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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:56:32 2026
* Host name: algochem-pc1
* Process ID: 61814
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13}
***********************************
***************************************
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 0.647379 -1.099217 0.856867
C 0.317340 -0.823428 -0.592442
C -1.127542 -0.469481 -0.839018
C -2.022904 -0.052382 0.090267
C -3.395855 0.319892 -0.210653
C -4.297496 0.745811 0.704061
C 1.249144 0.269017 -1.176946
C 2.706314 0.044601 -0.761169
C 2.857562 0.100621 0.764947
C 1.774394 -0.677528 1.465739
H -0.085060 -1.696685 1.426001
H 0.513810 -1.764348 -1.165304
H -1.453908 -0.519712 -1.894852
H -1.707504 0.021282 1.146825
H -3.701995 0.242145 -1.270300
H -5.325061 1.017500 0.419382
H -4.030095 0.836075 1.770053
H 1.148871 0.297636 -2.281968
H 0.902379 1.257130 -0.802162
H 3.367200 0.793726 -1.244323
H 3.040069 -0.952043 -1.125828
H 2.838334 1.159287 1.116549
H 3.853951 -0.284909 1.072922
H 1.930670 -0.919082 2.531350
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.223369 -2.077219 1.619244
1 C 6.0000 0 12.011 0.599686 -1.556053 -1.119553
2 C 6.0000 0 12.011 -2.130746 -0.887191 -1.585514
3 C 6.0000 0 12.011 -3.822735 -0.098988 0.170580
4 C 6.0000 0 12.011 -6.417236 0.604508 -0.398076
5 C 6.0000 0 12.011 -8.121091 1.409379 1.330482
6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106
7 C 6.0000 0 12.011 5.114192 0.084284 -1.438401
8 C 6.0000 0 12.011 5.400010 0.190146 1.445540
9 C 6.0000 0 12.011 3.353119 -1.280342 2.769845
10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694751
11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105
12 H 1.0000 0 1.008 -2.747488 -0.982113 -3.580751
13 H 1.0000 0 1.008 -3.226715 0.040217 2.167185
14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519
15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517
16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915
17 H 1.0000 0 1.008 2.171052 0.562451 -4.312295
18 H 1.0000 0 1.008 1.705249 2.375631 -1.515866
19 H 1.0000 0 1.008 6.363086 1.499925 -2.351430
20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507
21 H 1.0000 0 1.008 5.363674 2.190735 2.109972
22 H 1.0000 0 1.008 7.282912 -0.538400 2.027529
23 H 1.0000 0 1.008 3.648438 -1.736813 4.783558
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511781032929 0.00000000 0.00000000
C 2 1 0 1.507899929209 114.12783638 0.00000000
C 3 2 1 1.356176720811 126.35319445 18.01683390
C 4 3 2 1.454006611359 124.07910474 177.82604494
C 5 4 3 1.353168573844 124.74057171 180.44662842
C 2 1 3 1.550270846806 111.02575193 125.57075003
C 7 2 1 1.531854256672 111.48050890 43.88860467
C 8 7 2 1.534615340520 110.99718823 299.00114241
C 1 2 3 1.348595393485 123.93336694 220.82151246
H 1 2 3 1.103335130276 116.63957680 41.82118825
H 2 1 3 1.118973537821 107.40162031 242.34898794
H 3 2 1 1.106265499269 115.34684540 195.15349197
H 4 3 2 1.105087486247 119.15705392 358.17715705
H 5 4 3 1.105720606762 116.21672185 0.38417900
H 6 5 4 1.100339436259 121.67350542 179.84020841
H 6 5 4 1.102719288197 121.17492912 359.91099468
H 7 2 1 1.109931233083 109.83027441 167.46811037
H 7 2 1 1.112239323460 108.15554501 283.34402067
H 8 7 2 1.109682999030 110.45377933 176.12245539
H 8 7 2 1.112505213040 109.12634571 59.41269707
H 9 8 7 1.115691436708 110.26344417 282.79553896
H 9 8 7 1.111878150179 110.55555213 167.25073842
H 10 1 2 1.103765068487 119.06297734 179.58735576
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.856852126692 0.00000000 0.00000000
C 2 1 0 2.849517903565 114.12783638 0.00000000
C 3 2 1 2.562802591532 126.35319445 18.01683390
C 4 3 2 2.747674292380 124.07910474 177.82604494
C 5 4 3 2.557118017593 124.74057171 180.44662842
C 2 1 3 2.929587333866 111.02575193 125.57075003
C 7 2 1 2.894785022192 111.48050890 43.88860467
C 8 7 2 2.900002714498 110.99718823 299.00114241
C 1 2 3 2.548475959155 123.93336694 220.82151246
H 1 2 3 2.085001230156 116.63957680 41.82118825
H 2 1 3 2.114553537587 107.40162031 242.34898794
H 3 2 1 2.090538825024 115.34684540 195.15349197
H 4 3 2 2.088312703031 119.15705392 358.17715705
H 5 4 3 2.089509127413 116.21672185 0.38417900
H 6 5 4 2.079340188883 121.67350542 179.84020841
H 6 5 4 2.083837457284 121.17492912 359.91099468
H 7 2 1 2.097466058013 109.83027441 167.46811037
H 7 2 1 2.101827716717 108.15554501 283.34402067
H 8 7 2 2.096996963636 110.45377933 176.12245539
H 8 7 2 2.102330175206 109.12634571 59.41269707
H 9 8 7 2.108351265340 110.26344417 282.79553896
H 9 8 7 2.101145198130 110.55555213 167.25073842
H 10 1 2 2.085813695630 119.06297734 179.58735576
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 1452
Number of shells ... 460
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 7362
# of shells in Aux-J ... 1706
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7362
# of shells in Aux-JK ... 1706
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7362
# of shells in Aux-C ... 1706
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 106030
Shell pairs after pre-screening ... 67693
Total number of primitive shell pairs ... 199111
Primitive shell pairs kept ... 99480
la=0 lb=0: 10242 shell pairs
la=1 lb=0: 16381 shell pairs
la=1 lb=1: 6659 shell pairs
la=2 lb=0: 9913 shell pairs
la=2 lb=1: 7994 shell pairs
la=2 lb=2: 2400 shell pairs
la=3 lb=0: 4631 shell pairs
la=3 lb=1: 3711 shell pairs
la=3 lb=2: 2197 shell pairs
