 0.152 0.253 iso= 0.173
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3052
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7522 -1.0234 0.1836
-3.2474 -1.5065 -0.1725
-0.1315 0.1155 -2.7524
Paramagnetic contribution to J (Hz):
0.8155 0.8749 -0.1914
3.0937 1.4976 0.1670
0.1366 -0.1216 2.6656
Fermi-contact contribution to J (Hz):
1.0397 0.0000 0.0000
0.0000 1.0397 0.0000
0.0000 0.0000 1.0397
Spin-dipolar contribution to J (Hz):
0.0577 0.0007 0.0009
0.0343 0.0350 0.0129
0.0026 -0.0065 0.0103
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1665 0.1385 -0.0343
0.1385 -0.0800 -0.0141
-0.0343 -0.0141 0.2466
Total spin-spin coupling tensor J (Hz):
0.9943 -0.0094 -0.0412
0.0191 0.9859 -0.0067
-0.0265 -0.0267 1.2097
Diagonalized JT*J matrix:
J[10,19](DSO) 0.105 -2.362 -2.753 iso= -1.670
J[10,19](PSO) 0.003 2.307 2.668 iso= 1.660
J[10,19](FC) 1.040 1.040 1.040 iso= 1.040
J[10,19](SD) 0.026 0.066 0.011 iso= 0.034
J[10,19](SD/FC) -0.190 -0.061 0.251 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) 0.984 0.990 1.216 iso= 1.063
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8646
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2150 -1.0013 0.4963
-1.4953 -2.5592 -0.1729
2.9934 -1.0620 -2.1071
Paramagnetic contribution to J (Hz):
-0.1661 0.8991 -0.4767
1.3330 2.4717 0.1005
-2.9093 1.0216 1.9825
Fermi-contact contribution to J (Hz):
-3.7346 0.0000 0.0000
0.0000 -3.7346 0.0000
0.0000 0.0000 -3.7346
Spin-dipolar contribution to J (Hz):
0.0090 0.0705 0.0204
-0.0667 0.0513 -0.0259
0.0056 0.0162 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7704 0.3430 -0.2003
0.3430 0.9577 0.1044
-0.2003 0.1044 -0.1873
Total spin-spin coupling tensor J (Hz):
-4.4471 0.3113 -0.1604
0.1141 -2.8130 0.0061
-0.1107 0.0801 -4.0399
Diagonalized JT*J matrix:
J[10,20](DSO) -2.867 -2.880 1.296 iso= -1.484
J[10,20](PSO) 2.744 2.740 -1.196 iso= 1.429
J[10,20](FC) -3.735 -3.735 -3.735 iso= -3.735
J[10,20](SD) 0.051 -0.000 0.017 iso= 0.022
J[10,20](SD/FC) 1.022 -0.125 -0.897 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,20](Total) -2.786 -3.999 -4.515 iso= -3.767
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5043
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7684 1.0251 -0.0288
-6.1829 2.7828 -0.4232
-0.5653 0.4653 -1.5354
Paramagnetic contribution to J (Hz):
1.8786 -2.0096 -0.1124
5.7719 -2.1677 0.4545
0.4722 -0.5189 1.0716
Fermi-contact contribution to J (Hz):
9.8881 0.0000 0.0000
0.0000 9.8881 0.0000
0.0000 0.0000 9.8881
Spin-dipolar contribution to J (Hz):
-0.0580 0.3847 0.0397
-0.4939 0.0581 -0.0442
-0.0255 0.0623 -0.1430
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1610 0.2625 0.0107
0.2625 -0.3995 -0.0157
0.0107 -0.0157 0.2386
Total spin-spin coupling tensor J (Hz):
9.1012 -0.3373 -0.0908
-0.6423 10.1617 -0.0286
-0.1080 -0.0071 9.5199
Diagonalized JT*J matrix:
J[10,21](DSO) -3.809 -1.510 3.799 iso= -0.507
J[10,21](PSO) 2.628 1.064 -2.909 iso= 0.261
J[10,21](FC) 9.888 9.888 9.888 iso= 9.888
J[10,21](SD) -0.078 -0.145 0.080 iso= -0.048
J[10,21](SD/FC) 0.265 0.238 -0.504 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,21](Total) 8.894 9.535 10.354 iso= 9.594
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7767
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4612 -4.7855 2.5413
-1.8573 -2.4816 -1.7655
7.0137 -11.3813 0.3331
Paramagnetic contribution to J (Hz):
2.0228 3.5418 -1.3860
0.8625 2.8507 0.9053
-5.6163 9.8859 0.6251
Fermi-contact contribution to J (Hz):
-14.8821 0.0000 0.0000
0.0000 -14.8821 0.0000
0.0000 0.0000 -14.8821
Spin-dipolar contribution to J (Hz):
-0.0608 -0.4719 0.0703
-0.1945 0.6487 0.6206
0.3855 -0.1943 0.6851
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.9203 1.9397 -1.2927
1.9397 -1.3547 -1.4237
-1.2927 -1.4237 -1.5655
Total spin-spin coupling tensor J (Hz):
-12.4610 0.2242 -0.0672
0.7505 -15.2190 -1.6633
0.4902 -3.1134 -14.8043
Diagonalized JT*J matrix:
J[11,12](DSO) -5.416 8.658 -7.852 iso= -1.537
J[11,12](PSO) 4.077 -5.890 7.312 iso= 1.833
J[11,12](FC) -14.882 -14.882 -14.882 iso= -14.882
J[11,12](SD) -0.280 0.667 0.886 iso= 0.424
J[11,12](SD/FC) 4.189 -1.269 -2.920 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -12.312 -12.716 -17.456 iso= -14.161
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4135
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2714 -1.6683 -0.0027
-0.1514 -0.6548 0.0426
-5.0982 5.2956 2.1451
Paramagnetic contribution to J (Hz):
0.2882 1.3544 -0.5360
-0.1227 0.3889 0.2588
4.4777 -4.9310 -1.8338
Fermi-contact contribution to J (Hz):
5.1396 0.0000 0.0000
0.0000 5.1396 0.0000
0.0000 0.0000 5.1396
Spin-dipolar contribution to J (Hz):
0.1156 -0.0264 -0.1098
-0.1463 0.0852 -0.0659
-0.0223 0.0242 0.1849
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1422 -0.1965 -0.1525
-0.1965 0.0342 0.4147
-0.1525 0.4147 0.1080
Total spin-spin coupling tensor J (Hz):
5.1298 -0.5367 -0.8009
-0.6169 4.9930 0.6501
-0.7952 0.8035 5.7438
Diagonalized JT*J matrix:
J[11,13](DSO) -1.437 -2.359 5.015 iso= 0.406
J[11,13](PSO) 1.009 1.947 -4.113 iso= -0.386
J[11,13](FC) 5.140 5.140 5.140 iso= 5.140
J[11,13](SD) 0.020 0.144 0.221 iso= 0.129
J[11,13](SD/FC) -0.251 -0.259 0.511 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 4.480 4.613 6.774 iso= 5.289
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5723
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8552 -1.5743 0.0877
4.3798 0.0984 -0.5209
-0.2551 0.2676 1.5010
Paramagnetic contribution to J (Hz):
-2.3521 1.9465 -0.2161
-3.9698 -0.2834 0.4470
0.1048 -0.3515 -1.8370
Fermi-contact contribution to J (Hz):
-0.1913 0.0000 0.0000
0.0000 -0.1913 0.0000
0.0000 0.0000 -0.1913
Spin-dipolar contribution to J (Hz):
0.1060 0.1310 0.0104
-0.0957 0.0567 0.0040
-0.0263 -0.0384 -0.0182
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2754 0.3382 -0.0045
0.3382 -0.2227 -0.0388
-0.0045 -0.0388 -0.0528
Total spin-spin coupling tensor J (Hz):
0.6932 0.8414 -0.1225
0.6525 -0.5423 -0.1086
-0.1811 -0.1611 -0.5983
Diagonalized JT*J matrix:
J[11,14](DSO) 1.460 0.378 2.617 iso= 1.485
J[11,14](PSO) -1.809 -0.528 -2.136 iso= -1.491
J[11,14](FC) -0.191 -0.191 -0.191 iso= -0.191
J[11,14](SD) -0.013 0.063 0.094 iso= 0.048
J[11,14](SD/FC) -0.053 -0.263 0.316 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) -0.607 -0.541 0.700 iso= -0.149
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7367
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8839 -1.0582 -0.0557
1.3989 -1.7818 -0.0600
0.4930 -0.0784 -1.2920
Paramagnetic contribution to J (Hz):
-0.7537 1.0883 0.0668
-1.3589 1.7358 0.0658
-0.4920 0.0667 1.2255
