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*****************
* O R C A *
*****************
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,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:07:54 2026
* Host name: algochem-pc1
* Process ID: 67469
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.901723 -0.577587 1.163963
C 2.581532 -0.685076 1.392770
C 1.555826 0.375391 1.109897
C 0.487296 -0.067131 0.095087
C -0.584529 0.998861 -0.151553
C -1.631843 0.627483 -1.221273
C -2.473643 -0.569908 -0.875073
C -3.796317 -0.541191 -0.635180
H 4.338125 0.345735 0.745944
H 4.596894 -1.401705 1.388469
H 2.189316 -1.632827 1.809264
H 2.057738 1.299499 0.748743
H 1.042604 0.651343 2.060422
H 0.985256 -0.327883 -0.865491
H 0.013638 -1.006732 0.455738
H -0.087478 1.945219 -0.459835
H -1.107645 1.224866 0.804190
H -1.098923 0.433661 -2.180877
H -2.294414 1.500462 -1.401146
H -1.947140 -1.540026 -0.806851
H -4.369717 0.400011 -0.694363
H -4.358299 -1.452469 -0.376747
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.373188 -1.091481 2.199571
1 C 6.0000 0 12.011 4.878388 -1.294606 2.631954
2 C 6.0000 0 12.011 2.940085 0.709386 2.097401
3 C 6.0000 0 12.011 0.920856 -0.126859 0.179688
4 C 6.0000 0 12.011 -1.104600 1.887574 -0.286394
5 C 6.0000 0 12.011 -3.083736 1.185771 -2.307872
6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653648
7 C 6.0000 0 12.011 -7.173999 -1.022703 -1.200316
8 H 1.0000 0 1.008 8.197868 0.653344 1.409630
9 H 1.0000 0 1.008 8.686871 -2.648839 2.623826
10 H 1.0000 0 1.008 4.137208 -3.085596 3.419013
11 H 1.0000 0 1.008 3.888561 2.455697 1.414919
12 H 1.0000 0 1.008 1.970236 1.230860 3.893633
13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541
14 H 1.0000 0 1.008 0.025772 -1.902448 0.861220
15 H 1.0000 0 1.008 -0.165309 3.675931 -0.868962
16 H 1.0000 0 1.008 -2.093146 2.314661 1.519699
17 H 1.0000 0 1.008 -2.076664 0.819501 -4.121260
18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647782
19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524727
20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156
21 H 1.0000 0 1.008 -8.235992 -2.744769 -0.711949
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344176627103 0.00000000 0.00000000
C 2 1 0 1.502225079891 125.59863074 0.00000000
C 3 2 1 1.538642719244 113.28707266 119.05093162
C 4 3 2 1.531658925574 113.07974413 177.91523923
C 5 4 3 1.542429613266 114.78775330 176.74296297
C 6 5 4 1.504070107037 114.33510256 63.25651813
C 7 6 5 1.344559343359 125.07412608 113.91403056
H 1 2 3 1.103499028386 121.31922259 0.84413478
H 1 2 3 1.101288400557 121.69713039 180.54260301
H 2 1 3 1.107037759380 118.71628482 178.90064289
H 3 2 1 1.111900833314 109.85579268 355.88999473
H 3 2 1 1.114918877414 109.17717018 239.80804519
H 4 3 2 1.112953665337 109.02095583 300.23034611
H 4 3 2 1.112326878200 108.95462704 55.26160197
H 5 4 3 1.112515596425 108.90496014 55.00255915
H 5 4 3 1.112732353951 109.39190514 299.59716645
H 6 5 4 1.114634707382 108.31839754 301.37644815
H 6 5 4 1.110606573279 109.15641421 185.90784166
H 7 6 5 1.105888142724 116.49396154 294.53828897
H 8 7 6 1.103698959088 121.31318004 0.90509879
H 8 7 6 1.101380486979 121.74503680 180.56443356
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540125700843 0.00000000 0.00000000
C 2 1 0 2.838793992502 125.59863074 0.00000000
C 3 2 1 2.907613357324 113.28707266 119.05093162
C 4 3 2 2.894415899910 113.07974413 177.91523923
C 5 4 3 2.914769549923 114.78775330 176.74296297
C 6 5 4 2.842280588517 114.33510256 63.25651813
C 7 6 5 2.540848929754 125.07412608 113.91403056
H 1 2 3 2.085310952698 121.31922259 0.84413478
H 1 2 3 2.081133471517 121.69713039 180.54260301
H 2 1 3 2.091998185138 118.71628482 178.90064289
H 3 2 1 2.101188063042 109.85579268 355.88999473
H 3 2 1 2.106891339850 109.17717018 239.80804519
H 4 3 2 2.103177627232 109.02095583 300.23034611
H 4 3 2 2.101993171197 108.95462704 55.26160197
H 5 4 3 2.102349796959 108.90496014 55.00255915
H 5 4 3 2.102759409321 109.39190514 299.59716645
H 6 5 4 2.106354336315 108.31839754 301.37644815
H 6 5 4 2.098742266030 109.15641421 185.90784166
H 7 6 5 2.089825724499 116.49396154 294.53828897
H 8 7 6 2.085688766971 121.31318004 0.90509879
H 8 7 6 2.081307489634 121.74503680 180.56443356
---------------------
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 8H basis set group => 2
Atom 9H basis set group => 2
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 8H basis set group => 2
Atom 9H basis set group => 2
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 8H basis set group => 2
Atom 9H basis set group => 2
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 8H basis set group => 2
Atom 9H basis set group => 2
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 8H basis set group => 2
Atom 9H basis set group => 2
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 ... 1282
Number of shells ... 410
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 ... 6472
# of shells in Aux-J ... 1516
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6472
# of shells in Aux-JK ... 1516
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6472
# of shells in Aux-C ... 1516
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 410
=> 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 ... 84255
Shell pairs after pre-screening ... 54373
Total number of primitive shell pairs ... 157382
Primitive shell pairs kept ... 80135
la=0 lb=0: 8480 shell pairs
la=1 lb=0: 13402 shell pairs
la=1 lb=1: 5407 shell pairs
la=2 lb=0: 8055 shell pairs
la=2 lb=1: 6401 shell pairs
la=2 lb=2: 1904 shell pairs
la=3 lb=0: 3659 shell pairs
la=3 lb=1: 2867 shell pairs
la=3 lb=2: 1660 shell pairs
la=3 lb=3: 405 shell pairs
la=4 lb=0: 843 shell pairs
la=4 lb=1: 677 shell pairs
la=4 lb=2: 406 shell pairs
la=4 lb=3: 182 shell pairs
la=4 lb=4: 25 shell pairs
Checking whether 4 symmetric matrices of dimension 1282 fit in memory
:Max Core in MB = 4096.00
MB in use = 73.03
MB left = 4022.97
MB needed = 25.10
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425117454669 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.575e-05
Time for diagonalization ... 0.208 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.136 sec
Total time needed ... 0.356 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 ... 97776
Total number of batches ... 1540
Average number of points per batch ... 63
Average number of grid points per atom ... 4444
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 9.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 151.8 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 .... 6472
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 62
Basis Dimension Dim .... 1282
Nuclear Repulsion ENuc .... 341.4251174547 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 62.004215016
EX = -44.942036547
EC = -1.988833255
EX+EC = -46.930869802
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.2 sec
Maximum memory used throughout the entire GUESS-calculation: 127.2 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 -312.6841978136446301 0.00e+00 6.76e-04 2.96e-02 1.70e-01 0.700 6.4
2 -312.8049440480642147 -1.21e-01 5.01e-04 1.78e-02 8.14e-02 0.700 6.4
***Turning on AO-DIIS***
3 -312.8480500882455431 -4.31e-02 2.22e-04 5.72e-03 2.52e-02 0.700 5.9
4 -312.8725837133135315 -2.45e-02 3.88e-04 1.03e-02 9.66e-03 0.000 5.7
5 -312.9280694352282239 -5.55e-02 9.18e-05 2.41e-03 8.08e-03 0.000 7.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -312.9287614401776523 -6.92e-04 3.74e-05 1.17e-03 1.85e-03 8.6
*** Restarting incremental Fock matrix formation ***
7 -312.9288187147656686 -5.73e-05 4.18e-05 1.61e-03 3.00e-04 6.3
8 -312.9288126548662490 6.06e-06 1.27e-05 5.61e-04 8.45e-04 5.0
9 -312.9288251002334960 -1.24e-05 1.42e-05 5.28e-04 2.48e-04 5.0
10 -312.9288234263273694 1.67e-06 5.29e-06 1.66e-04 1.15e-04 5.0
11 -312.9288267233575311 -3.30e-06 2.15e-06 6.66e-05 1.60e-05 4.9
12 -312.9288267599364985 -3.66e-08 7.67e-07 1.58e-05 1.72e-05 4.7
13 -312.9288266059236889 1.54e-07 8.27e-07 1.98e-05 1.36e-05 4.4
14 -312.9288265205603352 8.54e-08 4.68e-07 1.09e-05 2.20e-05 5.4
15 -312.9288265490230856 -2.85e-08 8.56e-07 3.15e-05 2.33e-06 5.6
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.92882633092285 Eh -8515.22627 eV
Components:
Nuclear Repulsion : 341.42511745466874 Eh 9290.64977 eV
Electronic Energy : -654.35394378559158 Eh -17805.87604 eV
One Electron Energy: -1096.36289521335289 Eh -29833.55109 eV
Two Electron Energy: 442.00895142776125 Eh 12027.67504 eV
Virial components:
Potential Energy : -623.97256674661048 Eh -16979.15674 eV
Kinetic Energy : 311.04374041568764 Eh 8463.93047 eV
Virial Ratio : 2.00606051712443
DFT components:
N(Alpha) : 30.999995733661 electrons
N(Beta) : 30.999995733661 electrons
N(Total) : 61.999991467321 electrons
E(X) : -46.085996914794 Eh
E(C) : -1.988225932390 Eh
E(XC) : -48.074222847183 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.8463e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1540e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.5578e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8465e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3316e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.1727e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.892739 -269.1951
1 2.0000 -9.892696 -269.1939
2 2.0000 -9.892050 -269.1764
3 2.0000 -9.891418 -269.1592
4 2.0000 -9.889701 -269.1125
5 2.0000 -9.888601 -269.0825
6 2.0000 -9.881414 -268.8869
7 2.0000 -9.880457 -268.8609
8 2.0000 -0.743341 -20.2273
9 2.0000 -0.718761 -19.5585
10 2.0000 -0.680339 -18.5130
11 2.0000 -0.636154 -17.3106
12 2.0000 -0.577379 -15.7113
13 2.0000 -0.532098 -14.4791
14 2.0000 -0.495300 -13.4778
15 2.0000 -0.488159 -13.2835
16 2.0000 -0.432716 -11.7748
17 2.0000 -0.414248 -11.2723
18 2.0000 -0.407988 -11.1019
19 2.0000 -0.390467 -10.6251
20 2.0000 -0.366126 -9.9628
21 2.0000 -0.361526 -9.8376
22 2.0000 -0.354633 -9.6501
23 2.0000 -0.325229 -8.8499
24 2.0000 -0.313523 -8.5314
25 2.0000 -0.306235 -8.3331
26 2.0000 -0.299013 -8.1365
27 2.0000 -0.285030 -7.7561
28 2.0000 -0.280196 -7.6245
29 2.0000 -0.231875 -6.3096
30 2.0000 -0.228216 -6.2101
31 0.0000 -0.035246 -0.9591
32 0.0000 -0.032005 -0.8709
33 0.0000 -0.006052 -0.1647
34 0.0000 -0.002846 -0.0774
35 0.0000 0.003732 0.1016
36 0.0000 0.005707 0.1553
37 0.0000 0.018407 0.5009
38 0.0000 0.021208 0.5771
39 0.0000 0.040298 1.0966
40 0.0000 0.042562 1.1582
41 0.0000 0.045261 1.2316
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.222405
1 C : -0.101549
2 C : -0.166652
3 C : -0.203503
4 C : -0.200477
5 C : -0.171982
6 C : -0.111217
7 C : -0.216253
8 H : 0.088509
9 H : 0.103239
10 H : 0.079417
11 H : 0.088546
12 H : 0.110990
13 H : 0.121906
14 H : 0.113835
15 H : 0.105907
16 H : 0.121661
17 H : 0.105240
18 H : 0.087138
19 H : 0.079766
20 H : 0.086960
21 H : 0.100924
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.227157 s : 3.227157
pz : 0.982436 p : 2.929292
px : 0.941119
py : 1.005737
dz2 : 0.004903 d : 0.060104
dxz : 0.013014
dyz : 0.003515
dx2y2 : 0.010344
dxy : 0.028328
f0 : 0.000834 f : 0.005413
f+1 : 0.000693
f-1 : 0.000278
f+2 : 0.000938
f-2 : 0.000435
f+3 : 0.000934
f-3 : 0.001301
g0 : 0.000016 g : 0.000439
g+1 : 0.000038
g-1 : 0.000015
g+2 : 0.000033
g-2 : 0.000010
g+3 : 0.000092
g-3 : 0.000017
g+4 : 0.000112
g-4 : 0.000106
1 C s : 3.193959 s : 3.193959
pz : 0.949104 p : 2.796319
px : 0.897798
py : 0.949417
dz2 : 0.006281 d : 0.102914
dxz : 0.024654
dyz : 0.009884
dx2y2 : 0.028231
dxy : 0.033863
f0 : 0.001077 f : 0.007884
f+1 : 0.000880
f-1 : 0.000394
f+2 : 0.001017
f-2 : 0.000968
f+3 : 0.001394
f-3 : 0.002155
g0 : 0.000019 g : 0.000473
g+1 : 0.000044
g-1 : 0.000020
g+2 : 0.000035
g-2 : 0.000018
g+3 : 0.000088
g-3 : 0.000031
g+4 : 0.000104
g-4 : 0.000115
2 C s : 3.241791 s : 3.241791
pz : 0.958623 p : 2.806839
px : 0.915964
py : 0.932252
dz2 : 0.023335 d : 0.110629
dxz : 0.027017
dyz : 0.016923
dx2y2 : 0.019095
dxy : 0.024260
f0 : 0.000892 f : 0.006943
f+1 : 0.001244
f-1 : 0.000527
f+2 : 0.000718
f-2 : 0.001315
f+3 : 0.001285
f-3 : 0.000961
g0 : 0.000027 g : 0.000449
g+1 : 0.000075
g-1 : 0.000032
g+2 : 0.000027
g-2 : 0.000080
g+3 : 0.000062
g-3 : 0.000047
g+4 : 0.000044
g-4 : 0.000055
3 C s : 3.227396 s : 3.227396
pz : 0.994179 p : 2.848837
px : 0.902019
py : 0.952639
dz2 : 0.025305 d : 0.119694
dxz : 0.026698
dyz : 0.018797
dx2y2 : 0.022997
dxy : 0.025896
f0 : 0.000940 f : 0.007136
f+1 : 0.001244
f-1 : 0.000560
f+2 : 0.000752
f-2 : 0.001375
f+3 : 0.001255
f-3 : 0.001010
g0 : 0.000029 g : 0.000440
g+1 : 0.000076
g-1 : 0.000034
g+2 : 0.000027
g-2 : 0.000073
g+3 : 0.000058
g-3 : 0.000044
g+4 : 0.000043
g-4 : 0.000057
4 C s : 3.259706 s : 3.259706
pz : 0.963676 p : 2.812954
px : 0.905447
py : 0.943831
dz2 : 0.024668 d : 0.120290
dxz : 0.029927
dyz : 0.017410
dx2y2 : 0.023294
dxy : 0.024991
f0 : 0.000971 f : 0.007089
f+1 : 0.001260