la=3 lb=3: 542 shell pairs
la=4 lb=0: 1169 shell pairs
la=4 lb=1: 950 shell pairs
la=4 lb=2: 587 shell pairs
la=4 lb=3: 277 shell pairs
la=4 lb=4: 40 shell pairs
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
:Max Core in MB = 4096.00
MB in use = 89.18
MB left = 4006.82
MB needed = 32.19
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.6 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609997826607 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.997e-06
Time for diagonalization ... 0.234 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.153 sec
Total time needed ... 0.402 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 ... 109763
Total number of batches ... 1726
Average number of points per batch ... 63
Average number of grid points per atom ... 4573
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 9.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 190.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7362
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1452
Nuclear Repulsion ENuc .... 486.6099978266 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 ( 0.6 sec)
Making the grid ... done ( 0.3 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.9 sec)
promolecular density results
# of electrons = 73.986846010
EX = -55.180755215
EC = -2.409670817
EX+EC = -57.590426033
Transforming the Hamiltonian ... done ( 0.3 sec)
Diagonalizing the Hamiltonian ... done ( 0.5 sec)
Back transforming the eigenvectors ... done ( 0.2 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 2.9 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 3.9 sec
Maximum memory used throughout the entire GUESS-calculation: 159.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.8178229538369237 0.00e+00 6.76e-04 2.70e-02 1.51e-01 0.700 9.4
2 -388.9441399569743112 -1.26e-01 5.04e-04 1.63e-02 6.77e-02 0.700 12.3
***Turning on AO-DIIS***
3 -388.9889895213765953 -4.48e-02 2.15e-04 4.77e-03 2.19e-02 0.700 8.4
4 -389.0151547728029868 -2.62e-02 3.80e-04 9.76e-03 1.08e-02 0.000 5.2
5 -389.0742089434717741 -5.91e-02 9.17e-05 2.56e-03 6.82e-03 0.000 5.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.0748648625724968 -6.56e-04 3.75e-05 7.83e-04 1.55e-03 5.3
*** Restarting incremental Fock matrix formation ***
7 -389.0749144397997838 -4.96e-05 4.76e-05 1.69e-03 3.48e-04 7.5
8 -389.0749058838361520 8.56e-06 1.77e-05 6.40e-04 1.25e-03 6.3
9 -389.0749194816793874 -1.36e-05 1.97e-05 6.13e-04 3.46e-04 6.5
10 -389.0749182397494792 1.24e-06 5.40e-06 2.46e-04 1.99e-04 6.4
11 -389.0749215314606886 -3.29e-06 6.36e-06 1.83e-04 1.16e-04 6.9
12 -389.0749213394663570 1.92e-07 3.07e-06 9.24e-05 1.72e-04 5.8
13 -389.0749217304162926 -3.91e-07 1.66e-06 5.78e-05 6.70e-06 6.7
14 -389.0749217146218939 1.58e-08 8.40e-07 2.08e-05 8.87e-06 5.0
15 -389.0749218359597421 -1.21e-07 1.02e-06 3.85e-05 5.57e-06 4.7
16 -389.0749218496920889 -1.37e-08 8.65e-07 5.74e-05 1.23e-05 5.9
17 -389.0749217579502215 9.17e-08 1.75e-06 7.82e-05 2.51e-06 5.7
18 -389.0749217847501882 -2.68e-08 8.77e-07 4.15e-05 2.74e-06 6.4
19 -389.0749221432819809 -3.59e-07 2.09e-06 1.04e-04 2.44e-07 5.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.07492210676520 Eh -10587.26688 eV
Components:
Nuclear Repulsion : 486.60999782660673 Eh 13241.33122 eV
Electronic Energy : -875.68491993337193 Eh -23828.59809 eV
One Electron Energy: -1488.11991917943965 Eh -40493.80167 eV
Two Electron Energy: 612.43499924606772 Eh 16665.20357 eV
Virial components:
Potential Energy : -775.88792690805099 Eh -21112.98385 eV
Kinetic Energy : 386.81300480128584 Eh 10525.71698 eV
Virial Ratio : 2.00584757305831
DFT components:
N(Alpha) : 37.000034328477 electrons
N(Beta) : 37.000034328477 electrons
N(Total) : 74.000068656953 electrons
E(X) : -56.447890394730 Eh
E(C) : -2.406603925742 Eh
E(XC) : -58.854494320471 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.5853e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0449e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0861e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5488e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4407e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5460e-07 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.902970 -269.4735
1 2.0000 -9.893394 -269.2129
2 2.0000 -9.893086 -269.2045
3 2.0000 -9.890889 -269.1448
4 2.0000 -9.889306 -269.1017
5 2.0000 -9.888431 -269.0779
6 2.0000 -9.888174 -269.0709
7 2.0000 -9.886931 -269.0371
8 2.0000 -9.884519 -268.9714
9 2.0000 -9.882209 -268.9086
10 2.0000 -0.767904 -20.8957
11 2.0000 -0.728458 -19.8223
12 2.0000 -0.691911 -18.8279
13 2.0000 -0.671065 -18.2606
14 2.0000 -0.640375 -17.4255
15 2.0000 -0.572074 -15.5669
16 2.0000 -0.542626 -14.7656
17 2.0000 -0.515330 -14.0228
18 2.0000 -0.494069 -13.4443
19 2.0000 -0.458129 -12.4663
20 2.0000 -0.443629 -12.0718
21 2.0000 -0.412880 -11.2350
22 2.0000 -0.407108 -11.0780
23 2.0000 -0.389883 -10.6093
24 2.0000 -0.368467 -10.0265
25 2.0000 -0.364996 -9.9320
26 2.0000 -0.351410 -9.5624
27 2.0000 -0.343847 -9.3565
28 2.0000 -0.336314 -9.1516
29 2.0000 -0.324092 -8.8190
30 2.0000 -0.303450 -8.2573
31 2.0000 -0.290037 -7.8923
32 2.0000 -0.289061 -7.8658
33 2.0000 -0.279753 -7.6125
34 2.0000 -0.268720 -7.3122
35 2.0000 -0.219935 -5.9847
36 2.0000 -0.199071 -5.4170
37 0.0000 -0.062970 -1.7135
38 0.0000 -0.030060 -0.8180
39 0.0000 -0.010737 -0.2922
40 0.0000 -0.002915 -0.0793
41 0.0000 0.005488 0.1493
42 0.0000 0.007406 0.2015