Fermi-contact contribution to J (Hz):
0.0613 0.0000 0.0000
0.0000 0.0613 0.0000
0.0000 0.0000 0.0613
Spin-dipolar contribution to J (Hz):
-0.0473 0.0357 -0.0036
0.0010 -0.0155 -0.0080
0.0031 -0.0192 -0.0080
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0149 -0.0021 0.0212
-0.0021 -0.0029 -0.0063
0.0212 -0.0063 0.0179
Total spin-spin coupling tensor J (Hz):
0.1293 0.0636 0.0287
0.0390 -0.0031 -0.0085
0.0252 -0.0373 0.0047
Diagonalized JT*J matrix:
J[11,15](DSO) -1.295 -1.481 0.586 iso= -0.730
J[11,15](PSO) 1.233 1.438 -0.463 iso= 0.736
J[11,15](FC) 0.061 0.061 0.061 iso= 0.061
J[11,15](SD) -0.005 -0.036 -0.030 iso= -0.024
J[11,15](SD/FC) 0.013 -0.005 -0.008 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) 0.007 -0.023 0.147 iso= 0.044
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1058
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8548 -1.3386 -0.0652
-1.7087 -0.3673 0.4901
-1.8811 2.6219 -1.6301
Paramagnetic contribution to J (Hz):
1.8420 1.1759 -0.0343
1.5913 0.4255 -0.3858
1.8148 -2.5100 1.5764
Fermi-contact contribution to J (Hz):
-0.3367 0.0000 0.0000
0.0000 -0.3367 0.0000
0.0000 0.0000 -0.3367
Spin-dipolar contribution to J (Hz):
0.0007 -0.0277 0.0142
0.0216 0.0044 -0.0237
0.0052 0.0122 -0.0034
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0238 0.1663 0.0843
0.1663 0.0391 -0.1359
0.0843 -0.1359 -0.0153
Total spin-spin coupling tensor J (Hz):
-0.3725 -0.0241 -0.0010
0.0705 -0.2350 -0.0553
0.0231 -0.0119 -0.4091
Diagonalized JT*J matrix:
J[11,18](DSO) -1.015 -2.502 -0.335 iso= -1.284
J[11,18](PSO) 1.024 2.426 0.394 iso= 1.281
J[11,18](FC) -0.337 -0.337 -0.337 iso= -0.337
J[11,18](SD) 0.005 0.007 -0.011 iso= 0.001
J[11,18](SD/FC) 0.096 0.036 -0.132 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) -0.227 -0.370 -0.420 iso= -0.339
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9462
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5977 -1.1063 0.0616
-1.5802 0.2768 0.0618
0.0123 0.1554 -2.7582
Paramagnetic contribution to J (Hz):
2.5473 1.0089 -0.0648
1.5220 -0.1606 -0.0453
-0.0063 -0.1596 2.6899
Fermi-contact contribution to J (Hz):
-0.2527 0.0000 0.0000
0.0000 -0.2527 0.0000
0.0000 0.0000 -0.2527
Spin-dipolar contribution to J (Hz):
-0.0074 0.0164 -0.0005
0.0002 -0.0252 0.0021
0.0015 -0.0038 0.0111
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0371 0.0886 0.0088
0.0886 -0.1540 -0.0043
0.0088 -0.0043 0.1168
Total spin-spin coupling tensor J (Hz):
-0.2734 0.0077 0.0051
0.0307 -0.3156 0.0143
0.0162 -0.0123 -0.1931
Diagonalized JT*J matrix:
J[11,19](DSO) -2.744 -3.140 0.805 iso= -1.693
J[11,19](PSO) 2.676 3.058 -0.658 iso= 1.692
J[11,19](FC) -0.253 -0.253 -0.253 iso= -0.253
J[11,19](SD) 0.011 -0.004 -0.028 iso= -0.007
J[11,19](SD/FC) 0.118 0.071 -0.189 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) -0.192 -0.267 -0.323 iso= -0.261
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9777
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7230 -1.7204 0.2543
-1.4149 0.1516 -0.2037
1.3486 -2.4905 -1.8915
Paramagnetic contribution to J (Hz):
1.6620 1.5711 -0.2114
1.2652 -0.0052 0.1079
-1.3061 2.3949 1.7742
Fermi-contact contribution to J (Hz):
0.2350 0.0000 0.0000
0.0000 0.2350 0.0000
0.0000 0.0000 0.2350
Spin-dipolar contribution to J (Hz):
0.0026 0.0047 -0.0171
0.0231 -0.0211 0.0357
-0.0032 -0.0077 -0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1469 0.0526 -0.0383
0.0526 -0.3072 0.0512
-0.0383 0.0512 0.1604
Total spin-spin coupling tensor J (Hz):
0.3236 -0.0919 -0.0125
-0.0740 0.0531 -0.0089
0.0010 -0.0522 0.2750
Diagonalized JT*J matrix:
J[11,20](DSO) -1.321 -1.561 -0.581 iso= -1.154
J[11,20](PSO) 1.330 1.472 0.629 iso= 1.144
J[11,20](FC) 0.235 0.235 0.235 iso= 0.235
J[11,20](SD) -0.007 -0.006 -0.008 iso= -0.007
J[11,20](SD/FC) -0.210 0.138 0.072 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) 0.027 0.278 0.347 iso= 0.217
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3052
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2326 1.6418 0.0659
-0.5894 0.9639 0.0065
-0.0010 0.3891 -2.7421
Paramagnetic contribution to J (Hz):
3.1114 -1.5927 -0.0635
0.6342 -0.7890 0.0124
-0.0058 -0.3796 2.6562
Fermi-contact contribution to J (Hz):
1.0274 0.0000 0.0000
0.0000 1.0274 0.0000
0.0000 0.0000 1.0274
Spin-dipolar contribution to J (Hz):
0.0650 -0.0070 -0.0037
0.0266 0.0285 0.0067
0.0095 -0.0081 0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0104 -0.0506 -0.0326
-0.0506 -0.2566 -0.0344
-0.0326 -0.0344 0.2461
Total spin-spin coupling tensor J (Hz):
0.9815 -0.0085 -0.0339
0.0207 0.9742 -0.0088
-0.0299 -0.0329 1.1977
Diagonalized JT*J matrix:
J[11,21](DSO) -0.262 -1.999 -2.749 iso= -1.670
J[11,21](PSO) 0.343 1.971 2.664 iso= 1.660
J[11,21](FC) 1.027 1.027 1.027 iso= 1.027
J[11,21](SD) 0.028 0.065 0.011 iso= 0.035
J[11,21](SD/FC) -0.165 -0.086 0.251 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) 0.971 0.978 1.204 iso= 1.051
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0523
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.4230 -0.1763 -0.1980
0.1154 -4.8145 -1.1353
-0.7198 0.3897 3.3327
Paramagnetic contribution to J (Hz):
5.1333 0.1525 -0.0233
-0.1166 4.4852 1.1050
0.4448 -0.4498 -2.7345
Fermi-contact contribution to J (Hz):
12.1687 0.0000 0.0000
0.0000 12.1687 0.0000
0.0000 0.0000 12.1687
Spin-dipolar contribution to J (Hz):
0.0453 0.0015 0.0393
0.0282 0.0435 0.0197
0.0394 -0.0125 -0.0007
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3448 0.0943 0.7757
0.0943 0.2065 -0.1234
0.7757 -0.1234 0.1371
Total spin-spin coupling tensor J (Hz):
11.5796 0.0721 0.5938
0.1213 12.0895 -0.1340
0.5400 -0.1961 12.9033
Diagonalized JT*J matrix:
J[12,13](DSO) -4.061 -4.884 2.040 iso= -2.302
J[12,13](PSO) 4.037 4.544 -1.698 iso= 2.295
J[12,13](FC) 12.169 12.169 12.169 iso= 12.169
J[12,13](SD) 0.009 0.051 0.028 iso= 0.029
J[12,13](SD/FC) -0.814 0.224 0.589 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 11.340 12.105 13.127 iso= 12.191
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9585
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0976 -0.0783 -1.4459
1.9866 0.9838 -4.3102
-0.0725 -0.3322 0.7032
Paramagnetic contribution to J (Hz):
1.0888 0.3334 1.2198
-1.7100 -0.8794 4.0401
-0.1472 0.0876 -0.7867
Fermi-contact contribution to J (Hz):
-0.2344 0.0000 0.0000
0.0000 -0.2344 0.0000
0.0000 0.0000 -0.2344
Spin-dipolar contribution to J (Hz):
0.0017 -0.0353 -0.0050
0.0274 0.0844 -0.0120
-0.0569 -0.0104 0.0013
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1685 -0.1300 0.1113
-0.1300 0.1063 -0.1461
0.1113 -0.1461 0.0623