f-1 : 0.000538
f+2 : 0.000799
f-2 : 0.001353
f+3 : 0.001230
f-3 : 0.000939
g0 : 0.000030 g : 0.000437
g+1 : 0.000081
g-1 : 0.000028
g+2 : 0.000034
g-2 : 0.000071
g+3 : 0.000053
g-3 : 0.000040
g+4 : 0.000043
g-4 : 0.000058
5 C s : 3.230122 s : 3.230122
pz : 0.950752 p : 2.824541
px : 0.951890
py : 0.921900
dz2 : 0.026110 d : 0.110063
dxz : 0.023577
dyz : 0.014098
dx2y2 : 0.014777
dxy : 0.031502
f0 : 0.000829 f : 0.006810
f+1 : 0.001288
f-1 : 0.000750
f+2 : 0.000641
f-2 : 0.001136
f+3 : 0.001033
f-3 : 0.001133
g0 : 0.000036 g : 0.000445
g+1 : 0.000083
g-1 : 0.000019
g+2 : 0.000034
g-2 : 0.000078
g+3 : 0.000053
g-3 : 0.000035
g+4 : 0.000058
g-4 : 0.000049
6 C s : 3.189921 s : 3.189921
pz : 0.931923 p : 2.805886
px : 0.914002
py : 0.959961
dz2 : 0.008417 d : 0.107088
dxz : 0.023855
dyz : 0.007368
dx2y2 : 0.027758
dxy : 0.039691
f0 : 0.000885 f : 0.007850
f+1 : 0.000945
f-1 : 0.000726
f+2 : 0.000894
f-2 : 0.000737
f+3 : 0.001178
f-3 : 0.002484
g0 : 0.000026 g : 0.000473
g+1 : 0.000033
g-1 : 0.000010
g+2 : 0.000041
g-2 : 0.000027
g+3 : 0.000078
g-3 : 0.000014
g+4 : 0.000113
g-4 : 0.000130
7 C s : 3.222429 s : 3.222429
pz : 0.979980 p : 2.927024
px : 0.941743
py : 1.005302
dz2 : 0.006050 d : 0.060955
dxz : 0.011987
dyz : 0.001780
dx2y2 : 0.010171
dxy : 0.030966
f0 : 0.000718 f : 0.005405
f+1 : 0.000816
f-1 : 0.000534
f+2 : 0.000691
f-2 : 0.000241
f+3 : 0.001088
f-3 : 0.001317
g0 : 0.000018 g : 0.000439
g+1 : 0.000028
g-1 : 0.000008
g+2 : 0.000038
g-2 : 0.000020
g+3 : 0.000078
g-3 : 0.000007
g+4 : 0.000113
g-4 : 0.000130
8 H s : 0.862971 s : 0.862971
pz : 0.018120 p : 0.044729
px : 0.010750
py : 0.015859
dz2 : 0.000626 d : 0.003762
dxz : 0.000432
dyz : 0.000828
dx2y2 : 0.001012
dxy : 0.000865
f0 : 0.000001 f : 0.000028
f+1 : 0.000003
f-1 : 0.000009
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000002
f-3 : 0.000007
9 H s : 0.848923 s : 0.848923
pz : 0.018005 p : 0.044042
px : 0.012335
py : 0.013702
dz2 : 0.000304 d : 0.003768
dxz : 0.000707
dyz : 0.000765
dx2y2 : 0.001406
dxy : 0.000586
f0 : 0.000004 f : 0.000028
f+1 : 0.000002
f-1 : 0.000003
f+2 : 0.000001
f-2 : 0.000008
f+3 : 0.000004
f-3 : 0.000007
10 H s : 0.873255 s : 0.873255
pz : 0.017279 p : 0.043591
px : 0.011922
py : 0.014390
dz2 : 0.000562 d : 0.003710
dxz : 0.000449
dyz : 0.000833
dx2y2 : 0.000907
dxy : 0.000958
f0 : 0.000001 f : 0.000028
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000007
11 H s : 0.865944 s : 0.865944
pz : 0.014419 p : 0.041211
px : 0.014406
py : 0.012386
dz2 : 0.000547 d : 0.004262
dxz : 0.000659
dyz : 0.001006
dx2y2 : 0.001172
dxy : 0.000879
f0 : 0.000002 f : 0.000037
f+1 : 0.000003
f-1 : 0.000007
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000011
12 H s : 0.842991 s : 0.842991
pz : 0.013153 p : 0.041839
px : 0.014477
py : 0.014208
dz2 : 0.001179 d : 0.004143
dxz : 0.000932
dyz : 0.001052
dx2y2 : 0.000353
dxy : 0.000626
f0 : 0.000010 f : 0.000037
f+1 : 0.000006
f-1 : 0.000006
f+2 : 0.000006
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.831711 s : 0.831711
pz : 0.014590 p : 0.042267
px : 0.014316
py : 0.013360
dz2 : 0.001109 d : 0.004081
dxz : 0.001030
dyz : 0.001051
dx2y2 : 0.000331
dxy : 0.000561
f0 : 0.000010 f : 0.000035
f+1 : 0.000005
f-1 : 0.000006
f+2 : 0.000005
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000001
14 H s : 0.840681 s : 0.840681
pz : 0.014620 p : 0.041390
px : 0.015751
py : 0.011019
dz2 : 0.000521 d : 0.004059
dxz : 0.000669
dyz : 0.000969
dx2y2 : 0.000983
dxy : 0.000916
f0 : 0.000002 f : 0.000036
f+1 : 0.000003
f-1 : 0.000007
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000010
15 H s : 0.851090 s : 0.851090
pz : 0.014177 p : 0.038916
px : 0.013207
py : 0.011532
dz2 : 0.000443 d : 0.004052
dxz : 0.000637
dyz : 0.001010
dx2y2 : 0.001075
dxy : 0.000887
f0 : 0.000003 f : 0.000036
f+1 : 0.000003
f-1 : 0.000005
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000011
16 H s : 0.834779 s : 0.834779
pz : 0.011467 p : 0.039493
px : 0.013595
py : 0.014430
dz2 : 0.001072 d : 0.004031
dxz : 0.000930
dyz : 0.001072
dx2y2 : 0.000340
dxy : 0.000617
f0 : 0.000010 f : 0.000035
f+1 : 0.000005
f-1 : 0.000006
f+2 : 0.000005
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000001
17 H s : 0.848848 s : 0.848848
pz : 0.012550 p : 0.041724
px : 0.015054
py : 0.014119
dz2 : 0.001134 d : 0.004151
dxz : 0.000914
dyz : 0.001130
dx2y2 : 0.000317
dxy : 0.000657
f0 : 0.000012 f : 0.000037
f+1 : 0.000004
f-1 : 0.000006
f+2 : 0.000005
f-2 : 0.000009
f+3 : 0.000001
f-3 : 0.000002
18 H s : 0.868163 s : 0.868163
pz : 0.014369 p : 0.040405
px : 0.013223
py : 0.012813
dz2 : 0.000282 d : 0.004256
dxz : 0.000815
dyz : 0.000984
dx2y2 : 0.001578
dxy : 0.000597
f0 : 0.000005 f : 0.000038
f+1 : 0.000002
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000009
f+3 : 0.000004
f-3 : 0.000012
19 H s : 0.871959 s : 0.871959
pz : 0.017097 p : 0.044495
px : 0.013370
py : 0.014028
dz2 : 0.000199 d : 0.003753
dxz : 0.000489
dyz : 0.000992
dx2y2 : 0.001231
dxy : 0.000841
f0 : 0.000006 f : 0.000028
f+1 : 0.000001
f-1 : 0.000000
f+2 : 0.000002
f-2 : 0.000008
f+3 : 0.000002
f-3 : 0.000010
20 H s : 0.864588 s : 0.864588
pz : 0.017839 p : 0.044668
px : 0.011380
py : 0.015450
dz2 : 0.000223 d : 0.003756
dxz : 0.000507
dyz : 0.000971
dx2y2 : 0.001336
dxy : 0.000719
f0 : 0.000006 f : 0.000028
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000001
f-2 : 0.000008
f+3 : 0.000001
f-3 : 0.000010
21 H s : 0.850982 s : 0.850982
pz : 0.018875 p : 0.044286
px : 0.011941
py : 0.013470
dz2 : 0.000407 d : 0.003780
dxz : 0.000534
dyz : 0.000858
dx2y2 : 0.001264
dxy : 0.000717
f0 : 0.000004 f : 0.000028
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.243505
1 C : 0.072285
2 C : 0.119477
3 C : 0.133495
4 C : 0.139962
5 C : 0.120496
6 C : 0.070466
7 C : 0.245732
8 H : -0.110481
9 H : -0.112012
10 H : -0.088564
11 H : -0.064690
12 H : -0.063626
13 H : -0.063829
14 H : -0.069683
15 H : -0.066157
16 H : -0.064977
17 H : -0.064397
18 H : -0.064872
19 H : -0.091049
20 H : -0.109458
21 H : -0.111623
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.625780 s : 2.625780
pz : 0.820504 p : 2.761793
px : 1.005190
py : 0.936099
dz2 : 0.024567 d : 0.336185
dxz : 0.059752
dyz : 0.016885
dx2y2 : 0.078905
dxy : 0.156076
f0 : 0.002353 f : 0.030976
f+1 : 0.003494
f-1 : 0.000960
f+2 : 0.005340
f-2 : 0.002072
f+3 : 0.006375
f-3 : 0.010384
g0 : 0.000134 g : 0.001761
g+1 : 0.000316
g-1 : 0.000101
g+2 : 0.000163
g-2 : 0.000191
g+3 : 0.000179
g-3 : 0.000099
g+4 : 0.000217
g-4 : 0.000360
1 C s : 2.616418 s : 2.616418
pz : 0.796562 p : 2.722695
px : 1.015059
py : 0.911075
dz2 : 0.035737 d : 0.538656
dxz : 0.116596
dyz : 0.051181
dx2y2 : 0.154702
dxy : 0.180440
f0 : 0.003803 f : 0.047495
f+1 : 0.004915
f-1 : 0.001736
f+2 : 0.005956
f-2 : 0.006154
f+3 : 0.009113
f-3 : 0.015818
g0 : 0.000188 g : 0.002450
g+1 : 0.000419
g-1 : 0.000160
g+2 : 0.000161
g-2 : 0.000250
g+3 : 0.000243
g-3 : 0.000181
g+4 : 0.000278
g-4 : 0.000571
2 C s : 2.544445 s : 2.544445
pz : 0.910064 p : 2.731283
px : 0.909058
py : 0.912161
dz2 : 0.107602 d : 0.550606
dxz : 0.123048
dyz : 0.081440
dx2y2 : 0.100435
dxy : 0.138080
f0 : 0.006820 f : 0.052759
f+1 : 0.008320
f-1 : 0.005191
f+2 : 0.006846
f-2 : 0.008020
f+3 : 0.009613
f-3 : 0.007949
g0 : 0.000079 g : 0.001431
g+1 : 0.000224
g-1 : 0.000132
g+2 : 0.000112
g-2 : 0.000144
g+3 : 0.000208
g-3 : 0.000144
g+4 : 0.000115
g-4 : 0.000273
3 C s : 2.541885 s : 2.541885
pz : 0.911384 p : 2.717242
px : 0.899419
py : 0.906438
dz2 : 0.108811 d : 0.554131
dxz : 0.126141
dyz : 0.083225
dx2y2 : 0.104880
dxy : 0.131074
f0 : 0.007099 f : 0.051870
f+1 : 0.007926
f-1 : 0.005085
f+2 : 0.006779
f-2 : 0.008341
f+3 : 0.008808
f-3 : 0.007832
g0 : 0.000060 g : 0.001377
g+1 : 0.000229
g-1 : 0.000139
g+2 : 0.000114
g-2 : 0.000127
g+3 : 0.000205
g-3 : 0.000150
g+4 : 0.000100
g-4 : 0.000252
4 C s : 2.543584 s : 2.543584
pz : 0.908750 p : 2.712358
px : 0.898989
py : 0.904619
dz2 : 0.110376 d : 0.551385
dxz : 0.131218
dyz : 0.078068
dx2y2 : 0.101305
dxy : 0.130419
f0 : 0.007268 f : 0.051341
f+1 : 0.007698
f-1 : 0.005260
f+2 : 0.006545
f-2 : 0.008545
f+3 : 0.008575
f-3 : 0.007449
g0 : 0.000064 g : 0.001370
g+1 : 0.000236
g-1 : 0.000130
g+2 : 0.000115
g-2 : 0.000128
g+3 : 0.000184
g-3 : 0.000169
g+4 : 0.000089
g-4 : 0.000255
5 C s : 2.544314 s : 2.544314
pz : 0.905295 p : 2.735312
px : 0.914684
py : 0.915333
dz2 : 0.118417 d : 0.546271
dxz : 0.118001
dyz : 0.073388
dx2y2 : 0.089124
dxy : 0.147341
f0 : 0.006384 f : 0.052192
f+1 : 0.008691
f-1 : 0.006302
f+2 : 0.006787
f-2 : 0.007150
f+3 : 0.008027
f-3 : 0.008853
g0 : 0.000098 g : 0.001415
g+1 : 0.000221
g-1 : 0.000100
g+2 : 0.000119
g-2 : 0.000161
g+3 : 0.000191
g-3 : 0.000153
g+4 : 0.000188
g-4 : 0.000184
6 C s : 2.614381 s : 2.614381
pz : 0.777322 p : 2.727642
px : 1.017024
py : 0.933296
dz2 : 0.048255 d : 0.537469
dxz : 0.099187
dyz : 0.039713
dx2y2 : 0.148673
dxy : 0.201640
f0 : 0.002369 f : 0.047605
f+1 : 0.004149
f-1 : 0.003571
f+2 : 0.006731
f-2 : 0.004660
f+3 : 0.007963
f-3 : 0.018162
g0 : 0.000219 g : 0.002437
g+1 : 0.000344
g-1 : 0.000126
g+2 : 0.000280
g-2 : 0.000314
g+3 : 0.000176
g-3 : 0.000159
g+4 : 0.000269
g-4 : 0.000550
7 C s : 2.625572 s : 2.625572
pz : 0.805626 p : 2.758715
px : 1.000897
py : 0.952192
dz2 : 0.027711 d : 0.337201
dxz : 0.049636
dyz : 0.008358
dx2y2 : 0.078787
dxy : 0.172708
f0 : 0.001414 f : 0.031019
f+1 : 0.003335
f-1 : 0.001703
f+2 : 0.005710
f-2 : 0.001228
f+3 : 0.006606
f-3 : 0.011023
g0 : 0.000149 g : 0.001761
g+1 : 0.000313
g-1 : 0.000067
g+2 : 0.000241
g-2 : 0.000204
g+3 : 0.000119
g-3 : 0.000094
g+4 : 0.000137
g-4 : 0.000439
8 H s : 0.811831 s : 0.811831
pz : 0.074138 p : 0.238881
px : 0.062038
py : 0.102705
dz2 : 0.008350 d : 0.058185
dxz : 0.005977
dyz : 0.013083
dx2y2 : 0.015242
dxy : 0.015533
f0 : 0.000086 f : 0.001583
f+1 : 0.000090
f-1 : 0.000305
f+2 : 0.000201
f-2 : 0.000246
f+3 : 0.000248
f-3 : 0.000407
9 H s : 0.814556 s : 0.814556
pz : 0.069815 p : 0.238050
px : 0.074869
py : 0.093366
dz2 : 0.005306 d : 0.057816
dxz : 0.008610
dyz : 0.010780
dx2y2 : 0.020048
dxy : 0.013073
f0 : 0.000166 f : 0.001590
f+1 : 0.000116
f-1 : 0.000135
f+2 : 0.000070
f-2 : 0.000317
f+3 : 0.000328
f-3 : 0.000459
10 H s : 0.797638 s : 0.797638
pz : 0.068330 p : 0.230350
px : 0.060076
py : 0.101944
dz2 : 0.008189 d : 0.058974
dxz : 0.005529
dyz : 0.013604
dx2y2 : 0.015627
dxy : 0.016024
f0 : 0.000089 f : 0.001603
f+1 : 0.000071
f-1 : 0.000308
f+2 : 0.000225
f-2 : 0.000235
f+3 : 0.000266
f-3 : 0.000409
11 H s : 0.771163 s : 0.771163
pz : 0.065722 p : 0.229717
px : 0.066820
py : 0.097175
dz2 : 0.008455 d : 0.062154
dxz : 0.007233
dyz : 0.013772
dx2y2 : 0.017349
dxy : 0.015345
f0 : 0.000113 f : 0.001655
f+1 : 0.000113
f-1 : 0.000285
f+2 : 0.000177
f-2 : 0.000257
f+3 : 0.000263
f-3 : 0.000447
12 H s : 0.767144 s : 0.767144
pz : 0.097029 p : 0.232839
px : 0.071683
py : 0.064127
dz2 : 0.018834 d : 0.062008
dxz : 0.015062
dyz : 0.016009
dx2y2 : 0.004618
dxy : 0.007485
f0 : 0.000430 f : 0.001635
f+1 : 0.000298
f-1 : 0.000294
f+2 : 0.000235
f-2 : 0.000297
f+3 : 0.000033
f-3 : 0.000049
13 H s : 0.769748 s : 0.769748
pz : 0.099330 p : 0.230345
px : 0.066880
py : 0.064134
dz2 : 0.018585 d : 0.062089
dxz : 0.015771
dyz : 0.016629
dx2y2 : 0.004142
dxy : 0.006962
f0 : 0.000440 f : 0.001647
f+1 : 0.000307
f-1 : 0.000310
f+2 : 0.000222
f-2 : 0.000297
f+3 : 0.000028
f-3 : 0.000043
14 H s : 0.770752 s : 0.770752
pz : 0.067497 p : 0.235287
px : 0.069757
py : 0.098033
dz2 : 0.008614 d : 0.061997
dxz : 0.006858
dyz : 0.014125
dx2y2 : 0.016492
dxy : 0.015908
f0 : 0.000112 f : 0.001647
f+1 : 0.000105
f-1 : 0.000297
f+2 : 0.000180
f-2 : 0.000251
f+3 : 0.000269
f-3 : 0.000434
15 H s : 0.771830 s : 0.771830
pz : 0.064285 p : 0.230672
px : 0.068760
py : 0.097626
dz2 : 0.007603 d : 0.062007
dxz : 0.006988
dyz : 0.014215
dx2y2 : 0.017494
dxy : 0.015707
f0 : 0.000132 f : 0.001648
f+1 : 0.000099
f-1 : 0.000262
f+2 : 0.000153
f-2 : 0.000263
f+3 : 0.000272
f-3 : 0.000468
16 H s : 0.770682 s : 0.770682
pz : 0.099705 p : 0.230661
px : 0.068157
py : 0.062799
dz2 : 0.018883 d : 0.061988
dxz : 0.015550
dyz : 0.016134
dx2y2 : 0.004135
dxy : 0.007287
f0 : 0.000449 f : 0.001646
f+1 : 0.000305
f-1 : 0.000290
f+2 : 0.000215
f-2 : 0.000310
f+3 : 0.000028
f-3 : 0.000049
17 H s : 0.767784 s : 0.767784
pz : 0.098417 p : 0.233026
px : 0.072609
py : 0.062000
dz2 : 0.019936 d : 0.061952
dxz : 0.015392
dyz : 0.014991
dx2y2 : 0.004308
dxy : 0.007326
f0 : 0.000494 f : 0.001636
f+1 : 0.000318
f-1 : 0.000249
f+2 : 0.000209
f-2 : 0.000291
f+3 : 0.000028
f-3 : 0.000047
18 H s : 0.771371 s : 0.771371
pz : 0.061772 p : 0.229578
px : 0.076397
py : 0.091409
dz2 : 0.004761 d : 0.062263
dxz : 0.009882
dyz : 0.013265
dx2y2 : 0.020842
dxy : 0.013514
f0 : 0.000207 f : 0.001661
f+1 : 0.000087
f-1 : 0.000137
f+2 : 0.000075
f-2 : 0.000365
f+3 : 0.000283
f-3 : 0.000507
19 H s : 0.795713 s : 0.795713
pz : 0.062275 p : 0.234509
px : 0.069664
py : 0.102571