43 0.0000 0.011634 0.3166
44 0.0000 0.019147 0.5210
45 0.0000 0.019515 0.5310
46 0.0000 0.035634 0.9696
47 0.0000 0.037166 1.0113
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.192888
1 C : 0.082833
2 C : -0.112866
3 C : -0.087424
4 C : -0.068080
5 C : -0.230447
6 C : -0.227828
7 C : -0.224667
8 C : -0.179428
9 C : -0.085436
10 H : 0.116588
11 H : 0.090017
12 H : 0.059169
13 H : 0.061893
14 H : 0.070487
15 H : 0.104795
16 H : 0.090515
17 H : 0.098240
18 H : 0.135325
19 H : 0.096908
20 H : 0.116824
21 H : 0.111196
22 H : 0.090017
23 H : 0.084257
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.217296 s : 3.217296
pz : 0.916061 p : 2.864952
px : 0.984814
py : 0.964077
dz2 : 0.024012 d : 0.102114
dxz : 0.029973
dyz : 0.019409
dx2y2 : 0.012453
dxy : 0.016267
f0 : 0.001129 f : 0.008050
f+1 : 0.001939
f-1 : 0.001238
f+2 : 0.000809
f-2 : 0.001098
f+3 : 0.000946
f-3 : 0.000891
g0 : 0.000085 g : 0.000477
g+1 : 0.000082
g-1 : 0.000045
g+2 : 0.000028
g-2 : 0.000045
g+3 : 0.000060
g-3 : 0.000071
g+4 : 0.000042
g-4 : 0.000018
1 C s : 3.102410 s : 3.102410
pz : 0.893999 p : 2.642383
px : 0.831311
py : 0.917073
dz2 : 0.028526 d : 0.162918
dxz : 0.033355
dyz : 0.036910
dx2y2 : 0.035501
dxy : 0.028625
f0 : 0.001283 f : 0.008985
f+1 : 0.001599
f-1 : 0.001324
f+2 : 0.001269
f-2 : 0.000853
f+3 : 0.001190
f-3 : 0.001467
g0 : 0.000079 g : 0.000471
g+1 : 0.000061
g-1 : 0.000064
g+2 : 0.000032
g-2 : 0.000035
g+3 : 0.000034
g-3 : 0.000036
g+4 : 0.000067
g-4 : 0.000063
2 C s : 3.192317 s : 3.192317
pz : 0.957728 p : 2.811547
px : 0.909085
py : 0.944734
dz2 : 0.025682 d : 0.100632
dxz : 0.025068
dyz : 0.007834
dx2y2 : 0.018042
dxy : 0.024005
f0 : 0.001392 f : 0.007909
f+1 : 0.001535
f-1 : 0.000507
f+2 : 0.001291
f-2 : 0.000738
f+3 : 0.001234
f-3 : 0.001212
g0 : 0.000064 g : 0.000461
g+1 : 0.000118
g-1 : 0.000011
g+2 : 0.000064
g-2 : 0.000052
g+3 : 0.000052
g-3 : 0.000040
g+4 : 0.000035
g-4 : 0.000025
3 C s : 3.180330 s : 3.180330
pz : 0.963418 p : 2.792740
px : 0.890521
py : 0.938800
dz2 : 0.025003 d : 0.105940
dxz : 0.026567
dyz : 0.007982
dx2y2 : 0.022598
dxy : 0.023789
f0 : 0.001449 f : 0.007921
f+1 : 0.001565
f-1 : 0.000488
f+2 : 0.001314
f-2 : 0.000675
f+3 : 0.001291
f-3 : 0.001139
g0 : 0.000070 g : 0.000492
g+1 : 0.000122
g-1 : 0.000012
g+2 : 0.000066
g-2 : 0.000055
g+3 : 0.000060
g-3 : 0.000047
g+4 : 0.000034
g-4 : 0.000026
4 C s : 3.171992 s : 3.171992
pz : 0.944425 p : 2.778240
px : 0.903356
py : 0.930458
dz2 : 0.029111 d : 0.109400
dxz : 0.025461
dyz : 0.008171
dx2y2 : 0.021249
dxy : 0.025407
f0 : 0.001442 f : 0.007955
f+1 : 0.001572
f-1 : 0.000479
f+2 : 0.001313
f-2 : 0.000697
f+3 : 0.001284
f-3 : 0.001167
g0 : 0.000071 g : 0.000493
g+1 : 0.000119
g-1 : 0.000013
g+2 : 0.000065
g-2 : 0.000054
g+3 : 0.000062
g-3 : 0.000048
g+4 : 0.000037
g-4 : 0.000026
5 C s : 3.230092 s : 3.230092
pz : 0.970339 p : 2.933820
px : 0.990718
py : 0.972763
dz2 : 0.023848 d : 0.060748
dxz : 0.011050
dyz : 0.006108
dx2y2 : 0.011452
dxy : 0.008290
f0 : 0.001039 f : 0.005359
f+1 : 0.001101
f-1 : 0.000388
f+2 : 0.000902
f-2 : 0.000565
f+3 : 0.000750
f-3 : 0.000614
g0 : 0.000073 g : 0.000428
g+1 : 0.000114
g-1 : 0.000013
g+2 : 0.000051
g-2 : 0.000048
g+3 : 0.000056
g-3 : 0.000045
g+4 : 0.000013
g-4 : 0.000017
6 C s : 3.260370 s : 3.260370
pz : 0.982906 p : 2.839312
px : 0.874602
py : 0.981803
dz2 : 0.033535 d : 0.120482
dxz : 0.016639
dyz : 0.012305
dx2y2 : 0.030009
dxy : 0.027995
f0 : 0.001134 f : 0.007225
f+1 : 0.000977
f-1 : 0.000569
f+2 : 0.001008
f-2 : 0.000787
f+3 : 0.001271
f-3 : 0.001479
g0 : 0.000098 g : 0.000439
g+1 : 0.000049
g-1 : 0.000051
g+2 : 0.000019
g-2 : 0.000017
g+3 : 0.000046
g-3 : 0.000025
g+4 : 0.000060
g-4 : 0.000074
7 C s : 3.246285 s : 3.246285
pz : 0.907616 p : 2.854728
px : 0.917000
py : 1.030112
dz2 : 0.023245 d : 0.116115
dxz : 0.031221
dyz : 0.022223
dx2y2 : 0.015809
dxy : 0.023617
f0 : 0.001146 f : 0.007097
f+1 : 0.001688
f-1 : 0.001122
f+2 : 0.000738
f-2 : 0.000619
f+3 : 0.000789
f-3 : 0.000995
g0 : 0.000085 g : 0.000443
g+1 : 0.000070
g-1 : 0.000072
g+2 : 0.000020
g-2 : 0.000005
g+3 : 0.000044
g-3 : 0.000021
g+4 : 0.000061
g-4 : 0.000065
8 C s : 3.233903 s : 3.233903
pz : 0.891526 p : 2.824052
px : 0.954085
py : 0.978441
dz2 : 0.023260 d : 0.114216
dxz : 0.024783
dyz : 0.025764
dx2y2 : 0.027431
dxy : 0.012977
f0 : 0.001012 f : 0.006808
f+1 : 0.001567
f-1 : 0.001487
f+2 : 0.000614
f-2 : 0.000562
f+3 : 0.000671
f-3 : 0.000896
g0 : 0.000086 g : 0.000448
g+1 : 0.000071
g-1 : 0.000070
g+2 : 0.000012
g-2 : 0.000018
g+3 : 0.000017
g-3 : 0.000051
g+4 : 0.000062
g-4 : 0.000062
9 C s : 3.161353 s : 3.161353
pz : 0.969426 p : 2.815624
px : 0.904779
py : 0.941420
dz2 : 0.027635 d : 0.100195
dxz : 0.018717
dyz : 0.008764
dx2y2 : 0.025751
dxy : 0.019328
f0 : 0.000684 f : 0.007788
f+1 : 0.001895
f-1 : 0.000811
f+2 : 0.000884
f-2 : 0.001015
f+3 : 0.001443
f-3 : 0.001057
g0 : 0.000081 g : 0.000475
g+1 : 0.000070
g-1 : 0.000044
g+2 : 0.000024
g-2 : 0.000041
g+3 : 0.000068
g-3 : 0.000072
g+4 : 0.000048
g-4 : 0.000028
10 H s : 0.837320 s : 0.837320
pz : 0.012303 p : 0.042356
px : 0.016594
py : 0.013460
dz2 : 0.000879 d : 0.003707
dxz : 0.000647
dyz : 0.000418
dx2y2 : 0.001130
dxy : 0.000633
f0 : 0.000001 f : 0.000029
f+1 : 0.000005
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000008
f-3 : 0.000003
11 H s : 0.853758 s : 0.853758
pz : 0.017472 p : 0.051736
px : 0.016976
py : 0.017289
dz2 : 0.001282 d : 0.004450
dxz : 0.000418
dyz : 0.000696
dx2y2 : 0.000774
dxy : 0.001280