Total spin-spin coupling tensor J (Hz):
-0.4101 0.0898 -0.1198
0.1740 0.0607 -0.4281
-0.1653 -0.4011 -0.2544
Diagonalized JT*J matrix:
J[12,14](DSO) 1.677 0.279 -1.367 iso= 0.196
J[12,14](PSO) -1.624 -0.059 1.106 iso= -0.192
J[12,14](FC) -0.234 -0.234 -0.234 iso= -0.234
J[12,14](SD) 0.067 0.028 -0.008 iso= 0.029
J[12,14](SD/FC) 0.268 -0.214 -0.054 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.153 -0.201 -0.556 iso= -0.201
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2995
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4782 0.3144 -1.9368
1.4114 -0.7991 -1.1625
0.3872 0.0653 -1.0244
Paramagnetic contribution to J (Hz):
-0.3594 -0.2656 1.8784
-1.3180 0.7536 1.1479
-0.4311 -0.0588 0.9487
Fermi-contact contribution to J (Hz):
0.3089 0.0000 0.0000
0.0000 0.3089 0.0000
0.0000 0.0000 0.3089
Spin-dipolar contribution to J (Hz):
0.0426 -0.0208 -0.0037
-0.0506 0.0257 -0.0135
0.0054 -0.0329 0.0051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0459 0.0699 -0.0093
0.0699 0.0164 -0.0318
-0.0093 -0.0318 0.0294
Total spin-spin coupling tensor J (Hz):
0.4244 0.0979 -0.0714
0.1128 0.3055 -0.0599
-0.0477 -0.0582 0.2677
Diagonalized JT*J matrix:
J[12,15](DSO) -1.441 -1.184 1.280 iso= -0.448
J[12,15](PSO) 1.376 1.104 -1.137 iso= 0.448
J[12,15](FC) 0.309 0.309 0.309 iso= 0.309
J[12,15](SD) -0.000 0.061 0.013 iso= 0.024
J[12,15](SD/FC) -0.021 -0.027 0.048 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.222 0.262 0.513 iso= 0.333
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9875
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5653 -0.5362 -1.7703
-0.3121 -1.2652 0.2312
0.3013 -0.0648 -1.1825
Paramagnetic contribution to J (Hz):
-0.4892 0.5111 1.7321
0.2904 1.2049 -0.2240
-0.3141 0.0623 1.1307
Fermi-contact contribution to J (Hz):
0.0161 0.0000 0.0000
0.0000 0.0161 0.0000
0.0000 0.0000 0.0161
Spin-dipolar contribution to J (Hz):
-0.0046 0.0301 0.0098
-0.0203 -0.0150 0.0015
0.0034 -0.0138 -0.0108
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0421 -0.0263 0.0254
-0.0263 0.0441 0.0099
0.0254 0.0099 -0.0022
Total spin-spin coupling tensor J (Hz):
0.0454 -0.0213 -0.0029
-0.0683 -0.0151 0.0186
0.0160 -0.0064 -0.0487
Diagonalized JT*J matrix:
J[12,16](DSO) -1.263 -1.455 0.836 iso= -0.627
J[12,16](PSO) 1.203 1.403 -0.760 iso= 0.615
J[12,16](FC) 0.016 0.016 0.016 iso= 0.016
J[12,16](SD) -0.014 -0.006 -0.010 iso= -0.010
J[12,16](SD/FC) 0.044 0.010 -0.054 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.015 -0.031 0.027 iso= -0.006
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6474
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6955 -1.0627 -1.6430
-1.4160 -0.5151 1.5837
-0.0834 0.1482 -1.0473
Paramagnetic contribution to J (Hz):
0.7172 1.0020 1.5898
1.3168 0.5063 -1.5427
0.0241 -0.1169 0.9910
Fermi-contact contribution to J (Hz):
0.0225 0.0000 0.0000
0.0000 0.0225 0.0000
0.0000 0.0000 0.0225
Spin-dipolar contribution to J (Hz):
-0.0357 0.0288 -0.0074
0.0002 -0.0483 -0.0111
0.0275 -0.0050 0.0021
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0644 0.0633 0.0112
0.0633 0.0433 -0.0195
0.0112 -0.0195 0.0214
Total spin-spin coupling tensor J (Hz):
-0.0557 0.0314 -0.0494
-0.0358 0.0087 0.0103
-0.0206 0.0069 -0.0103
Diagonalized JT*J matrix:
J[12,17](DSO) -0.940 -0.254 -1.064 iso= -0.753
J[12,17](PSO) 0.897 0.269 1.048 iso= 0.738
J[12,17](FC) 0.023 0.023 0.023 iso= 0.023
J[12,17](SD) -0.039 -0.018 -0.025 iso= -0.027
J[12,17](SD/FC) 0.059 -0.012 -0.046 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.000 0.007 -0.064 iso= -0.019
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8742
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2288 -0.4749 -1.0983
-0.6413 -2.2366 2.2972
-1.0770 1.8936 0.8558
Paramagnetic contribution to J (Hz):
3.1442 0.3857 0.9897
0.5570 2.1958 -2.1359
0.9407 -1.6781 -0.7387
Fermi-contact contribution to J (Hz):
-0.6973 0.0000 0.0000
0.0000 -0.6973 0.0000
0.0000 0.0000 -0.6973
Spin-dipolar contribution to J (Hz):
0.0055 -0.0224 0.0140
0.0050 -0.0096 -0.0181
0.0195 0.0203 -0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0290 0.0938 0.2551
0.0938 0.0991 -0.0248
0.2551 -0.0248 -0.0701
Total spin-spin coupling tensor J (Hz):
-0.8053 -0.0178 0.1605
0.0144 -0.6486 0.1184
0.1383 0.2109 -0.6617
Diagonalized JT*J matrix:
J[12,18](DSO) 0.510 -3.166 -1.953 iso= -1.537
J[12,18](PSO) -0.390 3.073 1.918 iso= 1.534
J[12,18](FC) -0.697 -0.697 -0.697 iso= -0.697
J[12,18](SD) -0.004 0.010 -0.022 iso= -0.005
J[12,18](SD/FC) 0.124 0.055 -0.179 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) -0.458 -0.725 -0.933 iso= -0.705
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9754
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4311 -0.9393 -0.7446
-0.6219 0.7018 2.8702
0.0279 0.4599 -1.7361
Paramagnetic contribution to J (Hz):
2.3158 0.8501 0.7065
0.5322 -0.5118 -2.7557
-0.0660 -0.3449 1.6294
Fermi-contact contribution to J (Hz):
0.2319 0.0000 0.0000
0.0000 0.2319 0.0000
0.0000 0.0000 0.2319
Spin-dipolar contribution to J (Hz):
0.0058 0.0011 -0.0077
0.0197 -0.0224 0.0022
0.0127 -0.0385 -0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0108 0.2208 0.0196
0.2208 -0.1438 -0.0821
0.0196 -0.0821 0.1547
Total spin-spin coupling tensor J (Hz):
0.1117 0.1326 -0.0261
0.1508 0.2557 0.0346
-0.0057 -0.0057 0.2752
Diagonalized JT*J matrix:
J[12,19](DSO) -0.836 -1.904 -0.726 iso= -1.155
J[12,19](PSO) 0.889 1.787 0.757 iso= 1.144
J[12,19](FC) 0.232 0.232 0.232 iso= 0.232
J[12,19](SD) -0.012 -0.003 -0.007 iso= -0.007
J[12,19](SD/FC) -0.249 0.163 0.087 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) 0.024 0.276 0.343 iso= 0.214
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5589
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.9210 -1.5245 -1.3038
-0.1848 3.7805 2.6728
0.8353 -2.6825 0.6427
Paramagnetic contribution to J (Hz):
-2.1560 1.1601 1.2543
-0.1800 -3.2306 -2.5955
-0.8368 2.6374 -0.9804
Fermi-contact contribution to J (Hz):
3.2983 0.0000 0.0000
0.0000 3.2983 0.0000
0.0000 0.0000 3.2983
Spin-dipolar contribution to J (Hz):
0.0124 0.0058 0.0383
-0.0362 0.0448 -0.0796
-0.0273 0.0850 0.0242
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3398 -0.4392 -0.2386
-0.4392 0.6246 -0.0677
-0.2386 -0.0677 -0.2845
Total spin-spin coupling tensor J (Hz):
2.7359 -0.7977 -0.2498
-0.8402 4.5175 -0.0700
-0.2674 -0.0278 2.7003
Diagonalized JT*J matrix:
J[12,20](DSO) 1.149 1.080 4.115 iso= 2.115
J[12,20](PSO) -1.532 -1.413 -3.422 iso= -2.122
J[12,20](FC) 3.298 3.298 3.298 iso= 3.298
J[12,20](SD) 0.016 0.014 0.051 iso= 0.027
J[12,20](SD/FC) -0.668 -0.127 0.795 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) 2.263 2.853 4.838 iso= 3.318