dz2 : 0.004546 d : 0.059219
dxz : 0.005085
dyz : 0.013766
dx2y2 : 0.019647
dxy : 0.016174
f0 : 0.000196 f : 0.001609
f+1 : 0.000064
f-1 : 0.000131
f+2 : 0.000087
f-2 : 0.000260
f+3 : 0.000282
f-3 : 0.000589
20 H s : 0.811158 s : 0.811158
pz : 0.066347 p : 0.238569
px : 0.068288
py : 0.103934
dz2 : 0.004206 d : 0.058149
dxz : 0.005715
dyz : 0.013543
dx2y2 : 0.019247
dxy : 0.015439
f0 : 0.000203 f : 0.001582
f+1 : 0.000070
f-1 : 0.000115
f+2 : 0.000056
f-2 : 0.000295
f+3 : 0.000273
f-3 : 0.000570
21 H s : 0.814497 s : 0.814497
pz : 0.070905 p : 0.237777
px : 0.067518
py : 0.099354
dz2 : 0.005894 d : 0.057761
dxz : 0.006349
dyz : 0.012556
dx2y2 : 0.018450
dxy : 0.014512
f0 : 0.000140 f : 0.001588
f+1 : 0.000099
f-1 : 0.000193
f+2 : 0.000105
f-2 : 0.000278
f+3 : 0.000258
f-3 : 0.000515
*****************************
* 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 6.2224 6.0000 -0.2224 3.9108 3.9108 -0.0000
1 C 6.1015 6.0000 -0.1015 3.9187 3.9187 0.0000
2 C 6.1667 6.0000 -0.1667 3.8935 3.8935 -0.0000
3 C 6.2035 6.0000 -0.2035 3.7824 3.7824 0.0000
4 C 6.2005 6.0000 -0.2005 3.8014 3.8014 -0.0000
5 C 6.1720 6.0000 -0.1720 3.9249 3.9249 -0.0000
6 C 6.1112 6.0000 -0.1112 3.9284 3.9284 0.0000
7 C 6.2163 6.0000 -0.2163 3.9253 3.9253 0.0000
8 H 0.9115 1.0000 0.0885 1.0427 1.0427 0.0000
9 H 0.8968 1.0000 0.1032 1.0237 1.0237 0.0000
10 H 0.9206 1.0000 0.0794 1.0371 1.0371 0.0000
11 H 0.9115 1.0000 0.0885 1.0233 1.0233 0.0000
12 H 0.8890 1.0000 0.1110 1.0106 1.0106 -0.0000
13 H 0.8781 1.0000 0.1219 1.0226 1.0226 0.0000
14 H 0.8862 1.0000 0.1138 1.0166 1.0166 0.0000
15 H 0.8941 1.0000 0.1059 1.0052 1.0052 -0.0000
16 H 0.8783 1.0000 0.1217 1.0093 1.0093 0.0000
17 H 0.8948 1.0000 0.1052 1.0091 1.0091 -0.0000
18 H 0.9129 1.0000 0.0871 1.0219 1.0219 0.0000
19 H 0.9202 1.0000 0.0798 1.0457 1.0457 -0.0000
20 H 0.9130 1.0000 0.0870 1.0450 1.0450 -0.0000
21 H 0.8991 1.0000 0.1009 1.0241 1.0241 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8538 B( 0-C , 8-H ) : 0.9930 B( 0-C , 9-H ) : 0.9876
B( 1-C , 2-C ) : 1.0153 B( 1-C , 10-H ) : 0.9884 B( 2-C , 3-C ) : 0.8993
B( 2-C , 11-H ) : 0.9763 B( 2-C , 12-H ) : 0.9650 B( 3-C , 4-C ) : 0.9156
B( 3-C , 13-H ) : 0.9789 B( 3-C , 14-H ) : 0.9687 B( 4-C , 5-C ) : 0.9311
B( 4-C , 15-H ) : 0.9783 B( 4-C , 16-H ) : 0.9683 B( 5-C , 6-C ) : 1.0050
B( 5-C , 17-H ) : 0.9638 B( 5-C , 18-H ) : 0.9783 B( 6-C , 7-C ) : 1.8664
B( 6-C , 19-H ) : 0.9887 B( 7-C , 20-H ) : 0.9921 B( 7-C , 21-H ) : 0.9878
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 34 sec
Total time .... 94.207 sec
Sum of individual times .... 88.627 sec ( 94.1%)
SCF preparation .... 0.714 sec ( 0.8%)
Fock matrix formation .... 77.183 sec ( 81.9%)
Startup .... 0.279 sec ( 0.4% of F)
Split-RI-J .... 62.028 sec ( 80.4% of F)
XC integration .... 19.063 sec ( 24.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.264 sec ( 11.9% of XC)
Density eval. .... 6.244 sec ( 32.8% of XC)
XC-Functional eval. .... 0.076 sec ( 0.4% of XC)
XC-Potential eval. .... 8.203 sec ( 43.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.072 sec ( 1.1%)
Total Energy calculation .... 0.498 sec ( 0.5%)
Population analysis .... 0.339 sec ( 0.4%)
Orbital Transformation .... 1.081 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.274 sec ( 4.5%)
SOSCF solution .... 3.466 sec ( 3.7%)
Finished LeanSCF after 94.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 163.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 22
Number of basis functions ... 1282
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 14 nuclei)
Geometric perturbations ... NO ( 22 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0076, -0.0829, 0.2022)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 4.7 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 4.2 sec)
Property integrals calculated in 9.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 169.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.928826330923
------------------------- --------------------
************************************************************
* 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 ... 1282
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 ... 0.007556 -0.082861 0.202187
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 ( 36 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 36
Total number of triplet perturbations ... 84
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1282
Dimension of the CPSCF-problem ... 38781
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 36
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.1340e-17 ( 2.5 sec 36/ 36 done)
CP-SCF equations solved in 2.5 sec
Response densities calculated in 1.8 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1282
Dimension of the CPSCF-problem ... 38781
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 84
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.8121e-01 ( 34.2 sec 0/ 84 done)
ITERATION 1: ||err||_max = 8.3324e-02 ( 39.7 sec 0/ 84 done)
ITERATION 2: ||err||_max = 2.2476e-02 ( 20.4 sec 0/ 84 done)
ITERATION 3: ||err||_max = 2.1018e-03 ( 20.4 sec 8/ 84 done)
ITERATION 4: ||err||_max = 2.7948e-04 ( 18.8 sec 72/ 84 done)
ITERATION 5: ||err||_max = 2.7084e-05 ( 4.0 sec 84/ 84 done)
CP-SCF equations solved in 137.6 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2257.2 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 ... 1282
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 ... 0.007556 -0.082861 0.202187
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 14 nuclei, 66 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -312.9288263309228455 Eh
Basis : AO
X Y Z
Electronic contribution: 0.061742048 -0.868118321 0.217360547
Nuclear contribution : -0.090085120 0.987925340 -0.253718981
-----------------------------------------
Total Dipole Moment : -0.028343072 0.119807019 -0.036358434
-----------------------------------------
Magnitude (a.u.) : 0.128370508
Magnitude (Debye) : 0.326291900
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.205757 0.021543 0.020632
Rotational constants in MHz : 6168.446081 645.852044 618.542945
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.043419 -0.119995 0.013967
x,y,z [Debye]: 0.110362 -0.305002 0.035501
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 66
----
Number of nuclear pairs to calculate DSO terms: 66
Number of nuclear pairs to calculate PSO terms: 66
Number of nuclear pairs to calculate FC terms: 66
Number of nuclear pairs to calculate SD terms: 66
Number of nuclear pairs to calculate SD/FC terms: 66
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.6 sec)
Processing PSO nuclear pairs ... done ( 1.4 sec)
Processing SD/FC nuclear pairs ... done ( 2.9 sec)
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-9.1819 -6.1048 2.6681
2.5670 4.3221 -4.6192
-0.6942 -3.4458 -5.2916
Paramagnetic contribution to J (Hz):
9.0634 5.1155 -2.4360
-2.3652 -2.2381 3.3060
0.4633 2.2957 4.5397
Fermi-contact contribution to J (Hz):
3.1114 0.0000 0.0000
0.0000 3.1114 0.0000
0.0000 0.0000 3.1114
Spin-dipolar contribution to J (Hz):
0.7094 -0.9496 0.2479
0.9345 0.3923 -0.3509
-0.4837 -0.0873 -0.0751
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.1335 0.1564 0.7136
0.1564 -0.6940 1.6245
0.7136 1.6245 2.8275
Total spin-spin coupling tensor J (Hz):
1.5689 -1.7825 1.1936
1.2926 4.8939 -0.0397
-0.0010 0.3871 5.1119
Diagonalized JT*J matrix:
J[8,9](DSO) -8.592 -6.627 5.068 iso= -3.384
J[8,9](PSO) 8.604 5.426 -2.665 iso= 3.788
J[8,9](FC) 3.111 3.111 3.111 iso= 3.111
J[8,9](SD) 0.713 -0.171 0.484 iso= 0.342
J[8,9](SD/FC) -2.190 3.515 -1.325 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 1.647 5.255 4.673 iso= 3.858
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1085
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0481 3.1152 -1.5606
3.8314 -2.0161 -1.7081
-1.8934 -1.6601 -4.3180
Paramagnetic contribution to J (Hz):
3.1674 -2.9784 1.4443
-3.5534 1.1925 1.8670
1.7270 1.8439 3.9681
Fermi-contact contribution to J (Hz):
17.8249 0.0000 0.0000
0.0000 17.8249 0.0000
0.0000 0.0000 17.8249
Spin-dipolar contribution to J (Hz):
0.4016 -0.1148 -0.0182
-0.1322 0.2695 -0.0974
-0.0103 -0.1035 -0.0029
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3243 0.4374 0.0850
0.4374 0.8239 -0.2088
0.0850 -0.2088 0.5004
Total spin-spin coupling tensor J (Hz):
17.0215 0.4594 -0.0496
0.5831 18.0947 -0.1472
-0.0918 -0.1286 17.9725
Diagonalized JT*J matrix:
J[8,10](DSO) -5.349 -5.207 1.174 iso= -3.127
J[8,10](PSO) 5.185 4.903 -1.760 iso= 2.776
J[8,10](FC) 17.825 17.825 17.825 iso= 17.825
J[8,10](SD) 0.470 -0.043 0.241 iso= 0.223
J[8,10](SD/FC) -1.321 0.434 0.887 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) 16.810 17.912 18.367 iso= 17.696
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4718
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.6473 1.4384 -0.8391
-4.1388 0.5277 0.9526
0.9633 0.1919 1.3356
Paramagnetic contribution to J (Hz):
-2.0175 -1.9107 0.8692
3.6784 -0.8710 -0.8975
-0.9545 -0.1322 -1.7439
Fermi-contact contribution to J (Hz):
-0.4204 0.0000 0.0000
0.0000 -0.4204 0.0000
0.0000 0.0000 -0.4204
Spin-dipolar contribution to J (Hz):
0.1299 -0.0674 0.0008
0.0544 0.0969 -0.0427
-0.0394 -0.0281 0.0095
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4881 -0.4049 0.0311
-0.4049 -0.3318 0.1444
0.0311 0.1444 -0.1564
Total spin-spin coupling tensor J (Hz):
0.8275 -0.9446 0.0619
-0.8109 -0.9986 0.1568
0.0006 0.1760 -0.9755
Diagonalized JT*J matrix:
J[8,11](DSO) 1.526 2.904 0.080 iso= 1.504
J[8,11](PSO) -1.909 -2.196 -0.527 iso= -1.544
J[8,11](FC) -0.420 -0.420 -0.420 iso= -0.420
J[8,11](SD) -0.006 0.133 0.110 iso= 0.079
J[8,11](SD/FC) -0.102 0.558 -0.456 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) -0.912 0.979 -1.213 iso= -0.382
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5611
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5770 1.3556 -1.1834
-1.2009 -2.5310 0.4509
-2.7029 -0.4279 -1.2976
Paramagnetic contribution to J (Hz):
-0.3130 -1.3995 1.0276
1.2129 2.3335 -0.4719
2.5422 0.4513 1.1729
Fermi-contact contribution to J (Hz):
-2.4800 0.0000 0.0000
0.0000 -2.4800 0.0000
0.0000 0.0000 -2.4800
Spin-dipolar contribution to J (Hz):
-0.0443 0.0686 0.0481
-0.0202 -0.0269 0.0238
-0.0153 0.0045 0.0008
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3060 -0.4149 -0.0552
-0.4149 -0.4324 0.0443
-0.0552 0.0443 0.1264
Total spin-spin coupling tensor J (Hz):
-1.9543 -0.3903 -0.1629
-0.4231 -3.1368 0.0471
-0.2312 0.0723 -2.4775
Diagonalized JT*J matrix:
J[8,12](DSO) 1.147 -2.189 -2.209 iso= -1.084
J[8,12](PSO) -0.862 2.011 2.044 iso= 1.064
J[8,12](FC) -2.480 -2.480 -2.480 iso= -2.480
J[8,12](SD) -0.058 0.002 -0.014 iso= -0.023
J[8,12](SD/FC) 0.484 0.119 -0.603 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,12](Total) -1.768 -2.537 -3.263 iso= -2.523
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7805
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4938 1.1084 -0.5243
0.6257 -0.1284 0.1287
2.3954 0.9473 -0.1639
Paramagnetic contribution to J (Hz):
-0.3286 -1.0439 0.6534
-0.5685 0.0316 -0.0810
-2.2581 -0.9347 0.0745
Fermi-contact contribution to J (Hz):
0.1300 0.0000 0.0000
0.0000 0.1300 0.0000
0.0000 0.0000 0.1300
Spin-dipolar contribution to J (Hz):
0.0290 0.0004 -0.0280
-0.0270 -0.0256 -0.0116
0.0189 0.0143 0.0216
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0528 0.0806 0.0519
0.0806 0.0062 0.0427
0.0519 0.0427 0.0466
Total spin-spin coupling tensor J (Hz):
0.2713 0.1456 0.1529
0.1109 0.0138 0.0788
0.2081 0.0696 0.1088
Diagonalized JT*J matrix:
J[8,13](DSO) -0.812 -0.639 1.652 iso= 0.067
J[8,13](PSO) 0.675 0.531 -1.429 iso= -0.074
J[8,13](FC) 0.130 0.130 0.130 iso= 0.130
J[8,13](SD) 0.029 -0.014 0.010 iso= 0.008
J[8,13](SD/FC) -0.032 -0.043 0.075 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,13](Total) -0.010 -0.034 0.438 iso= 0.131
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5403
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2007 1.2496 -0.5028
1.6407 -1.3584 0.0487
-0.0666 0.1588 -1.8892
Paramagnetic contribution to J (Hz):
-0.0638 -1.1897 0.5183
-1.5706 1.3031 -0.0493
0.0785 -0.1620 1.8135
Fermi-contact contribution to J (Hz):
0.0598 0.0000 0.0000
0.0000 0.0598 0.0000
0.0000 0.0000 0.0598
Spin-dipolar contribution to J (Hz):
-0.0302 -0.0266 -0.0062
0.0312 0.0195 0.0201
-0.0118 -0.0160 -0.0151
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1030 0.1202 -0.0691
0.1202 0.0650 0.0054
-0.0691 0.0054 0.0381
Total spin-spin coupling tensor J (Hz):
0.0634 0.1535 -0.0599
0.2216 0.0888 0.0248
-0.0690 -0.0138 0.0070
Diagonalized JT*J matrix:
J[8,14](DSO) -1.772 -2.341 1.065 iso= -1.016
J[8,14](PSO) 1.692 2.290 -0.928 iso= 1.018
J[8,14](FC) 0.060 0.060 0.060 iso= 0.060
J[8,14](SD) -0.005 -0.009 -0.012 iso= -0.009
J[8,14](SD/FC) 0.042 -0.105 0.063 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,14](Total) 0.017 -0.105 0.247 iso= 0.053