f0 : 0.000002 f : 0.000039
f+1 : 0.000001
f-1 : 0.000014
f+2 : 0.000003
f-2 : 0.000006
f+3 : 0.000007
f-3 : 0.000006
12 H s : 0.890817 s : 0.890817
pz : 0.015121 p : 0.046094
px : 0.013877
py : 0.017096
dz2 : 0.000894 d : 0.003890
dxz : 0.001245
dyz : 0.001376
dx2y2 : 0.000207
dxy : 0.000167
f0 : 0.000007 f : 0.000031
f+1 : 0.000006
f-1 : 0.000013
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.886195 s : 0.886195
pz : 0.015906 p : 0.047820
px : 0.015444
py : 0.016470
dz2 : 0.000974 d : 0.004062
dxz : 0.001289
dyz : 0.001325
dx2y2 : 0.000243
dxy : 0.000231
f0 : 0.000006 f : 0.000030
f+1 : 0.000006
f-1 : 0.000012
f+2 : 0.000002
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.881426 s : 0.881426
pz : 0.015160 p : 0.044209
px : 0.012250
py : 0.016799
dz2 : 0.000805 d : 0.003850
dxz : 0.001312
dyz : 0.001363
dx2y2 : 0.000203
dxy : 0.000167
f0 : 0.000005 f : 0.000028
f+1 : 0.000006
f-1 : 0.000012
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
15 H s : 0.846969 s : 0.846969
pz : 0.011183 p : 0.044438
px : 0.014239
py : 0.019016
dz2 : 0.000399 d : 0.003769
dxz : 0.001193
dyz : 0.000125
dx2y2 : 0.000821
dxy : 0.001231
f0 : 0.000002 f : 0.000029
f+1 : 0.000004
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000008
f-3 : 0.000008
16 H s : 0.860764 s : 0.860764
pz : 0.014696 p : 0.044903
px : 0.012299
py : 0.017908
dz2 : 0.000850 d : 0.003789
dxz : 0.001314
dyz : 0.001410
dx2y2 : 0.000138
dxy : 0.000077
f0 : 0.000005 f : 0.000029
f+1 : 0.000007
f-1 : 0.000013
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.859443 s : 0.859443
pz : 0.011157 p : 0.038262
px : 0.013720
py : 0.013384
dz2 : 0.000534 d : 0.004020
dxz : 0.001591
dyz : 0.001683
dx2y2 : 0.000141
dxy : 0.000071
f0 : 0.000005 f : 0.000036
f+1 : 0.000013
f-1 : 0.000016
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
18 H s : 0.819898 s : 0.819898
pz : 0.014642 p : 0.040613
px : 0.013920
py : 0.012052
dz2 : 0.000780 d : 0.004128
dxz : 0.000274
dyz : 0.001051
dx2y2 : 0.000890
dxy : 0.001133
f0 : 0.000001 f : 0.000036
f+1 : 0.000002
f-1 : 0.000010
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000010
19 H s : 0.860617 s : 0.860617
pz : 0.012686 p : 0.038395
px : 0.012343
py : 0.013365
dz2 : 0.001009 d : 0.004045
dxz : 0.000440
dyz : 0.000579
dx2y2 : 0.001542
dxy : 0.000474
f0 : 0.000001 f : 0.000036
f+1 : 0.000006
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000006
f-3 : 0.000008
20 H s : 0.839395 s : 0.839395
pz : 0.013773 p : 0.039685
px : 0.014493
py : 0.011419
dz2 : 0.000745 d : 0.004060
dxz : 0.000240
dyz : 0.001024
dx2y2 : 0.000874
dxy : 0.001178
f0 : 0.000001 f : 0.000036
f+1 : 0.000002
f-1 : 0.000011
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000011
21 H s : 0.842948 s : 0.842948
pz : 0.013071 p : 0.041643
px : 0.016151
py : 0.012421
dz2 : 0.000726 d : 0.004176
dxz : 0.000139
dyz : 0.001153
dx2y2 : 0.000451
dxy : 0.001707
f0 : 0.000002 f : 0.000037
f+1 : 0.000001
f-1 : 0.000011
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000014
f-3 : 0.000003
22 H s : 0.865105 s : 0.865105
pz : 0.013320 p : 0.040666
px : 0.012830
py : 0.014516
dz2 : 0.000630 d : 0.004174
dxz : 0.001142
dyz : 0.000248
dx2y2 : 0.001010
dxy : 0.001143
f0 : 0.000002 f : 0.000038
f+1 : 0.000009
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000012
f-3 : 0.000005
23 H s : 0.868661 s : 0.868661
pz : 0.013456 p : 0.043317
px : 0.012794
py : 0.017067
dz2 : 0.000742 d : 0.003736
dxz : 0.001351
dyz : 0.001333
dx2y2 : 0.000127
dxy : 0.000183
f0 : 0.000006 f : 0.000029
f+1 : 0.000008
f-1 : 0.000010
f+2 : 0.000002
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.101977
1 C : -0.051262
2 C : 0.120380
3 C : 0.067985
4 C : 0.045633
5 C : 0.253137
6 C : 0.156867
7 C : 0.147329
8 C : 0.125120
9 C : 0.103595
10 H : -0.081906
11 H : -0.050773
12 H : -0.081197
13 H : -0.081632
14 H : -0.084173
15 H : -0.114085
16 H : -0.111004
17 H : -0.062790
18 H : -0.056162
19 H : -0.067827
20 H : -0.061988
21 H : -0.062905
22 H : -0.065238
23 H : -0.089080
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.597759 s : 2.597759
pz : 0.923589 p : 2.726757
px : 0.962655
py : 0.840513
dz2 : 0.128931 d : 0.522994
dxz : 0.156162
dyz : 0.101031
dx2y2 : 0.056360
dxy : 0.080510
f0 : 0.007190 f : 0.048023
f+1 : 0.014040
f-1 : 0.007770
f+2 : 0.006101
f-2 : 0.004927
f+3 : 0.003070
f-3 : 0.004925
g0 : 0.000365 g : 0.002490
g+1 : 0.000324
g-1 : 0.000276
g+2 : 0.000328
g-2 : 0.000233
g+3 : 0.000130
g-3 : 0.000333
g+4 : 0.000300
g-4 : 0.000202
1 C s : 2.541302 s : 2.541302
pz : 0.920785 p : 2.740000
px : 0.910337
py : 0.908877
dz2 : 0.149267 d : 0.699141
dxz : 0.138597
dyz : 0.140441
dx2y2 : 0.149371
dxy : 0.121466
f0 : 0.009733 f : 0.068728
f+1 : 0.012390
f-1 : 0.009267
f+2 : 0.010260
f-2 : 0.007862
f+3 : 0.008710
f-3 : 0.010507
g0 : 0.000289 g : 0.002091
g+1 : 0.000310
g-1 : 0.000199
g+2 : 0.000167
g-2 : 0.000281
g+3 : 0.000172
g-3 : 0.000181
g+4 : 0.000245
g-4 : 0.000248
2 C s : 2.602645 s : 2.602645
pz : 0.972781 p : 2.702359
px : 0.945033
py : 0.784545
dz2 : 0.147670 d : 0.524286
dxz : 0.139025
dyz : 0.038745
dx2y2 : 0.092579
dxy : 0.106266
f0 : 0.008472 f : 0.047882
f+1 : 0.010507
f-1 : 0.002640
f+2 : 0.008118
f-2 : 0.006090
f+3 : 0.005601
f-3 : 0.006454
g0 : 0.000159 g : 0.002448
g+1 : 0.000445
g-1 : 0.000123
g+2 : 0.000236
g-2 : 0.000188
g+3 : 0.000332
g-3 : 0.000299
g+4 : 0.000391
g-4 : 0.000275
3 C s : 2.602772 s : 2.602772
pz : 0.969226 p : 2.747654
px : 0.968815
py : 0.809613
dz2 : 0.147804 d : 0.529655