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8637
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2870 1.6608 1.5460
1.2680 -0.1755 2.8830
0.3063 0.5225 -1.9905
Paramagnetic contribution to J (Hz):
2.1402 -1.5540 -1.5069
-1.2172 0.2762 -2.7869
-0.3387 -0.4479 1.8730
Fermi-contact contribution to J (Hz):
-3.7267 0.0000 0.0000
0.0000 -3.7267 0.0000
0.0000 0.0000 -3.7267
Spin-dipolar contribution to J (Hz):
0.0310 0.0478 0.0167
-0.0899 0.0286 -0.0055
-0.0072 0.0333 0.0078
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3708 -0.8821 -0.1241
-0.8821 -0.1701 -0.1950
-0.1241 -0.1950 -0.2010
Total spin-spin coupling tensor J (Hz):
-3.4718 -0.7275 -0.0683
-0.9213 -3.7675 -0.1044
-0.1638 -0.0871 -4.0375
Diagonalized JT*J matrix:
J[12,21](DSO) -2.818 -2.870 1.235 iso= -1.484
J[12,21](PSO) 2.701 2.730 -1.142 iso= 1.430
J[12,21](FC) -3.727 -3.727 -3.727 iso= -3.727
J[12,21](SD) 0.051 -0.000 0.016 iso= 0.022
J[12,21](SD/FC) 1.011 -0.125 -0.886 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,21](Total) -2.782 -3.991 -4.504 iso= -3.759
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5458
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6355 -0.3821 0.8760
3.5395 0.6887 6.2797
0.8339 0.4969 0.4344
Paramagnetic contribution to J (Hz):
1.4499 0.7203 -0.5718
-3.1654 -0.3901 -5.7790
-0.5961 -0.0117 -0.4717
Fermi-contact contribution to J (Hz):
4.1543 0.0000 0.0000
0.0000 4.1543 0.0000
0.0000 0.0000 4.1543
Spin-dipolar contribution to J (Hz):
0.1023 -0.0415 0.0311
0.0970 0.1778 0.0919
0.1964 -0.0769 0.0745
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6778 -0.5501 -0.4346
-0.5501 0.4873 0.2990
-0.4346 0.2990 0.1903
Total spin-spin coupling tensor J (Hz):
3.3932 -0.2534 -0.0993
-0.0790 5.1180 0.8916
-0.0003 0.7073 4.3819
Diagonalized JT*J matrix:
J[13,14](DSO) -1.388 -2.590 3.466 iso= -0.171
J[13,14](PSO) 1.253 2.211 -2.876 iso= 0.196
J[13,14](FC) 4.154 4.154 4.154 iso= 4.154
J[13,14](SD) 0.098 0.113 0.143 iso= 0.118
J[13,14](SD/FC) -0.741 -0.014 0.755 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 3.376 3.875 5.642 iso= 4.298
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1159
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3932 0.2455 2.5435
1.7780 -2.4208 1.7100
0.8720 0.0973 -1.4336
Paramagnetic contribution to J (Hz):
0.4773 -0.2151 -2.4493
-1.6702 2.3516 -1.6570
-0.7587 -0.0671 1.3869
Fermi-contact contribution to J (Hz):
-2.7923 0.0000 0.0000
0.0000 -2.7923 0.0000
0.0000 0.0000 -2.7923
Spin-dipolar contribution to J (Hz):
0.0433 -0.0055 0.0272
-0.0212 0.0529 0.0168
-0.0064 0.0449 0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2143 -0.7246 -0.0119
-0.7246 -0.0189 -0.1977
-0.0119 -0.1977 -0.1953
Total spin-spin coupling tensor J (Hz):
-2.4506 -0.6997 0.1095
-0.6379 -2.8275 -0.1279
0.0951 -0.1226 -3.0338
Diagonalized JT*J matrix:
J[13,15](DSO) -1.863 -2.063 -0.322 iso= -1.416
J[13,15](PSO) 1.840 1.981 0.394 iso= 1.405
J[13,15](FC) -2.792 -2.792 -2.792 iso= -2.792
J[13,15](SD) 0.056 -0.003 0.044 iso= 0.032
J[13,15](SD/FC) 0.837 -0.174 -0.663 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -1.922 -3.051 -3.339 iso= -2.771
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7521
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0283 -0.8807 2.3122
-0.4311 -2.4770 -0.4022
0.6233 -0.2403 -1.6928
Paramagnetic contribution to J (Hz):
0.0994 0.8579 -2.2542
0.4150 2.3850 0.3913
-0.5817 0.2377 1.6434
Fermi-contact contribution to J (Hz):
0.8303 0.0000 0.0000
0.0000 0.8303 0.0000
0.0000 0.0000 0.8303
Spin-dipolar contribution to J (Hz):
-0.0101 0.0498 -0.0057
-0.0301 -0.0119 -0.0153
-0.0151 0.0264 -0.0006
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0098 -0.0200 -0.0614
-0.0200 -0.1716 -0.0553
-0.0614 -0.0553 0.1621
Total spin-spin coupling tensor J (Hz):
0.9010 0.0071 -0.0090
-0.0662 0.5546 -0.0815
-0.0349 -0.0315 0.9423
Diagonalized JT*J matrix:
J[13,16](DSO) -2.595 0.786 -2.389 iso= -1.399
J[13,16](PSO) 2.501 -0.694 2.321 iso= 1.376
J[13,16](FC) 0.830 0.830 0.830 iso= 0.830
J[13,16](SD) -0.009 -0.017 0.004 iso= -0.008
J[13,16](SD/FC) -0.183 -0.006 0.189 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 0.544 0.898 0.956 iso= 0.799
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2179
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2187 -1.5516 1.8198
-2.0915 -0.8397 -2.0785
0.1900 -0.1989 -2.0999
Paramagnetic contribution to J (Hz):
1.2427 1.4688 -1.7639
1.9172 0.8661 2.0125
-0.1201 0.1320 2.0284
Fermi-contact contribution to J (Hz):
-1.4425 0.0000 0.0000
0.0000 -1.4425 0.0000
0.0000 0.0000 -1.4425
Spin-dipolar contribution to J (Hz):
-0.0669 0.0406 -0.0104
-0.0483 -0.0451 -0.0181
-0.0561 0.0082 0.0018
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3198 0.5005 -0.0199
0.5005 -0.2748 0.1061
-0.0199 0.1061 -0.0451
Total spin-spin coupling tensor J (Hz):
-1.1655 0.4584 0.0256
0.2778 -1.7360 0.0219
-0.0061 0.0474 -1.5572
Diagonalized JT*J matrix:
J[13,17](DSO) -2.490 -2.312 0.644 iso= -1.386
J[13,17](PSO) 2.420 2.228 -0.511 iso= 1.379
J[13,17](FC) -1.442 -1.442 -1.442 iso= -1.442
J[13,17](SD) -0.068 0.005 -0.047 iso= -0.037
J[13,17](SD/FC) 0.596 -0.035 -0.561 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) -0.985 -1.556 -1.918 iso= -1.486
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2271
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1668 -0.9222 1.0596
-2.6914 4.9884 -3.8217
-2.0169 3.7850 -1.4613
Paramagnetic contribution to J (Hz):
-1.4975 0.3291 -1.0548
2.0958 -4.0650 3.8000
1.9782 -3.6964 0.9461
Fermi-contact contribution to J (Hz):
19.3485 0.0000 0.0000
0.0000 19.3485 0.0000
0.0000 0.0000 19.3485
Spin-dipolar contribution to J (Hz):
0.1069 -0.1300 0.0177
-0.0503 0.2933 0.1265
0.0993 -0.0794 0.3162
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2321 -0.5274 -0.1587
-0.5274 0.8821 -0.0229
-0.1587 -0.0229 -0.6510
Total spin-spin coupling tensor J (Hz):
18.8925 -1.2504 -0.1362
-1.1733 21.4473 0.0819
-0.0981 -0.0137 18.4984
Diagonalized JT*J matrix:
J[13,18](DSO) -0.522 -0.495 5.711 iso= 1.565
J[13,18](PSO) -0.033 -0.033 -4.550 iso= -1.539
J[13,18](FC) 19.348 19.348 19.348 iso= 19.348
J[13,18](SD) 0.200 0.187 0.330 iso= 0.239
J[13,18](SD/FC) -0.645 -0.449 1.093 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) 18.347 18.559 21.932 iso= 19.613
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0995
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6568 -0.4790 0.4136
-0.9013 0.6160 -3.0963
0.2670 -0.2871 -1.7856
Paramagnetic contribution to J (Hz):
2.5373 0.4263 -0.3867