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8578
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4962 0.5571 -0.3222
-1.4996 -0.2257 -0.0435
0.6786 0.1551 -0.1128
Paramagnetic contribution to J (Hz):
-0.4089 -0.6063 0.3654
1.4581 0.1802 0.0384
-0.6496 -0.1607 0.0636
Fermi-contact contribution to J (Hz):
0.0480 0.0000 0.0000
0.0000 0.0480 0.0000
0.0000 0.0000 0.0480
Spin-dipolar contribution to J (Hz):
0.0035 0.0108 -0.0062
-0.0073 0.0058 -0.0009
0.0030 -0.0067 0.0007
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0152 -0.0231 0.0106
-0.0231 -0.0033 -0.0034
0.0106 -0.0034 -0.0118
Total spin-spin coupling tensor J (Hz):
0.1540 -0.0616 0.0475
-0.0720 0.0049 -0.0094
0.0426 -0.0157 -0.0123
Diagonalized JT*J matrix:
J[8,15](DSO) -0.240 -0.337 0.734 iso= 0.053
J[8,15](PSO) 0.186 0.275 -0.625 iso= -0.055
J[8,15](FC) 0.048 0.048 0.048 iso= 0.048
J[8,15](SD) 0.002 0.006 0.002 iso= 0.003
J[8,15](SD/FC) -0.013 -0.018 0.030 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,15](Total) -0.017 -0.026 0.190 iso= 0.049
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4550
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2453 -2.3407 0.1960
4.2433 -3.2741 0.0887
-2.3963 0.9906 -1.7026
Paramagnetic contribution to J (Hz):
-2.3923 2.8716 -0.5825
-4.2405 2.1766 0.1451
2.2115 -0.8236 1.1781
Fermi-contact contribution to J (Hz):
10.5644 0.0000 0.0000
0.0000 10.5644 0.0000
0.0000 0.0000 10.5644
Spin-dipolar contribution to J (Hz):
0.1453 -0.4010 0.1039
0.4219 -0.0376 -0.1110
-0.2080 0.0084 -0.1416
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3516 -0.0748 0.1038
-0.0748 0.2281 -0.0156
0.1038 -0.0156 0.1234
Total spin-spin coupling tensor J (Hz):
11.2111 0.0550 -0.1787
0.3499 9.6575 0.1071
-0.2890 0.1597 10.0218
Diagonalized JT*J matrix:
J[9,10](DSO) -3.666 -1.637 3.572 iso= -0.577
J[9,10](PSO) 2.449 1.151 -2.638 iso= 0.321
J[9,10](FC) 10.564 10.564 10.564 iso= 10.564
J[9,10](SD) -0.021 -0.169 0.156 iso= -0.011
J[9,10](SD/FC) 0.244 0.137 -0.381 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 9.570 10.046 11.274 iso= 10.297
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7621
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9538 -1.0446 0.2323
-3.0159 -0.2366 -0.5461
0.7692 -0.6206 -2.5338
Paramagnetic contribution to J (Hz):
2.0006 0.8797 -0.1970
2.7899 0.1244 0.5625
-0.7158 0.6326 2.3788
Fermi-contact contribution to J (Hz):
-0.0701 0.0000 0.0000
0.0000 -0.0701 0.0000
0.0000 0.0000 -0.0701
Spin-dipolar contribution to J (Hz):
0.0174 -0.0511 0.0200
0.0755 -0.0022 -0.0080
-0.0286 0.0106 0.0058
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1317 0.1811 -0.0071
0.1811 -0.1600 0.1430
-0.0071 0.1430 0.2915
Total spin-spin coupling tensor J (Hz):
-0.1376 -0.0349 0.0481
0.0306 -0.3444 0.1513
0.0177 0.1656 0.0722
Diagonalized JT*J matrix:
J[9,11](DSO) -2.667 -2.018 -0.039 iso= -1.575
J[9,11](PSO) 2.538 2.044 -0.078 iso= 1.501
J[9,11](FC) -0.070 -0.070 -0.070 iso= -0.070
J[9,11](SD) 0.007 0.016 -0.003 iso= 0.007
J[9,11](SD/FC) 0.301 -0.094 -0.207 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 0.109 -0.122 -0.397 iso= -0.137
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1593
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3565 -1.6343 0.1487
-1.4405 -1.5942 -0.0838
-1.7435 1.0458 -2.6299
Paramagnetic contribution to J (Hz):
0.4825 1.5006 -0.1761
1.3532 1.5481 0.0822
1.7027 -1.0276 2.5186
Fermi-contact contribution to J (Hz):
-1.9861 0.0000 0.0000
0.0000 -1.9861 0.0000
0.0000 0.0000 -1.9861
Spin-dipolar contribution to J (Hz):
0.0263 0.0098 0.0054
-0.0057 0.0496 0.0097
-0.0093 -0.0078 -0.0221
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1265 0.6466 -0.2486
0.6466 -0.0953 -0.1140
-0.2486 -0.1140 -0.0313
Total spin-spin coupling tensor J (Hz):
-1.7073 0.5227 -0.2706
0.5535 -2.0779 -0.1060
-0.2987 -0.1035 -2.1508
Diagonalized JT*J matrix:
J[9,12](DSO) -2.010 -2.263 -0.308 iso= -1.527
J[9,12](PSO) 1.983 2.160 0.406 iso= 1.516
J[9,12](FC) -1.986 -1.986 -1.986 iso= -1.986
J[9,12](SD) 0.031 -0.009 0.032 iso= 0.018
J[9,12](SD/FC) 0.752 -0.122 -0.630 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) -1.230 -2.220 -2.486 iso= -1.979
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3906
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2646 -0.8288 0.1855
0.1049 -1.0380 0.0494
2.0019 -1.0734 -0.4482
Paramagnetic contribution to J (Hz):
0.3508 0.7696 -0.0933
-0.1389 0.9842 -0.0542
-1.9047 1.0363 0.4022
Fermi-contact contribution to J (Hz):
0.2206 0.0000 0.0000
0.0000 0.2206 0.0000
0.0000 0.0000 0.2206
Spin-dipolar contribution to J (Hz):
0.0338 0.0347 0.0043
0.0316 0.0018 -0.0194
-0.0148 -0.0069 0.0166
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0817 -0.0488 -0.0039
-0.0488 0.0319 -0.0372
-0.0039 -0.0372 0.0498
Total spin-spin coupling tensor J (Hz):
0.2589 -0.0733 0.0926
-0.0511 0.2005 -0.0615
0.0786 -0.0812 0.2411
Diagonalized JT*J matrix:
J[9,13](DSO) -1.339 -1.260 0.849 iso= -0.584
J[9,13](PSO) 1.266 1.203 -0.731 iso= 0.579
J[9,13](FC) 0.221 0.221 0.221 iso= 0.221
J[9,13](SD) -0.007 0.056 0.004 iso= 0.017
J[9,13](SD/FC) 0.007 -0.049 0.042 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) 0.147 0.170 0.384 iso= 0.234
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6938
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6965 -1.1043 0.3548
1.0486 -1.5799 0.2591
0.1100 -0.1579 -1.2571
Paramagnetic contribution to J (Hz):
-0.5694 1.0830 -0.3013
-1.0697 1.5177 -0.2815
-0.0776 0.1505 1.2042
Fermi-contact contribution to J (Hz):
0.0381 0.0000 0.0000
0.0000 0.0381 0.0000
0.0000 0.0000 0.0381
Spin-dipolar contribution to J (Hz):
-0.0421 -0.0091 -0.0200
-0.0206 -0.0300 -0.0218
0.0104 0.0063 0.0040
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0090 -0.0041 -0.0171
-0.0041 -0.0018 0.0074
-0.0171 0.0074 0.0109
Total spin-spin coupling tensor J (Hz):
0.1139 -0.0344 0.0163
-0.0458 -0.0558 -0.0368
0.0257 0.0064 0.0001
Diagonalized JT*J matrix:
J[9,14](DSO) -1.334 -1.498 0.692 iso= -0.713
J[9,14](PSO) 1.278 1.427 -0.553 iso= 0.718
J[9,14](FC) 0.038 0.038 0.038 iso= 0.038
J[9,14](SD) 0.001 -0.030 -0.040 iso= -0.023
J[9,14](SD/FC) 0.009 0.006 -0.015 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,14](Total) -0.007 -0.057 0.122 iso= 0.019
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1210
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.7444 0.7164 -0.3537
0.4333 1.5007 -2.5508
-0.2769 -1.9805 -3.8966
Paramagnetic contribution to J (Hz):
5.4011 -0.9261 0.4326
-0.4811 -1.1391 2.3023
0.2854 1.7576 3.6928
Fermi-contact contribution to J (Hz):
12.2382 0.0000 0.0000
0.0000 12.2382 0.0000
0.0000 0.0000 12.2382
Spin-dipolar contribution to J (Hz):
-0.0361 0.0323 0.0127
0.0437 -0.1054 0.0530
0.0014 0.0493 0.0226
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0943 0.6246 -0.2188
0.6246 -0.2517 0.1574
-0.2188 0.1574 0.3461
Total spin-spin coupling tensor J (Hz):
11.7646 0.4471 -0.1272
0.6205 12.2428 -0.0381
-0.2089 -0.0162 12.4031
Diagonalized JT*J matrix:
J[10,11](DSO) -3.934 -4.665 0.459 iso= -2.713
J[10,11](PSO) 3.948 4.379 -0.373 iso= 2.652
J[10,11](FC) 12.238 12.238 12.238 iso= 12.238
J[10,11](SD) -0.094 0.043 -0.068 iso= -0.040
J[10,11](SD/FC) -0.756 0.367 0.389 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 11.403 12.362 12.645 iso= 12.137
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5682
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7961 -3.9445 0.9394
-0.1757 2.8995 -1.1272
-1.1018 3.7641 -2.6174
Paramagnetic contribution to J (Hz):
1.6769 3.4572 -0.9475
-0.3142 -2.3175 1.2125
1.0197 -3.6913 2.2273
Fermi-contact contribution to J (Hz):
3.7997 0.0000 0.0000
0.0000 3.7997 0.0000
0.0000 0.0000 3.7997
Spin-dipolar contribution to J (Hz):
0.0952 -0.1488 -0.0937
0.0230 0.1222 -0.1228
-0.0352 0.0366 0.0760
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5712 0.4219 0.0901
0.4219 0.5681 0.1891
0.0901 0.1891 0.0031
Total spin-spin coupling tensor J (Hz):
3.2046 -0.2142 -0.0117
-0.0450 5.0721 0.1516
-0.0271 0.2985 3.4888
Diagonalized JT*J matrix:
J[10,12](DSO) -2.015 -2.868 3.369 iso= -0.505
J[10,12](PSO) 1.841 2.474 -2.728 iso= 0.529
J[10,12](FC) 3.800 3.800 3.800 iso= 3.800
J[10,12](SD) 0.086 0.089 0.119 iso= 0.098
J[10,12](SD/FC) -0.516 -0.037 0.553 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 3.196 3.458 5.112 iso= 3.922
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2104
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0990 -0.7997 0.1122
0.4108 -0.9807 -0.0092
0.8138 -3.4588 1.8483
Paramagnetic contribution to J (Hz):
2.0022 0.6995 0.1137
-0.4945 0.8790 -0.2053
-0.6012 3.2320 -1.6672
Fermi-contact contribution to J (Hz):
-0.1985 0.0000 0.0000
0.0000 -0.1985 0.0000
0.0000 0.0000 -0.1985
Spin-dipolar contribution to J (Hz):
-0.0262 -0.0050 0.0295
0.0289 0.0168 0.0050
-0.0155 -0.0344 -0.0014
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0881 0.0966 -0.2141
0.0966 0.0397 -0.0385
-0.2141 -0.0385 0.0484
Total spin-spin coupling tensor J (Hz):
-0.4095 -0.0086 0.0412
0.0419 -0.2436 -0.2480
-0.0171 -0.2996 0.0297
Diagonalized JT*J matrix:
J[10,13](DSO) 2.692 -1.925 -1.998 iso= -0.410
J[10,13](PSO) -2.322 1.743 1.792 iso= 0.405
J[10,13](FC) -0.198 -0.198 -0.198 iso= -0.198
J[10,13](SD) 0.012 0.006 -0.028 iso= -0.004
J[10,13](SD/FC) -0.013 0.012 0.002 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.170 -0.363 -0.431 iso= -0.208
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1487 -3.1704 2.1759
1.4304 0.0923 1.2295
-0.3146 -0.9160 1.7596
Paramagnetic contribution to J (Hz):
-1.8185 2.9400 -1.7456
-1.6257 -0.3796 -1.3657
0.7154 0.7797 -1.8122
Fermi-contact contribution to J (Hz):
-0.2663 0.0000 0.0000
0.0000 -0.2663 0.0000
0.0000 0.0000 -0.2663
Spin-dipolar contribution to J (Hz):
0.0689 0.0832 0.0155
-0.0699 0.0283 -0.0771
0.0461 -0.0020 0.0265
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1812 -0.2207 0.2238
-0.2207 -0.2663 -0.0187
0.2238 -0.0187 0.0851
Total spin-spin coupling tensor J (Hz):
0.3142 -0.3680 0.6696
-0.4859 -0.7916 -0.2321
0.6707 -0.1570 -0.2072
Diagonalized JT*J matrix:
J[10,14](DSO) 1.285 1.658 1.058 iso= 1.334
J[10,14](PSO) -1.599 -1.375 -1.036 iso= -1.337
J[10,14](FC) -0.266 -0.266 -0.266 iso= -0.266
J[10,14](SD) -0.008 0.075 0.057 iso= 0.041
J[10,14](SD/FC) -0.047 0.141 -0.094 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) -0.636 0.231 -0.280 iso= -0.228
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8099
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0716 -0.7007 0.2460
-0.7910 0.1815 -1.1998
0.1785 -1.0036 -1.1620
Paramagnetic contribution to J (Hz):
2.0659 0.6169 -0.1968
0.7162 -0.1404 1.1248
-0.1377 0.9327 1.1380
Fermi-contact contribution to J (Hz):
0.1619 0.0000 0.0000
0.0000 0.1619 0.0000
0.0000 0.0000 0.1619
Spin-dipolar contribution to J (Hz):
0.0038 -0.0089 0.0029
0.0104 0.0123 0.0011
-0.0068 0.0006 0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1214 0.0436 -0.0981
0.0436 0.0788 0.0227
-0.0981 0.0227 0.0426
Total spin-spin coupling tensor J (Hz):
0.0386 -0.0491 -0.0460
-0.0207 0.2941 -0.0511
-0.0641 -0.0476 0.1835
Diagonalized JT*J matrix:
J[10,15](DSO) -2.057 -1.728 0.734 iso= -1.017
J[10,15](PSO) 2.053 1.663 -0.653 iso= 1.021
J[10,15](FC) 0.162 0.162 0.162 iso= 0.162
J[10,15](SD) 0.003 0.006 0.011 iso= 0.006
J[10,15](SD/FC) -0.149 0.089 0.060 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) 0.012 0.191 0.313 iso= 0.172
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4773
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3663 -1.8525 0.9019
-0.4613 0.2748 -0.6390
-0.7787 0.3935 -1.2027
Paramagnetic contribution to J (Hz):
0.4110 1.7555 -0.8642
0.3499 -0.2559 0.6019
0.8240 -0.4339 1.1355
Fermi-contact contribution to J (Hz):
0.0125 0.0000 0.0000
0.0000 0.0125 0.0000
0.0000 0.0000 0.0125
Spin-dipolar contribution to J (Hz):
0.0152 -0.0072 0.0035
0.0024 0.0090 0.0027
0.0008 -0.0056 0.0025
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0427 -0.0063 -0.0299
-0.0063 0.0583 0.0225
-0.0299 0.0225 -0.0156
Total spin-spin coupling tensor J (Hz):
0.0296 -0.1106 0.0112
-0.1153 0.0987 -0.0120
0.0162 -0.0235 -0.0678
Diagonalized JT*J matrix:
J[10,16](DSO) -1.247 -1.209 1.161 iso= -0.431
J[10,16](PSO) 1.181 1.138 -1.028 iso= 0.430
J[10,16](FC) 0.012 0.012 0.012 iso= 0.012
J[10,16](SD) 0.011 0.002 0.014 iso= 0.009
J[10,16](SD/FC) -0.012 -0.013 0.024 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,16](Total) -0.054 -0.069 0.183 iso= 0.020
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8952
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3415 -0.8695 0.4685
0.7870 0.0667 0.5884
0.0598 -0.4501 0.7821
Paramagnetic contribution to J (Hz):
-0.2804 0.8702 -0.4042
-0.7952 -0.1247 -0.5909
0.0092 0.4548 -0.7859
Fermi-contact contribution to J (Hz):
-0.0031 0.0000 0.0000
0.0000 -0.0031 0.0000
0.0000 0.0000 -0.0031
Spin-dipolar contribution to J (Hz):
0.0005 0.0070 0.0016
-0.0063 -0.0012 -0.0039