dxz : 0.147818
dyz : 0.038958
dx2y2 : 0.097189
dxy : 0.097886
f0 : 0.009087 f : 0.049408
f+1 : 0.011118
f-1 : 0.002778
f+2 : 0.008625
f-2 : 0.006472
f+3 : 0.005317
f-3 : 0.006011
g0 : 0.000181 g : 0.002527
g+1 : 0.000442
g-1 : 0.000123
g+2 : 0.000256
g-2 : 0.000196
g+3 : 0.000341
g-3 : 0.000322
g+4 : 0.000395
g-4 : 0.000269
4 C s : 2.615153 s : 2.615153
pz : 0.972466 p : 2.743636
px : 0.968873
py : 0.802297
dz2 : 0.153057 d : 0.544440
dxz : 0.146622
dyz : 0.038041
dx2y2 : 0.102181
dxy : 0.104539
f0 : 0.008614 f : 0.048615
f+1 : 0.011233
f-1 : 0.002893
f+2 : 0.008353
f-2 : 0.006339
f+3 : 0.005204
f-3 : 0.005980
g0 : 0.000175 g : 0.002524
g+1 : 0.000430
g-1 : 0.000123
g+2 : 0.000254
g-2 : 0.000207
g+3 : 0.000335
g-3 : 0.000307
g+4 : 0.000418
g-4 : 0.000273
5 C s : 2.626476 s : 2.626476
pz : 0.972983 p : 2.754070
px : 0.969076
py : 0.812011
dz2 : 0.134293 d : 0.334032
dxz : 0.075363
dyz : 0.031328
dx2y2 : 0.054812
dxy : 0.038236
f0 : 0.006049 f : 0.030568
f+1 : 0.007521
f-1 : 0.001934
f+2 : 0.005181
f-2 : 0.005165
f+3 : 0.002155
f-3 : 0.002563
g0 : 0.000131 g : 0.001718
g+1 : 0.000354
g-1 : 0.000139
g+2 : 0.000135
g-2 : 0.000157
g+3 : 0.000234
g-3 : 0.000230
g+4 : 0.000180
g-4 : 0.000157
6 C s : 2.537683 s : 2.537683
pz : 0.924465 p : 2.704320
px : 0.881044
py : 0.898812
dz2 : 0.139916 d : 0.547947
dxz : 0.084787
dyz : 0.054960
dx2y2 : 0.139713
dxy : 0.128569
f0 : 0.006726 f : 0.051805
f+1 : 0.006884
f-1 : 0.003868
f+2 : 0.008154
f-2 : 0.007505
f+3 : 0.008567
f-3 : 0.010101
g0 : 0.000181 g : 0.001378
g+1 : 0.000068
g-1 : 0.000034
g+2 : 0.000141
g-2 : 0.000180
g+3 : 0.000178
g-3 : 0.000173
g+4 : 0.000141
g-4 : 0.000282
7 C s : 2.539674 s : 2.539674
pz : 0.886415 p : 2.711559
px : 0.893663
py : 0.931481
dz2 : 0.122189 d : 0.547937
dxz : 0.132629
dyz : 0.102189
dx2y2 : 0.081648
dxy : 0.109282
f0 : 0.008246 f : 0.052116
f+1 : 0.011688
f-1 : 0.007609
f+2 : 0.006449
f-2 : 0.005770
f+3 : 0.006052
f-3 : 0.006301
g0 : 0.000185 g : 0.001385
g+1 : 0.000282
g-1 : 0.000264
g+2 : 0.000147
g-2 : 0.000041
g+3 : 0.000123
g-3 : 0.000088
g+4 : 0.000105
g-4 : 0.000150
8 C s : 2.541943 s : 2.541943
pz : 0.890728 p : 2.730402
px : 0.915293
py : 0.924381
dz2 : 0.131506 d : 0.548209
dxz : 0.118379
dyz : 0.115464
dx2y2 : 0.114068
dxy : 0.068793
f0 : 0.007279 f : 0.052876
f+1 : 0.011289
f-1 : 0.010095
f+2 : 0.006618
f-2 : 0.006274
f+3 : 0.004612
f-3 : 0.006710
g0 : 0.000176 g : 0.001450
g+1 : 0.000282
g-1 : 0.000287
g+2 : 0.000043
g-2 : 0.000176
g+3 : 0.000172
g-3 : 0.000120
g+4 : 0.000093
g-4 : 0.000101
9 C s : 2.604847 s : 2.604847
pz : 0.947575 p : 2.719586
px : 0.948182
py : 0.823829
dz2 : 0.138173 d : 0.521658
dxz : 0.116528
dyz : 0.047379
dx2y2 : 0.116271
dxy : 0.103307
f0 : 0.003798 f : 0.047840
f+1 : 0.013798
f-1 : 0.004475
f+2 : 0.007765
f-2 : 0.005936
f+3 : 0.005718
f-3 : 0.006351
g0 : 0.000251 g : 0.002474
g+1 : 0.000170
g-1 : 0.000130
g+2 : 0.000244
g-2 : 0.000315
g+3 : 0.000245
g-3 : 0.000399
g+4 : 0.000419
g-4 : 0.000300
10 H s : 0.788089 s : 0.788089
pz : 0.068986 p : 0.232308
px : 0.083162
py : 0.080160
dz2 : 0.012976 d : 0.059870
dxz : 0.011091
dyz : 0.008968
dx2y2 : 0.015058
dxy : 0.011778
f0 : 0.000105 f : 0.001639
f+1 : 0.000312
f-1 : 0.000219
f+2 : 0.000261
f-2 : 0.000251
f+3 : 0.000290
f-3 : 0.000202
11 H s : 0.750973 s : 0.750973
pz : 0.075494 p : 0.234122
px : 0.060569
py : 0.098058
dz2 : 0.015327 d : 0.064012
dxz : 0.005251
dyz : 0.014205
dx2y2 : 0.012852
dxy : 0.016377
f0 : 0.000123 f : 0.001667
f+1 : 0.000017
f-1 : 0.000501
f+2 : 0.000247
f-2 : 0.000252
f+3 : 0.000271
f-3 : 0.000255
12 H s : 0.789573 s : 0.789573
pz : 0.111042 p : 0.230329
px : 0.056941
py : 0.062346
dz2 : 0.018946 d : 0.059668
dxz : 0.019283
dyz : 0.017792
dx2y2 : 0.002125
dxy : 0.001523
f0 : 0.000487 f : 0.001626
f+1 : 0.000456
f-1 : 0.000456
f+2 : 0.000122
f-2 : 0.000096
f+3 : 0.000005
f-3 : 0.000003
13 H s : 0.782231 s : 0.782231
pz : 0.112398 p : 0.237500
px : 0.062765
py : 0.062337
dz2 : 0.018946 d : 0.060276
dxz : 0.019604
dyz : 0.017834
dx2y2 : 0.002182
dxy : 0.001711
f0 : 0.000489 f : 0.001624
f+1 : 0.000461
f-1 : 0.000450
f+2 : 0.000122
f-2 : 0.000095
f+3 : 0.000005
f-3 : 0.000003
14 H s : 0.795130 s : 0.795130
pz : 0.112640 p : 0.228325
px : 0.056502
py : 0.059183
dz2 : 0.018421 d : 0.059111
dxz : 0.019916
dyz : 0.017450
dx2y2 : 0.001947
dxy : 0.001377
f0 : 0.000483 f : 0.001607
f+1 : 0.000470
f-1 : 0.000441
f+2 : 0.000119
f-2 : 0.000088
f+3 : 0.000004
f-3 : 0.000003
15 H s : 0.815083 s : 0.815083
pz : 0.062279 p : 0.239408
px : 0.105553
py : 0.071576
dz2 : 0.007192 d : 0.057993
dxz : 0.017926
dyz : 0.002134
dx2y2 : 0.013825
dxy : 0.016916
f0 : 0.000149 f : 0.001601
f+1 : 0.000313
f-1 : 0.000041
f+2 : 0.000255
f-2 : 0.000124
f+3 : 0.000362
f-3 : 0.000356
16 H s : 0.812176 s : 0.812176
pz : 0.110347 p : 0.239068
px : 0.062273
py : 0.066449
dz2 : 0.018096 d : 0.058169
dxz : 0.019107
dyz : 0.018336
dx2y2 : 0.001530
dxy : 0.001100
f0 : 0.000480 f : 0.001591
f+1 : 0.000467
f-1 : 0.000485
f+2 : 0.000090
f-2 : 0.000066
f+3 : 0.000003
f-3 : 0.000001
17 H s : 0.773445 s : 0.773445
pz : 0.109093 p : 0.226424
px : 0.056468
py : 0.060863
dz2 : 0.016943 d : 0.061271
dxz : 0.021064
dyz : 0.022353
dx2y2 : 0.000686
dxy : 0.000225
f0 : 0.000431 f : 0.001651
f+1 : 0.000562
f-1 : 0.000611
f+2 : 0.000035
f-2 : 0.000011
f+3 : 0.000001
f-3 : 0.000000
18 H s : 0.762556 s : 0.762556
pz : 0.066894 p : 0.229553
px : 0.061987
py : 0.100672
dz2 : 0.010766 d : 0.062397
dxz : 0.003322