0.8957 -0.4401 2.9793
-0.2678 0.1536 1.7196
Fermi-contact contribution to J (Hz):
-0.3351 0.0000 0.0000
0.0000 -0.3351 0.0000
0.0000 0.0000 -0.3351
Spin-dipolar contribution to J (Hz):
-0.0008 -0.0262 0.0109
0.0235 0.0048 -0.0056
-0.0049 0.0280 -0.0027
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1689 -0.0394 -0.0377
-0.0394 -0.1657 0.1500
-0.0377 0.1500 -0.0031
Total spin-spin coupling tensor J (Hz):
-0.2865 -0.1183 0.0001
-0.0214 -0.3201 0.0275
-0.0434 0.0446 -0.4070
Diagonalized JT*J matrix:
J[13,19](DSO) -1.573 -2.140 -0.114 iso= -1.275
J[13,19](PSO) 1.535 2.099 0.183 iso= 1.272
J[13,19](FC) -0.335 -0.335 -0.335 iso= -0.335
J[13,19](SD) 0.004 0.007 -0.010 iso= 0.000
J[13,19](SD/FC) 0.145 -0.002 -0.143 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.224 -0.370 -0.419 iso= -0.338
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8752
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2981 -0.4405 0.5604
-0.6189 -1.9440 -2.2318
0.8192 -2.5306 0.6334
Paramagnetic contribution to J (Hz):
3.1489 0.4165 -0.5088
0.5992 1.9884 1.9786
-0.7846 2.3362 -0.5364
Fermi-contact contribution to J (Hz):
-0.6905 0.0000 0.0000
0.0000 -0.6905 0.0000
0.0000 0.0000 -0.6905
Spin-dipolar contribution to J (Hz):
-0.0097 -0.0065 0.0279
0.0220 0.0053 -0.0011
-0.0012 0.0234 -0.0108
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1275 -0.0744 0.1640
-0.0744 -0.0709 0.1928
0.1640 0.1928 -0.0567
Total spin-spin coupling tensor J (Hz):
-0.7220 -0.1048 0.2436
-0.0721 -0.7116 -0.0615
0.1973 0.0218 -0.6610
Diagonalized JT*J matrix:
J[13,20](DSO) 0.421 -3.268 -1.761 iso= -1.536
J[13,20](PSO) -0.303 3.158 1.746 iso= 1.534
J[13,20](FC) -0.691 -0.691 -0.691 iso= -0.691
J[13,20](SD) -0.004 0.011 -0.022 iso= -0.005
J[13,20](SD/FC) 0.129 0.072 -0.201 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) -0.449 -0.718 -0.928 iso= -0.698
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2171
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5493 1.5216 -1.6107
0.6524 0.2153 -2.3249
0.1433 -0.0493 -1.4227
Paramagnetic contribution to J (Hz):
1.4884 -1.4238 1.5604
-0.5750 -0.1742 2.2499
-0.1489 -0.0019 1.3519
Fermi-contact contribution to J (Hz):
0.1951 0.0000 0.0000
0.0000 0.1951 0.0000
0.0000 0.0000 0.1951
Spin-dipolar contribution to J (Hz):
0.0090 0.0175 -0.0072
-0.0632 0.0081 -0.0136
0.0182 -0.0196 0.0078
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0003 -0.0138 0.0097
-0.0138 -0.0424 0.0325
0.0097 0.0325 0.0424
Total spin-spin coupling tensor J (Hz):
0.1434 0.1016 -0.0478
0.0005 0.2019 -0.0562
0.0223 -0.0383 0.1745
Diagonalized JT*J matrix:
J[13,21](DSO) -1.947 -2.108 1.298 iso= -0.919
J[13,21](PSO) 1.834 2.030 -1.198 iso= 0.889
J[13,21](FC) 0.195 0.195 0.195 iso= 0.195
J[13,21](SD) 0.016 -0.002 0.012 iso= 0.008
J[13,21](SD/FC) 0.015 0.037 -0.052 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) 0.113 0.152 0.255 iso= 0.173
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4582
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4510 -4.9706 0.6319
2.2658 -3.3222 0.3422
1.4528 -1.4281 -1.0156
Paramagnetic contribution to J (Hz):
-2.6460 4.8957 -0.3223
-2.8677 2.2499 -0.5629
-1.2130 1.3363 0.5838
Fermi-contact contribution to J (Hz):
10.4078 0.0000 0.0000
0.0000 10.4078 0.0000
0.0000 0.0000 10.4078
Spin-dipolar contribution to J (Hz):
0.1340 -0.4652 0.0141
0.4214 -0.0295 0.1232
0.1271 -0.0985 -0.1321
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4115 0.0755 -0.1428
0.0755 0.2540 0.0375
-0.1428 0.0375 0.1575
Total spin-spin coupling tensor J (Hz):
10.9353 -0.4645 0.1809
-0.1050 9.5600 -0.0600
0.2240 -0.1528 10.0014
Diagonalized JT*J matrix:
J[14,15](DSO) -3.627 -1.224 3.963 iso= -0.296
J[14,15](PSO) 2.481 0.743 -3.036 iso= 0.063
J[14,15](FC) 10.408 10.408 10.408 iso= 10.408
J[14,15](SD) -0.027 -0.152 0.151 iso= -0.009
J[14,15](SD/FC) 0.260 0.188 -0.448 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 9.495 9.964 11.038 iso= 10.166
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8571 -3.1600 0.1557
-0.9968 -1.4800 -0.1020
0.3668 -0.5994 -2.6732
Paramagnetic contribution to J (Hz):
0.9032 2.9987 -0.1383
0.9080 1.4705 0.0853
-0.3416 0.5687 2.5906
Fermi-contact contribution to J (Hz):
0.9799 0.0000 0.0000
0.0000 0.9799 0.0000
0.0000 0.0000 0.9799
Spin-dipolar contribution to J (Hz):
0.0328 -0.1186 -0.0051
0.0983 0.0780 0.0339
0.0202 -0.0189 0.0002
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1720 0.2833 -0.0613
0.2833 -0.0334 0.0485
-0.0613 0.0485 0.2050
Total spin-spin coupling tensor J (Hz):
0.8868 0.0034 -0.0491
0.2928 1.0150 0.0656
-0.0160 -0.0012 1.1025
Diagonalized JT*J matrix:
J[14,16](DSO) 0.971 -2.777 -3.205 iso= -1.670
J[14,16](PSO) -0.821 2.689 3.097 iso= 1.655
J[14,16](FC) 0.980 0.980 0.980 iso= 0.980
J[14,16](SD) 0.059 0.002 0.050 iso= 0.037
J[14,16](SD/FC) -0.404 0.208 0.196 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.785 1.102 1.117 iso= 1.001
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2127
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8499 0.2315 0.0207
-0.3357 0.6890 0.3733
-0.0958 2.8710 -1.9774
Paramagnetic contribution to J (Hz):
2.7465 -0.1775 -0.0127
0.2982 -0.5427 -0.2683
0.0906 -2.7773 1.9127
Fermi-contact contribution to J (Hz):
-1.4701 0.0000 0.0000
0.0000 -1.4701 0.0000
0.0000 0.0000 -1.4701
Spin-dipolar contribution to J (Hz):
-0.0608 0.0357 -0.0339
-0.0549 -0.0499 -0.0457
-0.0204 0.0037 0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5428 0.2618 0.0616
0.2618 -0.4881 -0.1101
0.0616 -0.1101 -0.0549
Total spin-spin coupling tensor J (Hz):
-1.0915 0.3515 0.0357
0.1694 -1.8619 -0.0507
0.0359 -0.0128 -1.5885
Diagonalized JT*J matrix:
J[14,18](DSO) -2.599 -2.338 0.798 iso= -1.379
J[14,18](PSO) 2.519 2.252 -0.654 iso= 1.372
J[14,18](FC) -1.470 -1.470 -1.470 iso= -1.470
J[14,18](SD) -0.068 0.006 -0.048 iso= -0.037
J[14,18](SD/FC) 0.606 -0.035 -0.571 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -1.012 -1.585 -1.945 iso= -1.514
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6635
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8614 0.1282 0.0566
-0.1808 0.7182 -0.1044
-0.1107 -2.1986 -1.1484
Paramagnetic contribution to J (Hz):
1.7890 -0.0890 -0.0764
0.1813 -0.6286 0.0465
0.1005 2.1382 1.0882
Fermi-contact contribution to J (Hz):
0.0185 0.0000 0.0000
0.0000 0.0185 0.0000
0.0000 0.0000 0.0185
Spin-dipolar contribution to J (Hz):
-0.0276 0.0187 0.0184
-0.0076 -0.0578 0.0194
-0.0128 0.0007 0.0027
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0497 -0.0565 -0.0077
-0.0565 -0.0727 0.0191
-0.0077 0.0191 0.0230
Total spin-spin coupling tensor J (Hz):