0.0026 0.0022 0.0017
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0091 -0.0051 0.0316
-0.0051 -0.0246 -0.0005
0.0316 -0.0005 0.0156
Total spin-spin coupling tensor J (Hz):
0.0676 0.0026 0.0975
-0.0196 -0.0869 -0.0070
0.1032 0.0064 0.0104
Diagonalized JT*J matrix:
J[10,19](DSO) 0.393 0.093 0.705 iso= 0.397
J[10,19](PSO) -0.437 -0.146 -0.608 iso= -0.397
J[10,19](FC) -0.003 -0.003 -0.003 iso= -0.003
J[10,19](SD) -0.001 -0.001 0.003 iso= 0.000
J[10,19](SD/FC) -0.016 -0.020 0.037 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) -0.064 -0.077 0.132 iso= -0.003
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7808
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2965 5.6871 -4.5116
0.2283 -5.5026 -0.2374
-7.3266 -9.0883 1.5672
Paramagnetic contribution to J (Hz):
1.2826 -4.6428 2.8616
0.4105 5.3627 -0.2571
5.5257 8.0070 -0.5508
Fermi-contact contribution to J (Hz):
-13.3020 0.0000 0.0000
0.0000 -13.3020 0.0000
0.0000 0.0000 -13.3020
Spin-dipolar contribution to J (Hz):
0.0125 0.4140 -0.2808
-0.0508 0.7597 0.5950
-0.4951 -0.1695 0.4235
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.3652 -0.9475 2.2623
-0.9475 -2.3311 -1.4109
2.2623 -1.4109 -0.0339
Total spin-spin coupling tensor J (Hz):
-10.9382 0.5109 0.3315
-0.3595 -15.0134 -1.3105
-0.0336 -2.6616 -11.8960
Diagonalized JT*J matrix:
J[11,12](DSO) -5.368 7.947 -7.810 iso= -1.744
J[11,12](PSO) 4.137 -5.316 7.273 iso= 2.032
J[11,12](FC) -13.302 -13.302 -13.302 iso= -13.302
J[11,12](SD) -0.264 0.597 0.862 iso= 0.399
J[11,12](SD/FC) 3.966 -0.964 -3.002 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -10.832 -11.038 -15.978 iso= -12.616
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5307
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9399 0.8008 -0.7958
2.1138 1.3339 0.7614
3.5932 5.4450 -0.0447
Paramagnetic contribution to J (Hz):
1.7781 -0.4490 1.1116
-1.7730 -1.2487 -0.2624
-3.2064 -4.9374 0.1522
Fermi-contact contribution to J (Hz):
4.3970 0.0000 0.0000
0.0000 4.3970 0.0000
0.0000 0.0000 4.3970
Spin-dipolar contribution to J (Hz):
0.0751 0.0272 0.0321
0.1307 0.0495 -0.0252
-0.0009 0.0795 0.1284
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2218 -0.0305 -0.0757
-0.0305 0.3427 0.2035
-0.0757 0.2035 -0.1210
Total spin-spin coupling tensor J (Hz):
4.0885 0.3484 0.2722
0.4410 4.8744 0.6773
0.3103 0.7906 4.5119
Diagonalized JT*J matrix:
J[11,13](DSO) -2.392 -2.709 4.451 iso= -0.217
J[11,13](PSO) 2.029 2.306 -3.653 iso= 0.227
J[11,13](FC) 4.397 4.397 4.397 iso= 4.397
J[11,13](SD) 0.003 0.105 0.145 iso= 0.084
J[11,13](SD/FC) -0.117 -0.151 0.268 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 3.920 3.948 5.607 iso= 4.492
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0956
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4443 3.7349 -0.4995
3.8583 -0.1816 0.2631
-0.5161 0.2266 -4.9788
Paramagnetic contribution to J (Hz):
2.5957 -3.2379 0.5884
-3.3591 0.3303 -0.1350
0.6025 -0.1077 4.6797
Fermi-contact contribution to J (Hz):
13.8334 0.0000 0.0000
0.0000 13.8334 0.0000
0.0000 0.0000 13.8334
Spin-dipolar contribution to J (Hz):
0.0070 -0.0587 -0.0148
-0.0615 0.0259 -0.0269
-0.0169 -0.0326 0.0289
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2800 -0.1686 -0.6571
-0.1686 0.3494 -0.3618
-0.6571 -0.3618 -0.0695
Total spin-spin coupling tensor J (Hz):
13.7118 0.2697 -0.5829
0.2691 14.3573 -0.2606
-0.5877 -0.2755 13.4937
Diagonalized JT*J matrix:
J[11,14](DSO) -4.318 -4.611 1.324 iso= -2.535
J[11,14](PSO) 4.308 4.297 -0.999 iso= 2.535
J[11,14](FC) 13.833 13.833 13.833 iso= 13.833
J[11,14](SD) 0.001 0.057 0.003 iso= 0.021
J[11,14](SD/FC) -0.818 0.315 0.503 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 13.006 13.891 14.665 iso= 13.854
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5455
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5553 1.4829 -0.3949
-3.4751 0.2996 -0.9391
1.9447 1.1499 1.9024
Paramagnetic contribution to J (Hz):
-2.1430 -1.6816 0.7972
3.1951 -0.6146 0.7886
-1.4821 -1.2726 -2.0069
Fermi-contact contribution to J (Hz):
-0.2773 0.0000 0.0000
0.0000 -0.2773 0.0000
0.0000 0.0000 -0.2773
Spin-dipolar contribution to J (Hz):
0.0453 -0.0682 0.0457
0.0755 0.0239 0.0131
-0.0078 -0.0560 0.0085
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3439 -0.2719 0.2908
-0.2719 -0.3635 -0.0343
0.2908 -0.0343 0.0196
Total spin-spin coupling tensor J (Hz):
0.5241 -0.5387 0.7387
-0.4763 -0.9319 -0.1717
0.7455 -0.2130 -0.3537
Diagonalized JT*J matrix:
J[11,15](DSO) 1.603 1.661 1.494 iso= 1.586
J[11,15](PSO) -1.953 -1.453 -1.359 iso= -1.588
J[11,15](FC) -0.277 -0.277 -0.277 iso= -0.277
J[11,15](SD) -0.008 0.045 0.041 iso= 0.026
J[11,15](SD/FC) -0.118 0.092 0.026 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -0.753 0.068 -0.076 iso= -0.254
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1667
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3281 2.3807 -0.3539
-1.0467 -1.7295 -0.0780
-2.1204 -0.1797 -1.5833
Paramagnetic contribution to J (Hz):
-1.8999 -2.3805 0.3950
1.0320 1.4837 0.0675
2.1494 0.1761 1.3494
Fermi-contact contribution to J (Hz):
-0.2268 0.0000 0.0000
0.0000 -0.2268 0.0000
0.0000 0.0000 -0.2268
Spin-dipolar contribution to J (Hz):
0.0201 0.0156 -0.0099
0.0008 -0.0114 0.0062
-0.0187 -0.0061 -0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0463 0.1190 -0.2349
0.1190 0.0185 -0.0150
-0.2349 -0.0150 0.0278
Total spin-spin coupling tensor J (Hz):
0.1752 0.1347 -0.2037
0.1052 -0.4655 -0.0193
-0.2247 -0.0247 -0.4429
Diagonalized JT*J matrix:
J[11,16](DSO) 2.756 -1.778 -1.963 iso= -0.328
J[11,16](PSO) -2.432 1.532 1.833 iso= 0.311
J[11,16](FC) -0.227 -0.227 -0.227 iso= -0.227
J[11,16](SD) 0.027 -0.011 -0.017 iso= -0.000
J[11,16](SD/FC) 0.133 0.009 -0.142 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) 0.257 -0.474 -0.517 iso= -0.244
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3928
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3627 0.8259 -0.1704
0.2434 -0.7027 0.1230
2.0701 1.2782 0.0582
Paramagnetic contribution to J (Hz):
0.3987 -0.7950 0.2945
-0.2159 0.6248 -0.0906
-1.9560 -1.2491 -0.0428
Fermi-contact contribution to J (Hz):
0.0713 0.0000 0.0000
0.0000 0.0713 0.0000
0.0000 0.0000 0.0713
Spin-dipolar contribution to J (Hz):
0.0032 -0.0023 0.0073
-0.0013 -0.0002 0.0020
-0.0016 -0.0053 -0.0008
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0282 0.0301 0.0095
0.0301 0.0135 0.0458
0.0095 0.0458 0.0146
Total spin-spin coupling tensor J (Hz):
0.0823 0.0587 0.1408
0.0563 0.0068 0.0802
0.1220 0.0696 0.1006
Diagonalized JT*J matrix:
J[11,17](DSO) -1.078 -1.135 1.206 iso= -0.336
J[11,17](PSO) 1.002 1.041 -1.063 iso= 0.327
J[11,17](FC) 0.071 0.071 0.071 iso= 0.071
J[11,17](SD) 0.002 -0.001 0.002 iso= 0.001
J[11,17](SD/FC) -0.022 -0.020 0.042 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) -0.024 -0.044 0.258 iso= 0.063
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8584
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5145 0.9050 0.3633
-1.0821 -1.4387 -0.4256
0.8848 0.5319 -0.8985
Paramagnetic contribution to J (Hz):
-0.4095 -0.9286 -0.2705
1.0839 1.3601 0.4298
-0.8106 -0.5370 0.8831
Fermi-contact contribution to J (Hz):
-0.0250 0.0000 0.0000
0.0000 -0.0250 0.0000
0.0000 0.0000 -0.0250
Spin-dipolar contribution to J (Hz):
0.0043 0.0015 0.0084
-0.0011 0.0047 0.0027
-0.0053 -0.0017 0.0075
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0041 -0.0352 -0.0454
-0.0352 -0.0109 0.0025
-0.0454 0.0025 0.0150
Total spin-spin coupling tensor J (Hz):
0.0802 -0.0574 0.0557
-0.0344 -0.1098 0.0094
0.0236 -0.0043 -0.0180
Diagonalized JT*J matrix:
J[11,18](DSO) -1.102 0.444 -1.164 iso= -0.608
J[11,18](PSO) 1.045 -0.333 1.121 iso= 0.611
J[11,18](FC) -0.025 -0.025 -0.025 iso= -0.025
J[11,18](SD) 0.006 0.006 0.005 iso= 0.005
J[11,18](SD/FC) 0.051 -0.050 -0.001 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) -0.025 0.042 -0.064 iso= -0.016
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0860
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6318 -0.0452 -1.0041
-0.0199 -3.9333 2.1816
-0.9257 2.2274 1.8447
Paramagnetic contribution to J (Hz):
5.2728 0.0997 1.0940
0.0712 3.7046 -1.8924
1.0189 -1.9451 -1.2712
Fermi-contact contribution to J (Hz):
14.1904 0.0000 0.0000
0.0000 14.1904 0.0000
0.0000 0.0000 14.1904
Spin-dipolar contribution to J (Hz):
0.0527 -0.0272 -0.0197
-0.0354 0.0442 -0.0230
-0.0215 -0.0301 -0.0287
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1543 -0.2442 -0.7430
-0.2442 0.2087 -0.2223
-0.7430 -0.2223 -0.0545
Total spin-spin coupling tensor J (Hz):
13.7297 -0.2169 -0.6729
-0.2282 14.2146 0.0439
-0.6713 0.0299 14.6807
Diagonalized JT*J matrix:
J[12,13](DSO) -4.498 -4.683 1.460 iso= -2.573
J[12,13](PSO) 4.461 4.361 -1.115 iso= 2.569
J[12,13](FC) 14.190 14.190 14.190 iso= 14.190
J[12,13](SD) 0.005 0.058 0.005 iso= 0.023
J[12,13](SD/FC) -0.815 0.305 0.510 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 13.344 14.230 15.051 iso= 14.208
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5265
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9951 2.0700 3.4186
0.7714 1.4266 5.5525
-0.8189 0.7493 -0.1593
Paramagnetic contribution to J (Hz):
1.8039 -1.7484 -3.0522
-0.4066 -1.3196 -5.0330
1.1344 -0.2465 0.2749
Fermi-contact contribution to J (Hz):
3.6330 0.0000 0.0000
0.0000 3.6330 0.0000
0.0000 0.0000 3.6330
Spin-dipolar contribution to J (Hz):
0.0718 0.1174 -0.0037
0.0366 0.0537 0.0808
0.0358 -0.0137 0.1263
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2381 0.0171 -0.0761
0.0171 0.4012 0.2629
-0.0761 0.2629 -0.1631
Total spin-spin coupling tensor J (Hz):
3.2755 0.4560 0.2867
0.4186 4.1949 0.8633
0.2752 0.7520 3.7117
Diagonalized JT*J matrix:
J[12,14](DSO) -2.447 -2.730 4.449 iso= -0.243
J[12,14](PSO) 2.084 2.324 -3.649 iso= 0.253
J[12,14](FC) 3.633 3.633 3.633 iso= 3.633
J[12,14](SD) 0.008 0.095 0.148 iso= 0.084
J[12,14](SD/FC) -0.200 -0.175 0.375 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 3.079 3.147 4.956 iso= 3.727
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0501
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8233 0.4555 0.7227
-0.8892 -0.6716 -3.8452
-0.0071 -0.0106 2.0436
Paramagnetic contribution to J (Hz):
1.7109 -0.5709 -0.4661
0.7513 0.5266 3.5899
0.2584 -0.2206 -1.8401
Fermi-contact contribution to J (Hz):
-0.2701 0.0000 0.0000
0.0000 -0.2701 0.0000
0.0000 0.0000 -0.2701
Spin-dipolar contribution to J (Hz):
-0.0162 -0.0026 0.0006
0.0018 0.0018 -0.0251
0.0020 -0.0144 0.0284
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1858 0.0741 -0.1591
0.0741 0.0249 -0.1153
-0.1591 -0.1153 0.1609
Total spin-spin coupling tensor J (Hz):
-0.5845 -0.0439 0.0981
-0.0620 -0.3883 -0.3958
0.0942 -0.3609 0.1227
Diagonalized JT*J matrix:
J[12,15](DSO) 3.045 -1.635 -1.861 iso= -0.150
J[12,15](PSO) -2.666 1.365 1.698 iso= 0.132
J[12,15](FC) -0.270 -0.270 -0.270 iso= -0.270
J[12,15](SD) 0.038 -0.009 -0.015 iso= 0.005
J[12,15](SD/FC) 0.184 -0.036 -0.148 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.332 -0.585 -0.597 iso= -0.283
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5555
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5231 0.3788 3.9885
-0.5562 1.4290 -1.7087
-1.4325 0.2834 0.7473
Paramagnetic contribution to J (Hz):
-2.1215 -0.5721 -3.4898
0.3637 -1.7356 1.5601
1.8321 -0.4029 -0.8531
Fermi-contact contribution to J (Hz):
-0.2814 0.0000 0.0000
0.0000 -0.2814 0.0000
0.0000 0.0000 -0.2814
Spin-dipolar contribution to J (Hz):
0.0469 -0.0348 -0.0649
0.0031 -0.0080 0.0320
0.0772 -0.0301 0.0403
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3546 -0.0804 0.4177
-0.0804 -0.1571 -0.1874
0.4177 -0.1874 -0.1975
Total spin-spin coupling tensor J (Hz):
0.5218 -0.3084 0.8514
-0.2698 -0.7530 -0.3040
0.8945 -0.3369 -0.5445
Diagonalized JT*J matrix:
J[12,16](DSO) 1.547 1.596 1.557 iso= 1.566
J[12,16](PSO) -1.893 -1.411 -1.406 iso= -1.570
J[12,16](FC) -0.281 -0.281 -0.281 iso= -0.281
J[12,16](SD) -0.008 0.043 0.044 iso= 0.026
J[12,16](SD/FC) -0.136 0.080 0.056 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.771 0.026 -0.031 iso= -0.259
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7563
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1213 0.2465 0.5949
0.1018 -1.7394 0.1051
0.7029 0.4026 0.9044
Paramagnetic contribution to J (Hz):
2.0969 -0.2342 -0.4887
-0.0946 1.6628 -0.0975
-0.6055 -0.3952 -0.8091
Fermi-contact contribution to J (Hz):
0.0410 0.0000 0.0000
0.0000 0.0410 0.0000
0.0000 0.0000 0.0410
Spin-dipolar contribution to J (Hz):
0.0103 0.0047 -0.0021
0.0049 0.0076 0.0076
-0.0047 0.0035 0.0214
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1464 0.0521 -0.0748
0.0521 0.0599 0.0244
-0.0748 0.0244 0.0865
Total spin-spin coupling tensor J (Hz):
-0.1194 0.0692 0.0293
0.0642 0.0319 0.0396
0.0179 0.0353 0.2441
Diagonalized JT*J matrix:
J[12,17](DSO) -1.753 -2.161 0.958 iso= -0.985
J[12,17](PSO) 1.679 2.129 -0.857 iso= 0.984
J[12,17](FC) 0.041 0.041 0.041 iso= 0.041