dyz : 0.015461
dx2y2 : 0.015963
dxy : 0.016886
f0 : 0.000097 f : 0.001656
f+1 : 0.000062
f-1 : 0.000411
f+2 : 0.000207
f-2 : 0.000161
f+3 : 0.000298
f-3 : 0.000422
19 H s : 0.776663 s : 0.776663
pz : 0.066830 p : 0.228129
px : 0.075881
py : 0.085418
dz2 : 0.012373 d : 0.061382
dxz : 0.008596
dyz : 0.010164
dx2y2 : 0.019302
dxy : 0.010947
f0 : 0.000091 f : 0.001653
f+1 : 0.000224
f-1 : 0.000288
f+2 : 0.000188
f-2 : 0.000254
f+3 : 0.000252
f-3 : 0.000354
20 H s : 0.768470 s : 0.768470
pz : 0.062350 p : 0.229980
px : 0.062274
py : 0.105357
dz2 : 0.009548 d : 0.061888
dxz : 0.003051
dyz : 0.016570
dx2y2 : 0.014764
dxy : 0.017956
f0 : 0.000105 f : 0.001650
f+1 : 0.000057
f-1 : 0.000386
f+2 : 0.000222
f-2 : 0.000174
f+3 : 0.000304
f-3 : 0.000402
21 H s : 0.766342 s : 0.766342
pz : 0.061456 p : 0.233318
px : 0.063376
py : 0.108486
dz2 : 0.009130 d : 0.061617
dxz : 0.001404
dyz : 0.018082
dx2y2 : 0.011490
dxy : 0.021512
f0 : 0.000107 f : 0.001627
f+1 : 0.000019
f-1 : 0.000406
f+2 : 0.000287
f-2 : 0.000095
f+3 : 0.000490
f-3 : 0.000223
22 H s : 0.770988 s : 0.770988
pz : 0.060886 p : 0.230735
px : 0.100126
py : 0.069724
dz2 : 0.008347 d : 0.061866
dxz : 0.016576
dyz : 0.003212
dx2y2 : 0.017021
dxy : 0.016710
f0 : 0.000123 f : 0.001649
f+1 : 0.000333
f-1 : 0.000066
f+2 : 0.000214
f-2 : 0.000161
f+3 : 0.000485
f-3 : 0.000267
23 H s : 0.798249 s : 0.798249
pz : 0.109818 p : 0.230275
px : 0.055652
py : 0.064805
dz2 : 0.017811 d : 0.058932
dxz : 0.019737
dyz : 0.018250
dx2y2 : 0.001420
dxy : 0.001715
f0 : 0.000466 f : 0.001624
f+1 : 0.000491
f-1 : 0.000466
f+2 : 0.000091
f-2 : 0.000103
f+3 : 0.000003
f-3 : 0.000004
*****************************
* 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 6.1929 6.0000 -0.1929 3.9576 3.9576 -0.0000
1 C 5.9172 6.0000 0.0828 3.7797 3.7797 -0.0000
2 C 6.1129 6.0000 -0.1129 3.9480 3.9480 -0.0000
3 C 6.0874 6.0000 -0.0874 3.9641 3.9641 -0.0000
4 C 6.0681 6.0000 -0.0681 3.9567 3.9567 -0.0000
5 C 6.2304 6.0000 -0.2304 3.9116 3.9116 0.0000
6 C 6.2278 6.0000 -0.2278 3.8166 3.8166 -0.0000
7 C 6.2247 6.0000 -0.2247 3.8853 3.8853 0.0000
8 C 6.1794 6.0000 -0.1794 3.9202 3.9202 -0.0000
9 C 6.0854 6.0000 -0.0854 3.9201 3.9201 -0.0000
10 H 0.8834 1.0000 0.1166 1.0096 1.0096 -0.0000
11 H 0.9100 1.0000 0.0900 1.0381 1.0381 -0.0000
12 H 0.9408 1.0000 0.0592 1.0525 1.0525 -0.0000
13 H 0.9381 1.0000 0.0619 1.0541 1.0541 -0.0000
14 H 0.9295 1.0000 0.0705 1.0465 1.0465 0.0000
15 H 0.8952 1.0000 0.1048 1.0242 1.0242 0.0000
16 H 0.9095 1.0000 0.0905 1.0409 1.0409 0.0000
17 H 0.9018 1.0000 0.0982 1.0087 1.0087 -0.0000
18 H 0.8647 1.0000 0.1353 1.0126 1.0126 0.0000
19 H 0.9031 1.0000 0.0969 1.0056 1.0056 -0.0000
20 H 0.8832 1.0000 0.1168 1.0126 1.0126 0.0000
21 H 0.8888 1.0000 0.1112 0.9983 0.9983 -0.0000
22 H 0.9100 1.0000 0.0900 1.0120 1.0120 -0.0000
23 H 0.9157 1.0000 0.0843 1.0289 1.0289 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9804 B( 0-C , 9-C ) : 1.8550 B( 0-C , 10-H ) : 0.9789
B( 1-C , 2-C ) : 0.9720 B( 1-C , 6-C ) : 0.8710 B( 1-C , 11-H ) : 0.9597
B( 2-C , 3-C ) : 1.7310 B( 2-C , 5-C ) : 0.1153 B( 2-C , 12-H ) : 1.0031
B( 3-C , 4-C ) : 1.1285 B( 3-C , 13-H ) : 0.9983 B( 4-C , 5-C ) : 1.7492
B( 4-C , 14-H ) : 0.9937 B( 5-C , 15-H ) : 0.9858 B( 5-C , 16-H ) : 0.9960
B( 6-C , 7-C ) : 0.9340 B( 6-C , 17-H ) : 0.9824 B( 6-C , 18-H ) : 0.9798
B( 7-C , 8-C ) : 0.9495 B( 7-C , 19-H ) : 0.9817 B( 7-C , 20-H ) : 0.9777
B( 8-C , 9-C ) : 0.9938 B( 8-C , 21-H ) : 0.9618 B( 8-C , 22-H ) : 0.9722
B( 9-C , 23-H ) : 0.9860
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 12 sec
Total time .... 132.592 sec
Sum of individual times .... 127.789 sec ( 96.4%)
SCF preparation .... 1.133 sec ( 0.9%)
Fock matrix formation .... 110.671 sec ( 83.5%)
Startup .... 0.417 sec ( 0.4% of F)
Split-RI-J .... 90.582 sec ( 81.8% of F)
XC integration .... 23.028 sec ( 20.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.745 sec ( 11.9% of XC)
Density eval. .... 7.874 sec ( 34.2% of XC)
XC-Functional eval. .... 0.099 sec ( 0.4% of XC)
XC-Potential eval. .... 9.023 sec ( 39.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.454 sec ( 1.1%)
Total Energy calculation .... 0.806 sec ( 0.6%)
Population analysis .... 0.344 sec ( 0.3%)
Orbital Transformation .... 2.043 sec ( 1.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 5.634 sec ( 4.2%)
SOSCF solution .... 5.702 sec ( 4.3%)
Finished LeanSCF after 132.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 206.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 14 nuclei)
Geometric perturbations ... NO ( 24 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.2001, -0.2850, 0.0467)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 6.4 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 5.5 sec)
Property integrals calculated in 12.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 215.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.074922106765
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.200095 -0.284951 0.046730
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... YES ( 33 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 33
Total number of triplet perturbations ... 77
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 33
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.0725e-17 ( 2.7 sec 33/ 33 done)
CP-SCF equations solved in 2.7 sec
Response densities calculated in 1.7 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 77