-0.0318 0.0014 -0.0091
-0.0635 -0.0224 -0.0194
-0.0307 -0.0406 -0.0160
Diagonalized JT*J matrix:
J[14,20](DSO) -0.724 0.075 -1.643 iso= -0.764
J[14,20](PSO) 0.697 -0.042 1.594 iso= 0.750
J[14,20](FC) 0.018 0.018 0.018 iso= 0.018
J[14,20](SD) -0.005 -0.055 -0.022 iso= -0.028
J[14,20](SD/FC) 0.014 0.003 -0.016 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.000 -0.000 -0.069 iso= -0.023
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5253
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3115 -5.7676 -0.9527
1.0604 2.7552 0.7132
-0.1604 -0.9718 -1.2230
Paramagnetic contribution to J (Hz):
2.0209 5.3249 0.9360
-1.5806 -2.0146 -0.7059
0.1348 0.9988 0.7886
Fermi-contact contribution to J (Hz):
6.1252 0.0000 0.0000
0.0000 6.1252 0.0000
0.0000 0.0000 6.1252
Spin-dipolar contribution to J (Hz):
0.1779 -0.1436 0.0234
0.1282 0.1920 0.0535
0.0560 -0.0162 0.0286
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0951 0.0121 -0.0865
0.0121 -0.1102 -0.0411
-0.0865 -0.0411 0.2051
Total spin-spin coupling tensor J (Hz):
5.9174 -0.5742 -0.0799
-0.3798 6.9477 0.0197
-0.0562 -0.0303 5.9246
Diagonalized JT*J matrix:
J[15,16](DSO) -3.380 -1.080 3.681 iso= -0.260
J[15,16](PSO) 2.896 0.649 -2.750 iso= 0.265
J[15,16](FC) 6.125 6.125 6.125 iso= 6.125
J[15,16](SD) 0.187 0.017 0.195 iso= 0.133
J[15,16](SD/FC) -0.117 0.234 -0.117 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 5.711 5.944 7.135 iso= 6.263
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2222 -0.6256 -0.1556
1.5385 0.8518 0.7834
0.1037 0.3090 -2.6383
Paramagnetic contribution to J (Hz):
3.1176 0.6259 0.1532
-1.4657 -0.7129 -0.7373
-0.0997 -0.2774 2.5581
Fermi-contact contribution to J (Hz):
0.9759 0.0000 0.0000
0.0000 0.9759 0.0000
0.0000 0.0000 0.9759
Spin-dipolar contribution to J (Hz):
0.0444 -0.1307 -0.0032
0.0862 0.0672 0.0288
0.0220 -0.0241 0.0001
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1756 -0.0872 -0.0148
-0.0872 -0.3758 -0.0957
-0.0148 -0.0957 0.1996
Total spin-spin coupling tensor J (Hz):
1.0914 -0.2176 -0.0203
0.0717 0.8062 -0.0207
0.0113 -0.0882 1.0954
Diagonalized JT*J matrix:
J[15,17](DSO) 0.809 -2.756 -3.061 iso= -1.670
J[15,17](PSO) -0.665 2.669 2.959 iso= 1.654
J[15,17](FC) 0.976 0.976 0.976 iso= 0.976
J[15,17](SD) 0.052 0.002 0.058 iso= 0.037
J[15,17](SD/FC) -0.390 0.208 0.182 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 0.781 1.099 1.113 iso= 0.998
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7466
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7968 1.0524 0.3269
1.4432 -0.7659 0.6089
1.4743 1.9012 -1.6208
Paramagnetic contribution to J (Hz):
1.7731 -0.9733 -0.2956
-1.3578 0.7669 -0.5778
-1.4365 -1.8526 1.5733
Fermi-contact contribution to J (Hz):
0.8419 0.0000 0.0000
0.0000 0.8419 0.0000
0.0000 0.0000 0.8419
Spin-dipolar contribution to J (Hz):
-0.0013 0.0402 0.0086
-0.0394 -0.0200 -0.0302
-0.0159 0.0062 -0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0960 0.0962 -0.0762
0.0962 -0.0662 -0.0107
-0.0762 -0.0107 0.1624
Total spin-spin coupling tensor J (Hz):
0.7209 0.2155 -0.0363
0.1423 0.7567 -0.0097
-0.0542 0.0441 0.9554
Diagonalized JT*J matrix:
J[15,18](DSO) -2.612 0.827 -2.398 iso= -1.395
J[15,18](PSO) 2.519 -0.736 2.330 iso= 1.371
J[15,18](FC) 0.842 0.842 0.842 iso= 0.842
J[15,18](SD) -0.008 -0.019 0.004 iso= -0.008
J[15,18](SD/FC) -0.186 -0.003 0.189 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) 0.554 0.912 0.967 iso= 0.811
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4576
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0490 -0.1508 0.0803
7.0834 1.1139 2.0266
0.9411 0.2572 -0.9456
Paramagnetic contribution to J (Hz):
0.6425 1.3730 0.0741
-6.3876 -0.9933 -1.7845
-0.8419 0.1206 0.5321
Fermi-contact contribution to J (Hz):
10.3853 0.0000 0.0000
0.0000 10.3853 0.0000
0.0000 0.0000 10.3853
Spin-dipolar contribution to J (Hz):
0.0386 -0.3605 0.0115
0.5252 0.0665 0.1605
0.1095 -0.0699 -0.1305
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0263 -0.3368 -0.0859
-0.3368 -0.1259 -0.1313
-0.0859 -0.1313 0.1523
Total spin-spin coupling tensor J (Hz):
9.9910 0.5248 0.0801
0.8841 10.4466 0.2712
0.1229 0.1766 9.9936
Diagonalized JT*J matrix:
J[16,17](DSO) -3.627 -1.221 3.967 iso= -0.294
J[16,17](PSO) 2.479 0.740 -3.038 iso= 0.060
J[16,17](FC) 10.385 10.385 10.385 iso= 10.385
J[16,17](SD) -0.027 -0.151 0.154 iso= -0.008
J[16,17](SD/FC) 0.263 0.189 -0.452 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 9.473 9.942 11.016 iso= 10.144
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1139
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2858 0.1570 0.6963
1.5949 -2.5209 0.4634
3.0811 0.4495 -1.4380
Paramagnetic contribution to J (Hz):
0.3694 -0.1275 -0.5939
-1.4874 2.4513 -0.4095
-2.9735 -0.4252 1.3916
Fermi-contact contribution to J (Hz):
-2.8073 0.0000 0.0000
0.0000 -2.8073 0.0000
0.0000 0.0000 -2.8073
Spin-dipolar contribution to J (Hz):
0.0343 0.0030 0.0254
-0.0122 0.0633 -0.0351
0.0307 0.0086 -0.0008
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6240 0.1732 -0.1340
0.1732 0.8093 0.1713
-0.1340 0.1713 -0.1853
Total spin-spin coupling tensor J (Hz):
-3.3133 0.2056 -0.0062
0.2685 -2.0044 0.1900
0.0043 0.2042 -3.0398
Diagonalized JT*J matrix:
J[16,18](DSO) -1.899 -2.078 -0.268 iso= -1.415
J[16,18](PSO) 1.874 1.995 0.343 iso= 1.404
J[16,18](FC) -2.807 -2.807 -2.807 iso= -2.807
J[16,18](SD) 0.056 -0.003 0.043 iso= 0.032
J[16,18](SD/FC) 0.847 -0.176 -0.670 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) -1.929 -3.069 -3.359 iso= -2.786
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7427
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1935 0.0802 0.2965
2.5500 -0.7246 0.3876
0.0215 0.0329 -1.2809
Paramagnetic contribution to J (Hz):
0.2761 0.0007 -0.3021
-2.4602 0.7255 -0.3766
-0.0073 -0.0277 1.2152
Fermi-contact contribution to J (Hz):
0.0617 0.0000 0.0000
0.0000 0.0617 0.0000
0.0000 0.0000 0.0617
Spin-dipolar contribution to J (Hz):
-0.0144 0.0009 -0.0111
-0.0340 -0.0493 0.0137
-0.0092 0.0023 -0.0072
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0115 -0.0062 0.0115
-0.0062 -0.0083 0.0186
0.0115 0.0186 0.0198
Total spin-spin coupling tensor J (Hz):
0.1184 0.0755 -0.0052
0.0496 0.0049 0.0433
0.0165 0.0261 0.0086
Diagonalized JT*J matrix:
J[16,19](DSO) -1.595 -1.451 0.847 iso= -0.733
J[16,19](PSO) 1.543 1.384 -0.711 iso= 0.739
J[16,19](FC) 0.062 0.062 0.062 iso= 0.062
J[16,19](SD) -0.011 -0.022 -0.039 iso= -0.024
J[16,19](SD/FC) 0.009 0.005 -0.013 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 0.008 -0.022 0.146 iso= 0.044