J[12,17](SD) 0.010 0.007 0.023 iso= 0.013
J[12,17](SD/FC) 0.071 -0.159 0.088 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) 0.048 -0.144 0.253 iso= 0.052
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8825
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7615 0.1582 1.7011
-0.6999 -1.2992 -1.1171
0.3081 0.1275 -0.0307
Paramagnetic contribution to J (Hz):
0.8019 -0.1795 -1.6101
0.6809 1.2429 1.0912
-0.1913 -0.1624 0.0701
Fermi-contact contribution to J (Hz):
-0.0871 0.0000 0.0000
0.0000 -0.0871 0.0000
0.0000 0.0000 -0.0871
Spin-dipolar contribution to J (Hz):
0.0094 0.0039 -0.0022
0.0028 0.0054 -0.0047
0.0070 0.0042 0.0042
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0115 0.0049 -0.0220
0.0049 0.0392 -0.0483
-0.0220 -0.0483 -0.0277
Total spin-spin coupling tensor J (Hz):
-0.0488 -0.0125 0.0669
-0.0113 -0.0987 -0.0789
0.1019 -0.0791 -0.0712
Diagonalized JT*J matrix:
J[12,18](DSO) 0.610 -1.210 -1.491 iso= -0.697
J[12,18](PSO) -0.503 1.196 1.421 iso= 0.705
J[12,18](FC) -0.087 -0.087 -0.087 iso= -0.087
J[12,18](SD) 0.006 0.011 0.002 iso= 0.006
J[12,18](SD/FC) 0.016 0.011 -0.027 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) 0.042 -0.078 -0.182 iso= -0.073
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6864
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9074 0.3647 0.9896
0.8286 0.0023 1.5154
-0.0696 0.2941 0.1987
Paramagnetic contribution to J (Hz):
0.9255 -0.3094 -0.9226
-0.7686 -0.0247 -1.4651
0.1561 -0.2343 -0.2013
Fermi-contact contribution to J (Hz):
-0.0010 0.0000 0.0000
0.0000 -0.0010 0.0000
0.0000 0.0000 -0.0010
Spin-dipolar contribution to J (Hz):
0.0001 -0.0032 -0.0028
-0.0004 0.0076 0.0006
0.0117 0.0056 -0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0645 0.0009 -0.0025
0.0009 0.0354 0.0356
-0.0025 0.0356 0.0291
Total spin-spin coupling tensor J (Hz):
-0.0473 0.0530 0.0618
0.0605 0.0195 0.0865
0.0956 0.1010 0.0222
Diagonalized JT*J matrix:
J[12,19](DSO) -0.963 -0.719 0.976 iso= -0.235
J[12,19](PSO) 0.905 0.651 -0.856 iso= 0.233
J[12,19](FC) -0.001 -0.001 -0.001 iso= -0.001
J[12,19](SD) 0.004 -0.005 0.005 iso= 0.002
J[12,19](SD/FC) -0.011 -0.006 0.017 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) -0.066 -0.081 0.141 iso= -0.002
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7750
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5484 0.3397 -7.1370
5.7187 -5.0059 -9.3594
-4.7350 -0.3668 1.9962
Paramagnetic contribution to J (Hz):
1.4436 0.3293 5.3630
-4.6816 4.9224 8.2008
3.1076 -0.1697 -0.8779
Fermi-contact contribution to J (Hz):
-13.2342 0.0000 0.0000
0.0000 -13.2342 0.0000
0.0000 0.0000 -13.2342
Spin-dipolar contribution to J (Hz):
0.0108 -0.0447 -0.5092
0.4135 0.7954 -0.1952
-0.2877 0.5787 0.4876
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.5830 -1.0200 2.2454
-1.0200 -2.3273 -1.3472
2.2454 -1.3472 -0.2555
Total spin-spin coupling tensor J (Hz):
-10.7452 -0.3957 -0.0379
0.4306 -14.8496 -2.7011
0.3303 -1.3049 -11.8839
Diagonalized JT*J matrix:
J[13,14](DSO) -5.834 8.753 -7.477 iso= -1.519
J[13,14](PSO) 4.489 -5.961 6.960 iso= 1.829
J[13,14](FC) -13.234 -13.234 -13.234 iso= -13.234
J[13,14](SD) -0.275 0.682 0.887 iso= 0.431
J[13,14](SD/FC) 4.184 -1.192 -2.991 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -10.670 -10.953 -15.855 iso= -12.493
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5460
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0137 0.0785 -1.1476
-4.2554 3.2155 4.0416
0.2705 -0.6023 -2.2116
Paramagnetic contribution to J (Hz):
1.8416 -0.5411 1.0435
3.7589 -2.6451 -3.8826
-0.3149 0.7553 1.8267
Fermi-contact contribution to J (Hz):
3.5412 0.0000 0.0000
0.0000 3.5412 0.0000
0.0000 0.0000 3.5412
Spin-dipolar contribution to J (Hz):
0.0750 -0.0414 -0.0078
-0.0733 0.1240 0.0233
-0.0918 -0.0812 0.0454
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2326 0.1238 -0.0191
0.1238 0.2224 0.3035
-0.0191 0.3035 0.0102
Total spin-spin coupling tensor J (Hz):
3.2115 -0.3802 -0.1310
-0.4460 4.4580 0.4858
-0.1554 0.3753 3.2119
Diagonalized JT*J matrix:
J[13,15](DSO) -2.550 -2.862 4.403 iso= -0.337
J[13,15](PSO) 2.199 2.455 -3.631 iso= 0.341
J[13,15](FC) 3.541 3.541 3.541 iso= 3.541
J[13,15](SD) 0.018 0.091 0.136 iso= 0.081
J[13,15](SD/FC) -0.140 -0.130 0.270 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 3.068 3.095 4.719 iso= 3.627
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0950
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2648 -1.9569 -3.4598
-1.9395 -3.2061 2.2644
-3.4315 2.2573 -2.1762
Paramagnetic contribution to J (Hz):
2.4335 1.5914 3.1170
1.5806 3.1672 -2.0269
3.0874 -2.0127 2.0271
Fermi-contact contribution to J (Hz):
13.9365 0.0000 0.0000
0.0000 13.9365 0.0000
0.0000 0.0000 13.9365
Spin-dipolar contribution to J (Hz):
0.0042 0.0439 0.0417
0.0530 -0.0007 -0.0081
0.0365 -0.0084 0.0506
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2871 0.6313 -0.2856
0.6313 -0.2576 0.0983
-0.2856 0.0983 0.5446
Total spin-spin coupling tensor J (Hz):
13.8224 0.3097 -0.5868
0.3254 13.6392 0.3277
-0.5933 0.3345 14.3826
Diagonalized JT*J matrix:
J[13,16](DSO) -4.306 -4.738 1.396 iso= -2.549
J[13,16](PSO) 4.285 4.426 -1.083 iso= 2.543
J[13,16](FC) 13.936 13.936 13.936 iso= 13.936
J[13,16](SD) -0.000 0.056 -0.002 iso= 0.018
J[13,16](SD/FC) -0.829 0.308 0.521 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 13.086 13.990 14.768 iso= 13.948
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5795
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2147 -0.5965 -1.3569
-0.2766 1.6525 0.3337
4.0366 -1.8390 0.7777
Paramagnetic contribution to J (Hz):
-1.8815 0.3668 1.7423
0.0284 -1.9157 -0.4802
-3.5538 1.6554 -0.8516
Fermi-contact contribution to J (Hz):
-0.3138 0.0000 0.0000
0.0000 -0.3138 0.0000
0.0000 0.0000 -0.3138
Spin-dipolar contribution to J (Hz):
0.0423 -0.0078 0.0797
-0.0287 -0.0054 -0.0342
-0.0623 0.0232 0.0382
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2757 -0.1305 0.4048
-0.1305 -0.0947 -0.2206
0.4048 -0.2206 -0.1811
Total spin-spin coupling tensor J (Hz):
0.3374 -0.3680 0.8699
-0.4074 -0.6771 -0.4014
0.8253 -0.3811 -0.5306
Diagonalized JT*J matrix:
J[13,17](DSO) 1.420 3.056 0.168 iso= 1.548
J[13,17](PSO) -1.761 -2.453 -0.434 iso= -1.550
J[13,17](FC) -0.314 -0.314 -0.314 iso= -0.314
J[13,17](SD) -0.007 0.052 0.030 iso= 0.025
J[13,17](SD/FC) -0.120 0.499 -0.379 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) -0.782 0.841 -0.929 iso= -0.290
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7929
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2096 -1.4561 -1.1117
-2.4755 -1.2118 0.4166
0.9756 -0.5805 -2.7867
Paramagnetic contribution to J (Hz):
-0.0193 1.2747 1.1938
2.3011 1.1530 -0.4713
-0.9158 0.5381 2.6329
Fermi-contact contribution to J (Hz):
-0.3097 0.0000 0.0000
0.0000 -0.3097 0.0000
0.0000 0.0000 -0.3097
Spin-dipolar contribution to J (Hz):
-0.0153 0.0265 -0.0104
-0.0019 0.0062 -0.0152
-0.0034 0.0027 -0.0003
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2121 0.1649 -0.0132
0.1649 0.1821 -0.0590
-0.0132 -0.0590 0.0300
Total spin-spin coupling tensor J (Hz):
-0.3467 0.0101 0.0585
-0.0114 -0.1801 -0.1289
0.0432 -0.0986 -0.4338
Diagonalized JT*J matrix:
J[13,18](DSO) -1.073 -0.689 -2.027 iso= -1.263
J[13,18](PSO) 1.063 0.824 1.880 iso= 1.256
J[13,18](FC) -0.310 -0.310 -0.310 iso= -0.310
J[13,18](SD) 0.007 -0.014 -0.003 iso= -0.003
J[13,18](SD/FC) 0.177 -0.144 -0.033 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -0.135 -0.333 -0.493 iso= -0.320
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1736
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4939 -0.4130 -1.7687
2.9312 0.4041 -0.9274
0.0611 -0.1041 0.1030
Paramagnetic contribution to J (Hz):
-1.2128 0.6166 1.7819
-2.7030 -0.5164 0.9357
-0.0349 0.1167 -0.3045
Fermi-contact contribution to J (Hz):
0.0021 0.0000 0.0000
0.0000 0.0021 0.0000
0.0000 0.0000 0.0021
Spin-dipolar contribution to J (Hz):
0.0228 0.0420 -0.0188
0.0096 0.0123 0.0202
-0.0172 0.0104 -0.0035
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0695 0.0956 -0.1211
0.0956 0.0088 -0.0846
-0.1211 -0.0846 -0.0783
Total spin-spin coupling tensor J (Hz):
0.3755 0.3412 -0.1267
0.3334 -0.0891 -0.0560
-0.1120 -0.0616 -0.2811
Diagonalized JT*J matrix:
J[13,19](DSO) -0.404 -0.172 2.576 iso= 0.667
J[13,19](PSO) 0.199 -0.004 -2.229 iso= -0.678
J[13,19](FC) 0.002 0.002 0.002 iso= 0.002
J[13,19](SD) -0.003 -0.009 0.044 iso= 0.011
J[13,19](SD/FC) -0.060 -0.119 0.180 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.266 -0.302 0.573 iso= 0.002
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0923
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6314 0.6189 -0.5523
0.5453 2.0185 -2.1673
-0.5366 -1.9568 -4.0396
Paramagnetic contribution to J (Hz):
5.2795 -0.7435 0.5650
-0.6809 -1.4857 1.8862
0.5531 1.6759 3.8154
Fermi-contact contribution to J (Hz):
14.9356 0.0000 0.0000
0.0000 14.9356 0.0000
0.0000 0.0000 14.9356
Spin-dipolar contribution to J (Hz):
0.0528 0.0352 0.0128
0.0364 -0.0355 0.0290
0.0116 0.0243 0.0419
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1633 0.7116 -0.2471
0.7116 -0.1789 0.0885
-0.2471 0.0885 0.3420
Total spin-spin coupling tensor J (Hz):
14.4733 0.6222 -0.2216
0.6123 15.2540 -0.1636
-0.2190 -0.1681 15.0953
Diagonalized JT*J matrix:
J[14,15](DSO) -4.343 -4.635 1.326 iso= -2.551
J[14,15](PSO) 4.320 4.319 -1.031 iso= 2.536
J[14,15](FC) 14.936 14.936 14.936 iso= 14.936
J[14,15](SD) 0.005 0.053 0.001 iso= 0.020
J[14,15](SD/FC) -0.798 0.330 0.468 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 14.120 15.003 15.700 iso= 14.941
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5217
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7392 -4.3756 0.4135
-0.1475 3.3984 -0.8298
-1.2863 3.8670 -2.0375
Paramagnetic contribution to J (Hz):
1.6015 3.8462 -0.4564
-0.3470 -2.8356 0.9655
1.1810 -3.7400 1.6303
Fermi-contact contribution to J (Hz):
4.4180 0.0000 0.0000
0.0000 4.4180 0.0000
0.0000 0.0000 4.4180
Spin-dipolar contribution to J (Hz):
0.0974 -0.0781 -0.1040
-0.0427 0.1443 -0.0828
-0.0006 0.0180 0.0589
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2475 0.0649 -0.0311
0.0649 0.2721 0.2863
-0.0311 0.2863 -0.0247
Total spin-spin coupling tensor J (Hz):
4.1302 -0.5426 -0.1781
-0.4723 5.3971 0.3392
-0.1370 0.4313 4.0451
Diagonalized JT*J matrix:
J[14,16](DSO) -2.352 -2.647 4.620 iso= -0.126
J[14,16](PSO) 1.973 2.240 -3.817 iso= 0.132
J[14,16](FC) 4.418 4.418 4.418 iso= 4.418
J[14,16](SD) 0.021 0.116 0.164 iso= 0.100
J[14,16](SD/FC) -0.136 -0.160 0.295 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 3.924 3.967 5.681 iso= 4.524
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2038
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2978 -0.7921 -0.1207
0.0481 -0.6605 -0.3929
0.8499 -3.6409 1.7511
Paramagnetic contribution to J (Hz):
2.1674 0.6715 0.3328
-0.1499 0.5383 0.1688
-0.6455 3.4246 -1.5786
Fermi-contact contribution to J (Hz):
-0.2507 0.0000 0.0000
0.0000 -0.2507 0.0000
0.0000 0.0000 -0.2507
Spin-dipolar contribution to J (Hz):
0.0048 0.0063 0.0004
0.0026 -0.0055 -0.0100
0.0034 -0.0289 0.0202
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1521 0.0715 -0.1780
0.0715 0.0375 -0.0740
-0.1780 -0.0740 0.1147
Total spin-spin coupling tensor J (Hz):
-0.5284 -0.0427 0.0345
-0.0277 -0.3409 -0.3080
0.0298 -0.3191 0.0566
Diagonalized JT*J matrix:
J[14,17](DSO) 2.936 -1.811 -2.332 iso= -0.402
J[14,17](PSO) -2.612 1.591 2.148 iso= 0.376
J[14,17](FC) -0.251 -0.251 -0.251 iso= -0.251
J[14,17](SD) 0.030 -0.015 0.004 iso= 0.007
J[14,17](SD/FC) 0.128 -0.020 -0.108 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 0.231 -0.504 -0.539 iso= -0.271
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8809
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1312 -2.4106 1.2120
-1.3414 -0.4563 -1.5376
0.3270 -1.4364 -1.7931
Paramagnetic contribution to J (Hz):
2.1512 2.2380 -1.0952
1.1562 0.4390 1.4112
-0.2023 1.3223 1.7541
Fermi-contact contribution to J (Hz):
-0.6109 0.0000 0.0000
0.0000 -0.6109 0.0000
0.0000 0.0000 -0.6109
Spin-dipolar contribution to J (Hz):
0.0028 0.0306 -0.0042
-0.0068 0.0026 -0.0024
-0.0288 0.0184 -0.0094
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0485 0.0351 -0.1901
0.0351 -0.0138 0.1733
-0.1901 0.1733 0.0624
Total spin-spin coupling tensor J (Hz):
-0.6365 -0.1070 -0.0775
-0.1570 -0.6394 0.0446
-0.0942 0.0775 -0.5968
Diagonalized JT*J matrix:
J[14,18](DSO) -1.671 0.632 -3.342 iso= -1.460
J[14,18](PSO) 1.624 -0.452 3.173 iso= 1.448
J[14,18](FC) -0.611 -0.611 -0.611 iso= -0.611
J[14,18](SD) 0.007 -0.023 0.012 iso= -0.001
J[14,18](SD/FC) 0.213 -0.208 -0.005 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.438 -0.663 -0.772 iso= -0.624
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3923
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1636 -1.7044 0.7999
2.2489 1.6929 1.9966
0.1190 -0.7342 3.7286
Paramagnetic contribution to J (Hz):