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 7.3793e-01 ( 36.6 sec 0/ 77 done)
ITERATION 1: ||err||_max = 9.4130e-02 ( 38.3 sec 0/ 77 done)
ITERATION 2: ||err||_max = 2.9619e-02 ( 40.0 sec 0/ 77 done)
ITERATION 3: ||err||_max = 4.2068e-03 ( 37.3 sec 4/ 77 done)
ITERATION 4: ||err||_max = 8.5323e-04 ( 38.8 sec 53/ 77 done)
ITERATION 5: ||err||_max = 1.7808e-04 ( 13.2 sec 76/ 77 done)
ITERATION 6: ||err||_max = 2.7107e-05 ( 0.6 sec 77/ 77 done)
CP-SCF equations solved in 204.9 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2665.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.200095 -0.284951 0.046730
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, 60 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -389.0749221067652002 Eh
Basis : AO
X Y Z
Electronic contribution: -2.192181154 -1.484647606 0.444549810
Nuclear contribution : 2.602557597 1.500197328 -0.607799114
-----------------------------------------
Total Dipole Moment : 0.410376443 0.015549723 -0.163249304
-----------------------------------------
Magnitude (a.u.) : 0.441928676
Magnitude (Debye) : 1.123293424
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.106116 0.020196 0.018529
Rotational constants in MHz : 3181.284276 605.449195 555.497698
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.407267 0.168853 0.030384
x,y,z [Debye]: 1.035191 0.429189 0.077230
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 60
----
Number of nuclear pairs to calculate DSO terms: 60
Number of nuclear pairs to calculate PSO terms: 60
Number of nuclear pairs to calculate FC terms: 60
Number of nuclear pairs to calculate SD terms: 60
Number of nuclear pairs to calculate SD/FC terms: 60
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.8 sec)
Processing PSO nuclear pairs ... done ( 3.5 sec)
Processing SD/FC nuclear pairs ... done ( 7.0 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6605
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0136 0.2951 -1.1566
-1.1385 -3.0872 3.5171
-3.0129 -2.4765 3.3980
Paramagnetic contribution to J (Hz):
1.7226 -0.3032 0.9531
1.1748 2.7304 -3.4830
2.7982 2.4837 -2.6960
Fermi-contact contribution to J (Hz):
2.0000 0.0000 0.0000
0.0000 2.0000 0.0000
0.0000 0.0000 2.0000
Spin-dipolar contribution to J (Hz):
-0.0342 0.0750 0.0916
-0.0138 0.0575 0.0729
-0.0680 -0.0753 0.1046
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2516 0.0229 -0.6965
0.0229 0.0719 -0.0994
-0.6965 -0.0994 -0.3236
Total spin-spin coupling tensor J (Hz):
1.9265 0.0898 -0.8084
0.0453 1.7726 0.0076
-0.9791 -0.1675 2.4830
Diagonalized JT*J matrix:
J[10,11](DSO) -2.033 -2.897 3.226 iso= -0.568
J[10,11](PSO) 1.904 2.553 -2.700 iso= 0.586
J[10,11](FC) 2.000 2.000 2.000 iso= 2.000
J[10,11](SD) 0.027 0.055 0.046 iso= 0.043
J[10,11](SD/FC) -0.629 0.054 0.575 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 1.269 1.765 3.148 iso= 2.061
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8846 -0.9974 1.6877
0.2640 -2.0236 -0.2656
0.3411 -2.1681 1.1720
Paramagnetic contribution to J (Hz):
2.7652 0.9565 -1.5844
-0.2881 1.9291 0.2225
-0.1982 2.0558 -1.0542
Fermi-contact contribution to J (Hz):
-0.4538 0.0000 0.0000
0.0000 -0.4538 0.0000
0.0000 0.0000 -0.4538
Spin-dipolar contribution to J (Hz):
-0.0393 0.0098 0.0140
0.0533 0.0025 0.0270
-0.0220 -0.0056 -0.0477
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0365 0.0114 -0.1302
0.0114 0.1168 0.1802
-0.1302 0.1802 -0.1533
Total spin-spin coupling tensor J (Hz):
-0.5759 -0.0198 -0.0129
0.0407 -0.4290 0.1641
-0.0094 0.0623 -0.5370
Diagonalized JT*J matrix:
J[10,12](DSO) -2.303 -3.007 1.574 iso= -1.245
J[10,12](PSO) 2.192 2.838 -1.389 iso= 1.213
J[10,12](FC) -0.454 -0.454 -0.454 iso= -0.454
J[10,12](SD) -0.001 -0.026 -0.057 iso= -0.028
J[10,12](SD/FC) 0.208 0.079 -0.286 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) -0.358 -0.570 -0.613 iso= -0.514
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3794
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0657 -2.0923 1.6161
0.0575 4.6891 -1.2593
-1.6697 1.8501 1.1629
Paramagnetic contribution to J (Hz):
-0.8556 1.4580 -1.4938
-0.6866 -4.4775 1.1359
1.7374 -1.9538 -1.5806
Fermi-contact contribution to J (Hz):
-0.2853 0.0000 0.0000
0.0000 -0.2853 0.0000
0.0000 0.0000 -0.2853
Spin-dipolar contribution to J (Hz):
0.0027 -0.0164 -0.1187
-0.0936 0.0855 0.0377
0.0899 -0.0994 -0.0265
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3661 -0.4127 -0.0157
-0.4127 0.6990 -0.0257
-0.0157 -0.0257 -0.3329
Total spin-spin coupling tensor J (Hz):
-0.4386 -1.0634 -0.0120
-1.1354 0.7108 -0.1114
0.1419 -0.2288 -1.0625
Diagonalized JT*J matrix:
J[10,13](DSO) 1.319 1.243 4.356 iso= 2.306
J[10,13](PSO) -1.701 -1.586 -3.627 iso= -2.305
J[10,13](FC) -0.285 -0.285 -0.285 iso= -0.285
J[10,13](SD) 0.012 -0.049 0.099 iso= 0.021
J[10,13](SD/FC) -0.234 -0.443 0.677 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.889 -1.121 1.220 iso= -0.263
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9103
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8800 -1.0698 1.2481
0.0815 -0.7654 -0.3148
0.8739 -0.9724 -0.1266
Paramagnetic contribution to J (Hz):
0.9154 1.0236 -1.1871
-0.1254 0.7365 0.2833
-0.7997 0.9403 0.1281
Fermi-contact contribution to J (Hz):
0.1442 0.0000 0.0000
0.0000 0.1442 0.0000
0.0000 0.0000 0.1442
Spin-dipolar contribution to J (Hz):
-0.0031 0.0053 -0.0097
0.0072 0.0027 0.0012
0.0128 -0.0017 -0.0035
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0614 0.0505 -0.0089
0.0505 0.0077 0.0030