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2987
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7130 0.0160 0.3080
1.2365 -1.0424 0.2033
-2.1781 -0.4813 -1.0087
Paramagnetic contribution to J (Hz):
-0.6009 0.0403 -0.3359
-1.1346 1.0061 -0.2377
2.1275 0.4528 0.9314
Fermi-contact contribution to J (Hz):
0.3094 0.0000 0.0000
0.0000 0.3094 0.0000
0.0000 0.0000 0.3094
Spin-dipolar contribution to J (Hz):
-0.0016 0.0270 -0.0164
-0.0046 0.0671 0.0314
-0.0122 0.0088 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0517 -0.0323 -0.0298
-0.0323 -0.0824 0.0125
-0.0298 0.0125 0.0307
Total spin-spin coupling tensor J (Hz):
0.4714 0.0510 -0.0742
0.0650 0.2578 0.0095
-0.0926 -0.0073 0.2696
Diagonalized JT*J matrix:
J[16,20](DSO) -1.422 -1.180 1.264 iso= -0.446
J[16,20](PSO) 1.358 1.098 -1.119 iso= 0.446
J[16,20](FC) 0.309 0.309 0.309 iso= 0.309
J[16,20](SD) 0.002 0.059 0.012 iso= 0.024
J[16,20](SD/FC) -0.025 -0.023 0.047 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) 0.222 0.263 0.513 iso= 0.333
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5490
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0607 -3.2960 0.8240
0.4938 -1.8338 0.1131
4.9483 -4.0382 0.2215
Paramagnetic contribution to J (Hz):
-0.6571 2.9929 -0.3353
-0.7636 1.5658 -0.3118
-4.4000 3.8744 -0.2818
Fermi-contact contribution to J (Hz):
4.1192 0.0000 0.0000
0.0000 4.1192 0.0000
0.0000 0.0000 4.1192
Spin-dipolar contribution to J (Hz):
0.1645 -0.1134 0.0844
0.0291 0.1078 0.1912
0.0861 -0.0442 0.0760
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6892 -0.5489 -0.1296
-0.5489 0.5336 -0.4965
-0.1296 -0.4965 0.1553
Total spin-spin coupling tensor J (Hz):
3.9981 -0.9654 0.4434
-0.7896 4.4926 -0.5039
0.5048 -0.7044 4.2901
Diagonalized JT*J matrix:
J[17,18](DSO) -1.317 -2.532 3.298 iso= -0.184
J[17,18](PSO) 1.204 2.158 -2.736 iso= 0.209
J[17,18](FC) 4.119 4.119 4.119 iso= 4.119
J[17,18](SD) 0.100 0.109 0.139 iso= 0.116
J[17,18](SD/FC) -0.773 -0.012 0.785 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 3.334 3.842 5.605 iso= 4.260
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5730
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9661 -1.6834 -0.0709
4.2720 -0.0130 -0.4538
-0.0954 0.3878 1.4918
Paramagnetic contribution to J (Hz):
-2.3972 1.9901 -0.0877
-3.9290 -0.2369 0.4138
-0.0385 -0.4197 -1.8292
Fermi-contact contribution to J (Hz):
-0.2017 0.0000 0.0000
0.0000 -0.2017 0.0000
0.0000 0.0000 -0.2017
Spin-dipolar contribution to J (Hz):
0.0993 0.1382 -0.0393
-0.0889 0.0611 0.0145
0.0061 0.0070 -0.0174
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3783 0.2268 -0.0168
0.2268 -0.3266 0.0122
-0.0168 0.0122 -0.0516
Total spin-spin coupling tensor J (Hz):
0.8447 0.6718 -0.2147
0.4809 -0.7171 -0.0132
-0.1445 -0.0126 -0.6082
Diagonalized JT*J matrix:
J[17,19](DSO) 1.478 0.236 2.730 iso= 1.482
J[17,19](PSO) -1.834 -0.395 -2.235 iso= -1.488
J[17,19](FC) -0.202 -0.202 -0.202 iso= -0.202
J[17,19](SD) -0.013 0.054 0.101 iso= 0.048
J[17,19](SD/FC) -0.047 -0.190 0.237 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) -0.616 -0.497 0.632 iso= -0.160
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9451
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8139 -2.0983 -0.3538
0.1206 -1.0088 0.1178
-4.0166 2.1080 0.8756
Paramagnetic contribution to J (Hz):
-0.5076 2.0290 0.0158
-0.1680 0.7896 -0.0952
3.6561 -2.0711 -0.9496
Fermi-contact contribution to J (Hz):
-0.2248 0.0000 0.0000
0.0000 -0.2248 0.0000
0.0000 0.0000 -0.2248
Spin-dipolar contribution to J (Hz):
0.0375 -0.0696 -0.0541
-0.0106 0.0510 -0.0286
-0.0125 0.0076 0.0020
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1654 -0.1285 -0.0300
-0.1285 0.0877 0.1889
-0.0300 0.1889 0.0777
Total spin-spin coupling tensor J (Hz):
-0.0464 -0.2675 -0.4221
-0.1865 -0.3053 0.1829
-0.4030 0.2334 -0.2190
Diagonalized JT*J matrix:
J[17,20](DSO) 1.672 0.269 -1.260 iso= 0.227
J[17,20](PSO) -1.261 -0.392 0.985 iso= -0.223
J[17,20](FC) -0.225 -0.225 -0.225 iso= -0.225
J[17,20](SD) 0.041 0.060 -0.011 iso= 0.030
J[17,20](SD/FC) -0.172 0.217 -0.045 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) 0.055 -0.070 -0.555 iso= -0.190
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8771
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8295 -1.0504 -0.1391
1.3795 -1.6719 -0.0901
0.1263 0.0520 -1.1750
Paramagnetic contribution to J (Hz):
-0.6970 1.0700 0.1386
-1.3538 1.6268 0.0918
-0.1424 -0.0519 1.1197
Fermi-contact contribution to J (Hz):
0.0830 0.0000 0.0000
0.0000 0.0830 0.0000
0.0000 0.0000 0.0830
Spin-dipolar contribution to J (Hz):
0.0148 -0.0186 0.0011
0.0183 0.0075 0.0024
0.0019 0.0029 0.0055
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0840 -0.0301 0.0019
-0.0301 0.0296 0.0029
0.0019 0.0029 0.0544
Total spin-spin coupling tensor J (Hz):
0.1463 -0.0291 0.0025
0.0139 0.0750 0.0070
-0.0123 0.0059 0.0877
Diagonalized JT*J matrix:
J[17,21](DSO) -1.470 -1.201 0.654 iso= -0.672
J[17,21](PSO) 1.437 1.150 -0.537 iso= 0.683
J[17,21](FC) 0.083 0.083 0.083 iso= 0.083
J[17,21](SD) 0.006 0.008 0.014 iso= 0.009
J[17,21](SD/FC) 0.018 0.049 -0.067 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) 0.073 0.089 0.147 iso= 0.103
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4100
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3313 -0.5001 -0.1008
0.9303 0.7740 -7.4284
0.1101 -0.0806 1.8198
Paramagnetic contribution to J (Hz):
0.9177 0.6447 -0.0910
-0.7480 -0.5564 6.7297
-0.2836 -0.5148 -1.5606
Fermi-contact contribution to J (Hz):
5.2381 0.0000 0.0000
0.0000 5.2381 0.0000
0.0000 0.0000 5.2381
Spin-dipolar contribution to J (Hz):
0.0147 0.0820 0.0048
-0.0356 0.1917 -0.0310
-0.1244 -0.0292 0.1874
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2561 -0.0832 0.1721
-0.0832 0.1867 -0.4092
0.1721 -0.4092 0.0683
Total spin-spin coupling tensor J (Hz):
4.5831 0.1434 -0.0149
0.0634 5.8340 -1.1389
-0.1258 -1.0338 5.7530
Diagonalized JT*J matrix:
J[18,19](DSO) -1.408 -2.361 5.032 iso= 0.421
J[18,19](PSO) 0.977 1.948 -4.125 iso= -0.400
J[18,19](FC) 5.238 5.238 5.238 iso= 5.238
J[18,19](SD) 0.020 0.148 0.225 iso= 0.131
J[18,19](SD/FC) -0.254 -0.264 0.517 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 4.573 4.710 6.887 iso= 5.390
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0516
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.1786 -0.4333 -0.1522
-0.1263 -5.0437 -1.1588
-0.8213 0.3362 3.3269
Paramagnetic contribution to J (Hz):
4.8522 0.4510 -0.0774
0.1637 4.7591 0.9750
0.6530 -0.5053 -2.7379
Fermi-contact contribution to J (Hz):
12.1228 0.0000 0.0000
0.0000 12.1228 0.0000
0.0000 0.0000 12.1228