-1.7053 1.9262 -0.2382
-1.9750 -2.0493 -1.8279
0.4087 0.8659 -3.8386
Fermi-contact contribution to J (Hz):
-0.0966 0.0000 0.0000
0.0000 -0.0966 0.0000
0.0000 0.0000 -0.0966
Spin-dipolar contribution to J (Hz):
-0.0472 0.0937 0.0016
-0.0738 -0.0574 -0.0036
0.0402 0.0901 -0.0009
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1569 0.2646 0.5758
0.2646 -0.3586 0.2703
0.5758 0.2703 0.2016
Total spin-spin coupling tensor J (Hz):
0.4714 0.5800 1.1392
0.4646 -0.8690 0.4354
1.1438 0.4922 -0.0059
Diagonalized JT*J matrix:
J[14,19](DSO) 2.583 1.562 3.441 iso= 2.528
J[14,19](PSO) -2.987 -1.970 -2.636 iso= -2.531
J[14,19](FC) -0.097 -0.097 -0.097 iso= -0.097
J[14,19](SD) -0.035 -0.080 0.009 iso= -0.035
J[14,19](SD/FC) -0.390 -0.454 0.844 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.926 -1.038 1.561 iso= -0.134
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7450
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0089 -1.3906 0.8784
-0.9964 -0.7814 -0.3656
-0.0252 -0.1791 -1.0084
Paramagnetic contribution to J (Hz):
0.1053 1.3433 -0.8388
0.9456 0.7474 0.3573
0.0680 0.1672 0.9567
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):
-0.0130 -0.0282 0.0078
0.0191 -0.0009 -0.0064
-0.0169 -0.0272 0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0453 -0.0884 -0.0207
-0.0884 0.0374 -0.0290
-0.0207 -0.0290 0.0080
Total spin-spin coupling tensor J (Hz):
0.0999 -0.1639 0.0266
-0.1201 0.0642 -0.0437
0.0052 -0.0680 0.0236
Diagonalized JT*J matrix:
J[14,20](DSO) -1.149 -1.458 0.809 iso= -0.600
J[14,20](PSO) 1.087 1.457 -0.735 iso= 0.603
J[14,20](FC) 0.062 0.062 0.062 iso= 0.062
J[14,20](SD) 0.005 -0.017 0.003 iso= -0.003
J[14,20](SD/FC) 0.014 -0.106 0.092 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) 0.019 -0.062 0.230 iso= 0.063
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4728
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7813 -1.0041 0.7690
1.0512 -0.6122 0.4447
-0.3682 -0.0626 -0.3209
Paramagnetic contribution to J (Hz):
-0.6387 1.0278 -0.7388
-1.0198 0.5599 -0.4375
0.4139 0.0791 0.2534
Fermi-contact contribution to J (Hz):
0.0168 0.0000 0.0000
0.0000 0.0168 0.0000
0.0000 0.0000 0.0168
Spin-dipolar contribution to J (Hz):
-0.0337 0.0090 0.0041
-0.0025 -0.0136 -0.0000
-0.0258 0.0232 -0.0045
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0458 0.0104 0.0071
0.0104 -0.0254 0.0079
0.0071 0.0079 -0.0203
Total spin-spin coupling tensor J (Hz):
0.1715 0.0431 0.0414
0.0393 -0.0744 0.0151
0.0271 0.0476 -0.0755
Diagonalized JT*J matrix:
J[14,21](DSO) -0.261 -0.671 0.780 iso= -0.051
J[14,21](PSO) 0.200 0.602 -0.627 iso= 0.058
J[14,21](FC) 0.017 0.017 0.017 iso= 0.017
J[14,21](SD) 0.004 -0.022 -0.034 iso= -0.017
J[14,21](SD/FC) -0.016 -0.031 0.048 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) -0.056 -0.106 0.184 iso= 0.007
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7769
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1284 6.0937 -4.4507
0.4731 -5.0537 -0.5725
-7.1275 -9.4267 1.0604
Paramagnetic contribution to J (Hz):
1.1330 -4.9534 2.8776
0.2907 5.0026 0.0522
5.3170 8.2751 -0.1308
Fermi-contact contribution to J (Hz):
-13.3276 0.0000 0.0000
0.0000 -13.3276 0.0000
0.0000 0.0000 -13.3276
Spin-dipolar contribution to J (Hz):
0.0308 0.4389 -0.2735
-0.0350 0.7713 0.6052
-0.5232 -0.1611 0.4755
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.4173 -1.1316 2.2859
-1.1316 -2.1822 -1.4755
2.2859 -1.4755 -0.2350
Total spin-spin coupling tensor J (Hz):
-10.8748 0.4477 0.4394
-0.4028 -14.7895 -1.3906
-0.0479 -2.7882 -12.1575
Diagonalized JT*J matrix:
J[15,16](DSO) -5.737 8.462 -7.847 iso= -1.707
J[15,16](PSO) 4.381 -5.696 7.320 iso= 2.002
J[15,16](FC) -13.328 -13.328 -13.328 iso= -13.328
J[15,16](SD) -0.281 0.669 0.890 iso= 0.426
J[15,16](SD/FC) 4.200 -1.224 -2.976 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) -10.765 -11.117 -15.941 iso= -12.607
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7351 0.5838 -0.6762
1.3908 0.7732 0.6662
3.6587 5.7714 0.2615
Paramagnetic contribution to J (Hz):
1.5436 -0.2238 1.0357
-1.0718 -0.7418 -0.1920
-3.2384 -5.2453 -0.0933
Fermi-contact contribution to J (Hz):
3.6369 0.0000 0.0000
0.0000 3.6369 0.0000
0.0000 0.0000 3.6369
Spin-dipolar contribution to J (Hz):
0.0676 0.0201 0.0339
0.1358 0.0406 -0.0153
-0.0089 0.0623 0.1422
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2662 0.0207 -0.0465
0.0207 0.3339 0.2704
-0.0465 0.2704 -0.0677
Total spin-spin coupling tensor J (Hz):
3.2469 0.4009 0.3468
0.4756 4.0427 0.7292
0.3649 0.8589 3.8797
Diagonalized JT*J matrix:
J[15,17](DSO) -2.062 -2.867 4.229 iso= -0.233
J[15,17](PSO) 1.653 2.467 -3.411 iso= 0.236
J[15,17](FC) 3.637 3.637 3.637 iso= 3.637
J[15,17](SD) 0.007 0.099 0.144 iso= 0.083
J[15,17](SD/FC) -0.182 -0.165 0.347 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 3.053 3.170 4.946 iso= 3.723
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4402
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.5408 4.0934 0.5779
-2.2373 -2.6095 -0.7937
2.0305 2.1992 -0.8038
Paramagnetic contribution to J (Hz):
-2.9076 -3.8278 -0.0700
2.4305 2.1998 0.8641
-1.5156 -2.0550 0.5694
Fermi-contact contribution to J (Hz):
4.3052 0.0000 0.0000
0.0000 4.3052 0.0000
0.0000 0.0000 4.3052
Spin-dipolar contribution to J (Hz):
0.1315 0.0574 0.0773
-0.0110 0.1567 0.0466
0.1083 -0.0952 0.0376
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4573 0.0414 -0.0489
0.0414 -0.2466 -0.0088
-0.0489 -0.0088 -0.2106
Total spin-spin coupling tensor J (Hz):
5.5272 0.3644 0.5363
0.2236 3.8056 0.1081
0.5742 0.0402 3.8978
Diagonalized JT*J matrix:
J[15,18](DSO) -1.098 -2.852 4.077 iso= 0.042
J[15,18](PSO) 0.654 2.393 -3.185 iso= -0.046
J[15,18](FC) 4.305 4.305 4.305 iso= 4.305
J[15,18](SD) -0.010 0.157 0.180 iso= 0.109
J[15,18](SD/FC) -0.131 -0.238 0.369 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) 3.720 3.765 5.746 iso= 4.410
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9656
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7063 0.9325 -0.3934
2.1678 0.9063 -0.0486
-0.0449 0.3741 -2.7888
Paramagnetic contribution to J (Hz):
2.6720 -0.7519 0.3950
-2.0023 -0.7539 0.0818
0.0517 -0.3178 2.6593
Fermi-contact contribution to J (Hz):
-0.4878 0.0000 0.0000
0.0000 -0.4878 0.0000
0.0000 0.0000 -0.4878
Spin-dipolar contribution to J (Hz):
0.0104 -0.0288 -0.0249
0.0126 -0.0079 -0.0307
0.0136 0.0105 0.0050
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0574 -0.1441 -0.0967
-0.1441 -0.1533 -0.0694
-0.0967 -0.0694 0.2106
Total spin-spin coupling tensor J (Hz):
-0.5692 0.0077 -0.1200
0.0341 -0.4966 -0.0668
-0.0763 -0.0026 -0.4018
Diagonalized JT*J matrix:
J[15,19](DSO) -1.981 0.382 -2.990 iso= -1.530
J[15,19](PSO) 1.911 -0.263 2.929 iso= 1.526
J[15,19](FC) -0.488 -0.488 -0.488 iso= -0.488
J[15,19](SD) 0.012 -0.010 0.006 iso= 0.002
J[15,19](SD/FC) 0.199 -0.128 -0.072 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) -0.346 -0.507 -0.615 iso= -0.489
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5585
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6033 1.9932 -0.1319
-0.4658 -1.3218 -0.0767
-0.0058 0.1034 -1.2301
Paramagnetic contribution to J (Hz):
-0.4660 -1.9474 0.1378
0.5468 1.2642 0.0782
0.0267 -0.1071 1.1557
Fermi-contact contribution to J (Hz):
0.0039 0.0000 0.0000
0.0000 0.0039 0.0000
0.0000 0.0000 0.0039
Spin-dipolar contribution to J (Hz):
-0.0212 0.0240 -0.0016
-0.0380 -0.0091 0.0027
0.0060 -0.0132 -0.0110
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0282 0.0579 -0.0103
0.0579 0.0056 -0.0162
-0.0103 -0.0162 0.0226
Total spin-spin coupling tensor J (Hz):
0.0918 0.1278 -0.0060
0.1008 -0.0573 -0.0121
0.0166 -0.0331 -0.0588
Diagonalized JT*J matrix:
J[15,20](DSO) -1.233 -0.960 0.245 iso= -0.650
J[15,20](PSO) 1.171 0.941 -0.158 iso= 0.651
J[15,20](FC) 0.004 0.004 0.004 iso= 0.004
J[15,20](SD) -0.008 -0.012 -0.021 iso= -0.014
J[15,20](SD/FC) 0.016 -0.065 0.049 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) -0.050 -0.093 0.119 iso= -0.008
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0882
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.5012 -0.2931 -0.9826
-0.3180 -4.2979 1.3331
-1.0856 2.1511 2.0532
Paramagnetic contribution to J (Hz):
5.1506 0.3246 1.0530
0.3170 4.0428 -1.0799
1.1586 -1.9093 -1.4557
Fermi-contact contribution to J (Hz):
13.8483 0.0000 0.0000
0.0000 13.8483 0.0000
0.0000 0.0000 13.8483
Spin-dipolar contribution to J (Hz):
0.0488 -0.0007 -0.0296
-0.0115 0.0477 -0.0153
-0.0221 -0.0368 -0.0325
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0983 -0.2147 -0.7686
-0.2147 0.2353 -0.1856
-0.7686 -0.1856 -0.1360
Total spin-spin coupling tensor J (Hz):
13.4482 -0.1839 -0.7279
-0.2272 13.8762 0.0523
-0.7178 0.0194 14.2772
Diagonalized JT*J matrix:
J[16,17](DSO) -4.361 -4.737 1.352 iso= -2.582
J[16,17](PSO) 4.340 4.416 -1.018 iso= 2.579
J[16,17](FC) 13.848 13.848 13.848 iso= 13.848
J[16,17](SD) 0.002 0.055 0.007 iso= 0.021
J[16,17](SD/FC) -0.829 0.301 0.529 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 13.000 13.884 14.718 iso= 13.867
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5195
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5803 0.7596 4.7044
-0.9150 -2.1222 -3.5565
-0.1848 0.6908 2.9911
Paramagnetic contribution to J (Hz):
1.4778 -0.8089 -4.1240
0.8157 1.7289 3.4338
0.7154 -0.7712 -2.4873
Fermi-contact contribution to J (Hz):
2.9867 0.0000 0.0000
0.0000 2.9867 0.0000
0.0000 0.0000 2.9867
Spin-dipolar contribution to J (Hz):
0.0825 -0.1169 0.0724
0.0047 0.0231 -0.0001
0.0205 0.0865 0.1229
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2507 -0.0405 -0.0264
-0.0405 0.0169 -0.2936
-0.0264 -0.2936 0.2348
Total spin-spin coupling tensor J (Hz):
2.7161 -0.2067 0.6263
-0.1351 2.6334 -0.4163
0.5247 -0.2874 3.8481
Diagonalized JT*J matrix:
J[16,18](DSO) -2.241 -2.674 4.204 iso= -0.237
J[16,18](PSO) 1.846 2.282 -3.408 iso= 0.240
J[16,18](FC) 2.987 2.987 2.987 iso= 2.987
J[16,18](SD) 0.019 0.075 0.134 iso= 0.076
J[16,18](SD/FC) -0.142 -0.128 0.271 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 2.468 2.542 4.187 iso= 3.066
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3083
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5787 -0.0426 0.3624
0.2669 1.4585 3.6348
-0.3999 0.5301 -0.6620
Paramagnetic contribution to J (Hz):
2.4307 0.1575 -0.2728
-0.1215 -1.2625 -3.4237
0.5014 -0.3130 0.5662
Fermi-contact contribution to J (Hz):
-0.2173 0.0000 0.0000
0.0000 -0.2173 0.0000
0.0000 0.0000 -0.2173
Spin-dipolar contribution to J (Hz):
-0.0112 -0.0369 0.0069
0.0101 0.0086 0.0165
0.0209 -0.0189 -0.0116
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0209 -0.2006 -0.1450
-0.2006 -0.0098 -0.0147
-0.1450 -0.0147 0.0308
Total spin-spin coupling tensor J (Hz):
-0.3974 -0.1226 -0.0485
-0.0451 -0.0224 0.2130
-0.0227 0.1835 -0.2939
Diagonalized JT*J matrix:
J[16,19](DSO) 2.140 -1.841 -2.081 iso= -0.594
J[16,19](PSO) -1.965 1.665 2.035 iso= 0.578
J[16,19](FC) -0.217 -0.217 -0.217 iso= -0.217
J[16,19](SD) 0.006 -0.000 -0.020 iso= -0.005
J[16,19](SD/FC) 0.126 0.001 -0.127 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 0.090 -0.393 -0.411 iso= -0.238
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6834
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7465 1.2549 2.3741
-1.0108 -0.5019 -0.2943
0.0168 0.1505 0.3206
Paramagnetic contribution to J (Hz):
-0.5667 -1.1771 -2.2322
1.0736 0.3867 0.3232
0.1297 -0.1527 -0.4056
Fermi-contact contribution to J (Hz):
0.1274 0.0000 0.0000
0.0000 0.1274 0.0000
0.0000 0.0000 0.1274
Spin-dipolar contribution to J (Hz):
0.0319 0.0347 -0.0016
-0.0040 -0.0022 0.0096
-0.0228 0.0329 0.0135
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0258 -0.0385 0.0949
-0.0385 -0.0387 0.0202
0.0949 0.0202 0.0642
Total spin-spin coupling tensor J (Hz):
0.3134 0.0740 0.2351
0.0202 -0.0286 0.0587
0.2185 0.0509 0.1201
Diagonalized JT*J matrix:
J[16,20](DSO) -0.686 -0.424 1.676 iso= 0.188
J[16,20](PSO) 0.542 0.308 -1.436 iso= -0.195
J[16,20](FC) 0.127 0.127 0.127 iso= 0.127
J[16,20](SD) 0.015 0.005 0.023 iso= 0.014
J[16,20](SD/FC) -0.014 -0.068 0.081 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) -0.015 -0.052 0.472 iso= 0.135
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3737
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6100 1.2057 1.5021
0.8464 -0.0385 1.2285
-0.3113 -0.1345 -1.1680
Paramagnetic contribution to J (Hz):
0.6626 -1.1068 -1.4470
-0.7319 0.0329 -1.1951
0.3560 0.1322 1.0958
Fermi-contact contribution to J (Hz):
0.2566 0.0000 0.0000
0.0000 0.2566 0.0000
0.0000 0.0000 0.2566
Spin-dipolar contribution to J (Hz):
0.0431 -0.0366 -0.0015
-0.0142 0.0075 0.0092
0.0255 0.0192 0.0009
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1024 0.0079 -0.0320
0.0079 0.0797 0.0172
-0.0320 0.0172 0.0225
Total spin-spin coupling tensor J (Hz):
0.2499 0.0703 0.0216
0.1082 0.3382 0.0599
0.0382 0.0342 0.2078
Diagonalized JT*J matrix:
J[16,21](DSO) -1.503 -1.321 1.007 iso= -0.605
J[16,21](PSO) 1.418 1.261 -0.888 iso= 0.597
J[16,21](FC) 0.257 0.257 0.257 iso= 0.257
J[16,21](SD) -0.006 0.052 0.005 iso= 0.017
J[16,21](SD/FC) 0.026 -0.054 0.028 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) 0.192 0.195 0.409 iso= 0.265
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7819
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3841 -3.8668 -7.6155
-6.9533 -1.2321 8.7419
-0.9457 0.7770 -4.7398
Paramagnetic contribution to J (Hz):
0.1096 2.3004 6.2541
5.1551 1.5668 -7.7659
0.0527 -0.3386 4.7443
Fermi-contact contribution to J (Hz):
-13.3961 0.0000 0.0000
0.0000 -13.3961 0.0000
0.0000 0.0000 -13.3961
Spin-dipolar contribution to J (Hz):
0.1342 -0.2987 -0.4535
-0.5474 0.3275 0.0764
0.1183 -0.6167 0.7254
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.6742 2.4699 1.0231
2.4699 0.3903 1.7611
1.0231 1.7611 -2.0647
Total spin-spin coupling tensor J (Hz):
-11.0941 0.6049 -0.7918
0.1243 -12.3437 2.8135
0.2482 1.5829 -14.7311
Diagonalized JT*J matrix:
J[17,18](DSO) -5.566 8.049 -8.072 iso= -1.863
J[17,18](PSO) 4.235 -5.349 7.534 iso= 2.140
J[17,18](FC) -13.396 -13.396 -13.396 iso= -13.396
J[17,18](SD) -0.288 0.610 0.865 iso= 0.396
J[17,18](SD/FC) 4.142 -1.140 -3.002 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) -10.873 -11.226 -16.070 iso= -12.723
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5501
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1447 -0.6203 -0.3593
3.4615 1.0580 -5.6977
-1.0198 -0.6225 0.0146
Paramagnetic contribution to J (Hz):
1.9132 0.9351 0.1001
-3.1247 -0.6799 5.1935
0.8374 0.1007 -0.0891
Fermi-contact contribution to J (Hz):
4.2356 0.0000 0.0000
0.0000 4.2356 0.0000
0.0000 0.0000 4.2356
Spin-dipolar contribution to J (Hz):
0.1021 -0.0444 -0.0103
0.0681 0.1735 -0.0861
-0.1757 0.0576 0.0734
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4179 -0.3766 0.3631
-0.3766 0.1702 -0.2925
0.3631 -0.2925 0.2482
Total spin-spin coupling tensor J (Hz):
3.6883 -0.1062 0.0936
0.0283 4.9574 -0.8827
0.0050 -0.7567 4.4827
Diagonalized JT*J matrix:
J[17,19](DSO) -2.125 -2.593 3.646 iso= -0.357
J[17,19](PSO) 1.907 2.196 -2.958 iso= 0.381
J[17,19](FC) 4.236 4.236 4.236 iso= 4.236
J[17,19](SD) 0.116 0.085 0.147 iso= 0.116
J[17,19](SD/FC) -0.449 -0.056 0.505 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 3.685 3.868 5.575 iso= 4.376
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5929
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5647 0.1348 -3.1276
-1.2699 -2.5467 0.6651
-0.5385 0.0533 -1.5234
Paramagnetic contribution to J (Hz):
-0.3159 -0.1629 2.9765
1.2856 2.3612 -0.6739
0.3586 -0.0183 1.4017
Fermi-contact contribution to J (Hz):
-2.2138 0.0000 0.0000
0.0000 -2.2138 0.0000
0.0000 0.0000 -2.2138
Spin-dipolar contribution to J (Hz):
-0.0463 0.0063 -0.0188
-0.0362 -0.0359 0.0148
0.0761 0.0035 0.0009
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0972 0.3605 -0.2638
0.3605 -0.1784 0.1576
-0.2638 0.1576 0.0808
Total spin-spin coupling tensor J (Hz):
-1.9141 0.3388 -0.4337
0.3400 -2.6136 0.1636
-0.3676 0.1961 -2.2539
Diagonalized JT*J matrix:
J[17,20](DSO) 1.177 -2.329 -2.354 iso= -1.168
J[17,20](PSO) -0.900 2.154 2.193 iso= 1.149
J[17,20](FC) -2.214 -2.214 -2.214 iso= -2.214
J[17,20](SD) -0.066 -0.001 -0.014 iso= -0.027
J[17,20](SD/FC) 0.392 0.141 -0.533 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) -1.610 -2.249 -2.922 iso= -2.261
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1756
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7900 0.6156 -2.1142
1.6692 -2.0079 -1.5941
-0.7785 -0.2379 -1.8257
Paramagnetic contribution to J (Hz):
0.8845 -0.5348 2.0310
-1.5483 1.9642 1.5351
0.6822 0.1949 1.7501
Fermi-contact contribution to J (Hz):
-1.4934 0.0000 0.0000
0.0000 -1.4934 0.0000
0.0000 0.0000 -1.4934
Spin-dipolar contribution to J (Hz):
0.0231 0.0036 -0.0078
-0.0078 0.0329 -0.0252
0.0098 -0.0356 -0.0028
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2625 -0.5739 0.0685
-0.5739 -0.1373 0.1202
0.0685 0.1202 -0.1256
Total spin-spin coupling tensor J (Hz):
-1.1134 -0.4895 -0.0225
-0.4608 -1.6416 0.0360
-0.0179 0.0416 -1.6975
Diagonalized JT*J matrix:
J[17,21](DSO) -2.025 -2.179 -0.420 iso= -1.541
J[17,21](PSO) 2.001 2.083 0.515 iso= 1.533
J[17,21](FC) -1.493 -1.493 -1.493 iso= -1.493
J[17,21](SD) 0.026 -0.006 0.034 iso= 0.018
J[17,21](SD/FC) 0.659 -0.101 -0.558 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.832 -1.697 -1.923 iso= -1.484
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1174
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3828 -1.5060 0.2353
-1.9297 1.8021 -1.6805
0.2119 -0.7508 -4.5062
Paramagnetic contribution to J (Hz):
5.0185 1.4355 -0.2328
2.0189 -1.3684 1.5197
-0.2358 0.6322 4.2490
Fermi-contact contribution to J (Hz):
12.6594 0.0000 0.0000
0.0000 12.6594 0.0000
0.0000 0.0000 12.6594
Spin-dipolar contribution to J (Hz):
-0.0288 -0.0200 0.0206
-0.0058 -0.1224 0.0389
0.0305 0.0361 0.0294
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0933 -0.5733 0.1165
-0.5733 -0.4154 0.2600
0.1165 0.2600 0.3223
Total spin-spin coupling tensor J (Hz):
12.3595 -0.6639 0.1396
-0.4900 12.5552 0.1380
0.1231 0.1773 12.7539
Diagonalized JT*J matrix:
J[18,19](DSO) -3.829 -4.547 0.289 iso= -2.696
J[18,19](PSO) 3.839 4.270 -0.210 iso= 2.633
J[18,19](FC) 12.659 12.659 12.659 iso= 12.659
J[18,19](SD) -0.094 0.040 -0.068 iso= -0.041
J[18,19](SD/FC) -0.747 0.370 0.377 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 11.828 12.793 13.047 iso= 12.556
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4530
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1658 4.3295 -1.6425
-1.3241 0.5730 0.4101
-0.0287 -0.6595 1.7673
Paramagnetic contribution to J (Hz):
-1.7051 -3.8082 1.3317
1.8643 -0.8605 -0.5564
-0.2582 0.5282 -2.0608
Fermi-contact contribution to J (Hz):
-0.4539 0.0000 0.0000
0.0000 -0.4539 0.0000
0.0000 0.0000 -0.4539
Spin-dipolar contribution to J (Hz):
0.1271 -0.0706 -0.0167
0.0650 0.1025 -0.0322
-0.0448 -0.0184 0.0043
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3458 0.4767 -0.2496
0.4767 -0.3190 -0.0851
-0.2496 -0.0851 -0.0266
Total spin-spin coupling tensor J (Hz):
0.4795 0.9274 -0.5771
1.0819 -0.9579 -0.2636
-0.5813 -0.2349 -0.7698
Diagonalized JT*J matrix:
J[18,20](DSO) 1.446 3.267 -0.207 iso= 1.502
J[18,20](PSO) -1.828 -2.526 -0.273 iso= -1.542
J[18,20](FC) -0.454 -0.454 -0.454 iso= -0.454
J[18,20](SD) -0.008 0.126 0.116 iso= 0.078
J[18,20](SD/FC) -0.118 0.613 -0.495 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -0.962 1.026 -1.312 iso= -0.416
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7455
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5801 2.6736 -0.9000
0.6819 0.1745 -0.9678
-0.2176 -0.9799 -2.3831
Paramagnetic contribution to J (Hz):
2.5594 -2.4372 0.8212
-0.5077 -0.2506 0.9162
0.1537 0.9280 2.2627
Fermi-contact contribution to J (Hz):
-0.1137 0.0000 0.0000
0.0000 -0.1137 0.0000
0.0000 0.0000 -0.1137
Spin-dipolar contribution to J (Hz):
0.0200 -0.0760 0.0148
0.0576 -0.0066 -0.0097
-0.0092 0.0164 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0759 -0.1390 0.1014
-0.1390 -0.1976 0.1801
0.1014 0.1801 0.2735
Total spin-spin coupling tensor J (Hz):
-0.1903 0.0214 0.0373
0.0928 -0.3941 0.1188
0.0283 0.1446 0.0442
Diagonalized JT*J matrix:
J[18,21](DSO) -2.720 -1.549 -0.520 iso= -1.596
J[18,21](PSO) 2.575 1.631 0.366 iso= 1.524
J[18,21](FC) -0.114 -0.114 -0.114 iso= -0.114
J[18,21](SD) 0.006 0.014 -0.001 iso= 0.006
J[18,21](SD/FC) 0.340 -0.171 -0.169 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) 0.087 -0.189 -0.438 iso= -0.180
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1057
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9901 -4.3950 -0.0086
-3.5613 -2.0994 0.1480
-0.0334 0.2066 -5.1785
Paramagnetic contribution to J (Hz):
2.1524 4.2122 -0.0479
3.5405 1.1937 -0.0370
-0.0488 -0.0736 4.8685
Fermi-contact contribution to J (Hz):
17.7705 0.0000 0.0000
0.0000 17.7705 0.0000
0.0000 0.0000 17.7705
Spin-dipolar contribution to J (Hz):
0.3653 0.1208 -0.0953
0.0921 0.3184 -0.0792
-0.0887 -0.0917 -0.0106
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1538 -0.6181 0.4100
-0.6181 0.7972 0.0452
0.4100 0.0452 0.3566
Total spin-spin coupling tensor J (Hz):
17.1443 -0.6801 0.2583
-0.5468 17.9804 0.0770
0.2391 0.0864 17.8065
Diagonalized JT*J matrix:
J[19,20](DSO) -5.284 -5.170 1.187 iso= -3.089
J[19,20](PSO) 5.131 4.868 -1.785 iso= 2.738
J[19,20](FC) 17.771 17.771 17.771 iso= 17.771
J[19,20](SD) 0.473 -0.043 0.243 iso= 0.224
J[19,20](SD/FC) -1.334 0.440 0.893 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) 16.757 17.866 18.309 iso= 17.644
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4508
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3974 -3.9241 -0.3966
3.0331 -3.4995 -0.2771
-1.4916 1.0037 -1.4318
Paramagnetic contribution to J (Hz):
-2.5041 4.1068 0.1102
-3.4020 2.2988 0.4659
1.3056 -0.9170 0.9677
Fermi-contact contribution to J (Hz):
10.5635 0.0000 0.0000
0.0000 10.5635 0.0000
0.0000 0.0000 10.5635
Spin-dipolar contribution to J (Hz):
0.1481 -0.4458 0.0159
0.4140 -0.0240 -0.1011
-0.1430 0.0564 -0.1552
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3705 0.0455 0.0820
0.0455 0.2366 -0.0371
0.0820 -0.0371 0.1340
Total spin-spin coupling tensor J (Hz):
11.2343 -0.2175 -0.1885
0.0907 9.5754 0.0506
-0.2470 0.1059 10.0782
Diagonalized JT*J matrix:
J[19,21](DSO) -3.571 -1.571 3.609 iso= -0.511
J[19,21](PSO) 2.345 1.086 -2.669 iso= 0.254
J[19,21](FC) 10.564 10.564 10.564 iso= 10.564
J[19,21](SD) -0.021 -0.172 0.161 iso= -0.010
J[19,21](SD/FC) 0.246 0.141 -0.387 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 9.563 10.048 11.277 iso= 10.296
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8795
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-9.4034 4.4335 -0.3213
-4.6754 5.7125 -1.3176
1.2504 -2.9395 -6.4092
Paramagnetic contribution to J (Hz):
9.2146 -3.8660 0.0336
3.9950 -3.2318 0.8016
-1.3230 2.1937 5.3208
Fermi-contact contribution to J (Hz):
3.2368 0.0000 0.0000
0.0000 3.2368 0.0000
0.0000 0.0000 3.2368
Spin-dipolar contribution to J (Hz):
0.7072 0.9637 -0.3246
-1.0150 0.4615 0.0726
0.0169 -0.2849 -0.1278
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.0577 0.1441 0.9832
0.1441 -1.1835 0.7870
0.9832 0.7870 3.2411
Total spin-spin coupling tensor J (Hz):
1.6975 1.6753 0.3709
-1.5512 4.9954 0.3435
0.9275 -0.2438 5.2616
Diagonalized JT*J matrix:
J[20,21](DSO) -8.627 -0.202 -1.272 iso= -3.367
J[20,21](PSO) 8.626 0.968 1.710 iso= 3.768
J[20,21](FC) 3.237 3.237 3.237 iso= 3.237
J[20,21](SD) 0.720 0.190 0.131 iso= 0.347
J[20,21](SD/FC) -2.190 0.869 1.321 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) 1.766 5.062 5.127 iso= 3.985
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
8 H 9 H 10 H 11 H 12 H 13 H
8 H 0.000 3.858 17.696 -0.382 -2.523 0.131
9 H 3.858 0.000 10.297 -0.137 -1.979 0.234
10 H 17.696 10.297 0.000 12.137 3.922 -0.208
11 H -0.382 -0.137 12.137 0.000 -12.616 4.492
12 H -2.523 -1.979 3.922 -12.616 0.000 14.208
13 H 0.131 0.234 -0.208 4.492 14.208 0.000
14 H 0.053 0.019 -0.228 13.854 3.727 -12.493
15 H 0.049 0.000 0.172 -0.254 -0.283 3.627
16 H 0.000 0.000 0.020 -0.244 -0.259 13.948
17 H 0.000 0.000 0.000 0.063 0.052 -0.290
18 H 0.000 0.000 0.000 -0.016 -0.073 -0.320
19 H 0.000 0.000 -0.003 0.000 -0.002 0.002
20 H 0.000 0.000 0.000 0.000 0.000 0.000
21 H 0.000 0.000 0.000 0.000 0.000 0.000
14 H 15 H 16 H 17 H 18 H 19 H
8 H 0.053 0.049 0.000 0.000 0.000 0.000
9 H 0.019 0.000 0.000 0.000 0.000 0.000
10 H -0.228 0.172 0.020 0.000 0.000 -0.003
11 H 13.854 -0.254 -0.244 0.063 -0.016 0.000
12 H 3.727 -0.283 -0.259 0.052 -0.073 -0.002
13 H -12.493 3.627 13.948 -0.290 -0.320 0.002
14 H 0.000 14.941 4.524 -0.271 -0.624 -0.134
15 H 14.941 0.000 -12.607 3.723 4.410 -0.489
16 H 4.524 -12.607 0.000 13.867 3.066 -0.238
17 H -0.271 3.723 13.867 0.000 -12.723 4.376
18 H -0.624 4.410 3.066 -12.723 0.000 12.556
19 H -0.134 -0.489 -0.238 4.376 12.556 0.000
20 H 0.063 -0.008 0.135 -2.261 -0.416 17.644
21 H 0.007 0.000 0.265 -1.484 -0.180 10.296
20 H 21 H
8 H 0.000 0.000
9 H 0.000 0.000
10 H 0.000 0.000
11 H 0.000 0.000
12 H 0.000 0.000
13 H 0.000 0.000
14 H 0.063 0.007
15 H -0.008 0.000
16 H 0.135 0.265
17 H -2.261 -1.484
18 H -0.416 -0.180
19 H 17.644 10.296
20 H 0.000 3.985
21 H 3.985 0.000
NMR spin-spin coupling calculation done in 5.1 sec
Maximum memory used throughout the entire PROP-calculation: 172.3 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 ... 269.499 sec (= 4.492 min)
Startup calculation ... 10.258 sec (= 0.171 min) 3.8 %
SCF iterations ... 96.910 sec (= 1.615 min) 36.0 %
Property integrals ... 10.036 sec (= 0.167 min) 3.7 %
SCF Response ... 146.277 sec (= 2.438 min) 54.3 %
Property calculations ... 6.018 sec (= 0.100 min) 2.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 30 seconds 408 msec
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