Spin-dipolar contribution to J (Hz):
0.0597 -0.0141 0.0180
0.0128 0.0269 0.0369
0.0422 0.0138 0.0002
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0243 -0.2908 0.4719
-0.2908 -0.1978 0.6076
0.4719 0.6076 0.1722
Total spin-spin coupling tensor J (Hz):
11.8804 -0.2872 0.2603
-0.2405 11.6674 0.4607
0.3458 0.4523 12.8842
Diagonalized JT*J matrix:
J[18,20](DSO) -4.035 -4.878 2.017 iso= -2.298
J[18,20](PSO) 4.014 4.539 -1.680 iso= 2.291
J[18,20](FC) 12.123 12.123 12.123 iso= 12.123
J[18,20](SD) 0.009 0.050 0.027 iso= 0.029
J[18,20](SD/FC) -0.812 0.225 0.586 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 11.300 12.058 13.074 iso= 12.144
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5023
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4594 0.0529 -3.1258
1.8045 -1.1533 -2.3018
0.0246 0.1335 -0.6731
Paramagnetic contribution to J (Hz):
-0.3417 0.0533 2.9585
-1.6285 1.0757 2.2257
-0.1830 -0.1770 0.5817
Fermi-contact contribution to J (Hz):
-0.4325 0.0000 0.0000
0.0000 -0.4325 0.0000
0.0000 0.0000 -0.4325
Spin-dipolar contribution to J (Hz):
-0.0412 -0.0146 -0.0077
0.0575 -0.0306 0.0180
0.0089 0.0410 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0080 -0.0973 0.0543
-0.0973 0.1000 -0.0498
0.0543 -0.0498 -0.1077
Total spin-spin coupling tensor J (Hz):
-0.3479 -0.0056 -0.1208
0.1362 -0.4406 -0.1079
-0.0952 -0.0523 -0.6373
Diagonalized JT*J matrix:
J[18,21](DSO) 1.784 -1.473 -1.678 iso= -0.456
J[18,21](PSO) -1.525 1.324 1.517 iso= 0.439
J[18,21](FC) -0.433 -0.433 -0.433 iso= -0.433
J[18,21](SD) -0.027 -0.058 0.007 iso= -0.026
J[18,21](SD/FC) -0.068 0.169 -0.101 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.269 -0.471 -0.686 iso= -0.475
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7764
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8148 1.8912 0.8480
-1.0495 0.0861 3.0319
-2.5772 13.0669 1.1235
Paramagnetic contribution to J (Hz):
4.6396 -2.0698 -0.5618
0.6238 0.8606 -1.6070
2.5967 -11.0166 -0.0066
Fermi-contact contribution to J (Hz):
-14.8628 0.0000 0.0000
0.0000 -14.8628 0.0000
0.0000 0.0000 -14.8628
Spin-dipolar contribution to J (Hz):
-0.0499 -0.2071 0.4790
-0.4829 0.6515 -0.3953
0.1392 0.4061 0.6763
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.7964 2.0904 -1.8943
2.0904 -1.3123 0.1438
-1.8943 0.1438 -1.4815
Total spin-spin coupling tensor J (Hz):
-13.2915 1.7046 -1.1290
1.1818 -14.5768 1.1735
-1.7357 2.6002 -14.5511
Diagonalized JT*J matrix:
J[19,20](DSO) -5.415 8.662 -7.852 iso= -1.535
J[19,20](PSO) 4.076 -5.893 7.311 iso= 1.831
J[19,20](FC) -14.863 -14.863 -14.863 iso= -14.863
J[19,20](SD) -0.278 0.670 0.887 iso= 0.426
J[19,20](SD/FC) 4.184 -1.257 -2.925 iso= 0.001
--------------- --------------- --------------- ---------------
J[19,20](Total) -12.296 -12.681 -17.443 iso= -14.140
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4796
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7566 -4.6495 -0.3890
2.4989 -2.8157 -0.0321
0.6681 -0.5244 -0.7450
Paramagnetic contribution to J (Hz):
-2.8534 4.4745 0.4664
-2.6672 2.3864 0.0300
-0.6103 0.4888 0.3001
Fermi-contact contribution to J (Hz):
7.9722 0.0000 0.0000
0.0000 7.9722 0.0000
0.0000 0.0000 7.9722
Spin-dipolar contribution to J (Hz):
0.2619 -0.0817 0.0026
0.0469 0.2669 0.0267
0.0328 0.0486 0.0411
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1988 0.1995 -0.0459
0.1995 -0.2452 -0.0456
-0.0459 -0.0456 0.0462
Total spin-spin coupling tensor J (Hz):
9.3361 -0.0573 0.0340
0.0781 7.5646 -0.0210
0.0447 -0.0326 7.6146
Diagonalized JT*J matrix:
J[19,21](DSO) -2.661 -0.900 3.757 iso= 0.065
J[19,21](PSO) 2.218 0.467 -2.852 iso= -0.056
J[19,21](FC) 7.972 7.972 7.972 iso= 7.972
J[19,21](SD) 0.258 0.050 0.263 iso= 0.190
J[19,21](SD/FC) -0.234 0.037 0.197 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 7.553 7.626 9.337 iso= 8.172
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9191
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0144 0.6306 4.5932
2.9457 -3.1324 2.8990
1.1352 0.2889 -1.7767
Paramagnetic contribution to J (Hz):
0.3478 -0.4689 -4.2465
-2.6684 2.9220 -2.7892
-0.7984 -0.2504 1.6037
Fermi-contact contribution to J (Hz):
3.6281 0.0000 0.0000
0.0000 3.6281 0.0000
0.0000 0.0000 3.6281
Spin-dipolar contribution to J (Hz):
-0.0540 -0.0544 0.0080
0.0653 -0.0741 -0.0216
-0.0540 -0.0526 -0.0264
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6508 0.5003 -0.1934
0.5003 0.4030 0.1021
-0.1934 0.1021 0.2478
Total spin-spin coupling tensor J (Hz):
3.2854 0.6077 0.1612
0.8430 3.7466 0.1903
0.0893 0.0881 3.6765
Diagonalized JT*J matrix:
J[20,21](DSO) -2.900 -3.245 1.250 iso= -1.632
J[20,21](PSO) 2.834 2.964 -0.925 iso= 1.625
J[20,21](FC) 3.628 3.628 3.628 iso= 3.628
J[20,21](SD) -0.067 -0.006 -0.082 iso= -0.052
J[20,21](SD/FC) -0.740 0.282 0.459 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) 2.755 3.624 4.330 iso= 3.570
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 8.193 3.583 -0.470 0.101 0.000
11 H 8.193 0.000 -14.161 5.289 -0.149 0.044
12 H 3.583 -14.161 0.000 12.191 -0.201 0.333
13 H -0.470 5.289 12.191 0.000 4.298 -2.771
14 H 0.101 -0.149 -0.201 4.298 0.000 10.166
15 H 0.000 0.044 0.333 -2.771 10.166 0.000
16 H 0.000 0.000 -0.006 0.799 1.001 6.263
17 H 0.000 0.000 -0.019 -1.486 0.000 0.998
18 H 0.173 -0.339 -0.705 19.613 -1.514 0.811
19 H 1.063 -0.261 0.214 -0.338 0.000 0.000
20 H -3.767 0.217 3.318 -0.698 -0.023 0.000
21 H 9.594 1.051 -3.759 0.173 0.000 0.000
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.173 1.063 -3.767 9.594
11 H 0.000 0.000 -0.339 -0.261 0.217 1.051
12 H -0.006 -0.019 -0.705 0.214 3.318 -3.759
13 H 0.799 -1.486 19.613 -0.338 -0.698 0.173
14 H 1.001 0.000 -1.514 0.000 -0.023 0.000
15 H 6.263 0.998 0.811 0.000 0.000 0.000
16 H 0.000 10.144 -2.786 0.044 0.333 0.000
17 H 10.144 0.000 4.260 -0.160 -0.190 0.103
18 H -2.786 4.260 0.000 5.390 12.144 -0.475
19 H 0.044 -0.160 5.390 0.000 -14.140 8.172
20 H 0.333 -0.190 12.144 -14.140 0.000 3.570
21 H 0.000 0.103 -0.475 8.172 3.570 0.000
NMR spin-spin coupling calculation done in 6.1 sec
Maximum memory used throughout the entire PROP-calculation: 202.6 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 288.243 sec (= 4.804 min)
Startup calculation ... 11.226 sec (= 0.187 min) 3.9 %
SCF iterations ... 108.187 sec (= 1.803 min) 37.5 %
Property integrals ... 12.864 sec (= 0.214 min) 4.5 %
SCF Response ... 148.796 sec (= 2.480 min) 51.6 %
Property calculations ... 7.171 sec (= 0.120 min) 2.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 49 seconds 105 msec
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