-0.0089 0.0030 0.0533
Total spin-spin coupling tensor J (Hz):
0.1150 0.0096 0.0425
0.0139 0.1257 -0.0273
0.0781 -0.0308 0.1955
Diagonalized JT*J matrix:
J[10,14](DSO) -1.441 -1.193 0.862 iso= -0.591
J[10,14](PSO) 1.418 1.140 -0.778 iso= 0.593
J[10,14](FC) 0.144 0.144 0.144 iso= 0.144
J[10,14](SD) -0.007 0.007 -0.003 iso= -0.001
J[10,14](SD/FC) -0.041 0.035 0.006 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.072 0.133 0.231 iso= 0.145
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7007
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1910 -0.8049 0.6874
-0.0856 0.8939 -0.3232
-0.8940 0.7548 0.0199
Paramagnetic contribution to J (Hz):
-0.1231 0.7275 -0.7072
0.0057 -0.8984 0.3367
0.8856 -0.7463 -0.0800
Fermi-contact contribution to J (Hz):
0.0127 0.0000 0.0000
0.0000 0.0127 0.0000
0.0000 0.0000 0.0127
Spin-dipolar contribution to J (Hz):
0.0205 -0.0059 0.0038
-0.0161 0.0032 -0.0135
-0.0055 0.0053 0.0338
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0204 -0.0347 0.0065
-0.0347 0.0144 -0.0013
0.0065 -0.0013 0.0064
Total spin-spin coupling tensor J (Hz):
0.0807 -0.1179 -0.0096
-0.1306 0.0259 -0.0013
-0.0074 0.0125 -0.0071
Diagonalized JT*J matrix:
J[10,16](DSO) -0.009 0.251 0.862 iso= 0.368
J[10,16](PSO) -0.052 -0.306 -0.744 iso= -0.367
J[10,16](FC) 0.013 0.013 0.013 iso= 0.013
J[10,16](SD) 0.034 -0.002 0.025 iso= 0.019
J[10,16](SD/FC) 0.006 -0.030 0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,16](Total) -0.008 -0.073 0.180 iso= 0.033
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3874
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9870 0.3340 -0.5839
0.5473 -2.0852 -0.9582
-1.6933 -2.1101 0.0044
Paramagnetic contribution to J (Hz):
2.9021 -0.3029 0.5034
-0.5085 2.0570 0.8465
1.6003 1.9850 0.1139
Fermi-contact contribution to J (Hz):
1.6387 0.0000 0.0000
0.0000 1.6387 0.0000
0.0000 0.0000 1.6387
Spin-dipolar contribution to J (Hz):
0.0066 -0.0027 0.0177
-0.0104 -0.0001 0.0238
-0.0153 0.0003 -0.0137
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0826 -0.1740 0.0760
-0.1740 0.0843 0.1842
0.0760 0.1842 -0.1670
Total spin-spin coupling tensor J (Hz):
1.6430 -0.1456 0.0131
-0.1455 1.6946 0.0962
-0.0323 0.0594 1.5763
Diagonalized JT*J matrix:
J[10,17](DSO) 0.173 -2.321 -2.920 iso= -1.689
J[10,17](PSO) -0.027 2.270 2.830 iso= 1.691
J[10,17](FC) 1.639 1.639 1.639 iso= 1.639
J[10,17](SD) -0.015 -0.004 0.012 iso= -0.002
J[10,17](SD/FC) -0.276 0.002 0.274 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,17](Total) 1.494 1.586 1.834 iso= 1.638
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8295
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7092 0.1313 -0.3120
1.8563 0.5598 -2.8756
-0.9544 -0.9048 -1.5176
Paramagnetic contribution to J (Hz):
2.5973 -0.0754 0.2708
-1.7699 -0.4933 2.7182
0.8614 0.7271 1.4947
Fermi-contact contribution to J (Hz):
-0.4489 0.0000 0.0000
0.0000 -0.4489 0.0000
0.0000 0.0000 -0.4489
Spin-dipolar contribution to J (Hz):
-0.0187 -0.0207 -0.0016
-0.0118 -0.0243 0.0068
-0.0343 0.0281 -0.0419
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1702 -0.0255 0.1139
-0.0255 -0.1726 0.0996
0.1139 0.0996 0.0024
Total spin-spin coupling tensor J (Hz):
-0.4093 0.0097 0.0710
0.0490 -0.5793 -0.0511
-0.0134 -0.0500 -0.5112
Diagonalized JT*J matrix:
J[10,18](DSO) -2.660 0.809 -1.816 iso= -1.222
J[10,18](PSO) 2.542 -0.649 1.706 iso= 1.200
J[10,18](FC) -0.449 -0.449 -0.449 iso= -0.449
J[10,18](SD) -0.028 -0.051 -0.005 iso= -0.028
J[10,18](SD/FC) 0.194 -0.145 -0.049 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,18](Total) -0.400 -0.486 -0.614 iso= -0.500
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1028
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1667 1.4306 -1.9168
-0.7912 -2.2750 0.6510
-1.8032 -1.1362 -0.7060
Paramagnetic contribution to J (Hz):
0.1940 -1.3660 1.7943
0.8187 2.1838 -0.6666
1.6681 1.0825 0.6652
Fermi-contact contribution to J (Hz):
0.1248 0.0000 0.0000
0.0000 0.1248 0.0000
0.0000 0.0000 0.1248
Spin-dipolar contribution to J (Hz):
-0.0139 -0.0079 -0.0343
-0.0214 -0.0035 -0.0011
0.0437 0.0034 -0.0302
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0790 -0.0217 0.0855
-0.0217 0.0483 0.0200
0.0855 0.0200 0.0306
Total spin-spin coupling tensor J (Hz):
0.0592 0.0351 -0.0713
-0.0156 0.0784 0.0032
-0.0059 -0.0303 0.0844
Diagonalized JT*J matrix:
J[10,20](DSO) -1.806 -1.613 0.271 iso= -1.049
J[10,20](PSO) 1.719 1.530 -0.206 iso= 1.014
J[10,20](FC) 0.125 0.125 0.125 iso= 0.125
J[10,20](SD) -0.018 0.001 -0.030 iso= -0.016
J[10,20](SD/FC) 0.016 0.030 -0.046 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,20](Total) 0.035 0.072 0.115 iso= 0.074
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0986
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1445 1.3422 -0.9707
2.7128 -0.3267 -1.0453
0.4202 0.4585 -2.9404
Paramagnetic contribution to J (Hz):
1.1909 -1.1911 0.9315
-2.5879 0.3303 1.0148
-0.3932 -0.4276 2.8355
Fermi-contact contribution to J (Hz):
-3.3775 0.0000 0.0000
0.0000 -3.3775 0.0000
0.0000 0.0000 -3.3775
Spin-dipolar contribution to J (Hz):
0.0289 0.0095 0.0011
0.0225 0.0208 -0.0226
0.0398 -0.0356 0.0327
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0469 -0.2582 0.7517
-0.2582 -0.4420 0.2595
0.7517 0.2595 0.4891
Total spin-spin coupling tensor J (Hz):
-3.3491 -0.0976 0.7136
-0.1108 -3.7952 0.2063
0.8184 0.2547 -2.9606
Diagonalized JT*J matrix:
J[10,21](DSO) -2.392 -2.512 0.492 iso= -1.471
J[10,21](PSO) 2.349 2.405 -0.397 iso= 1.452
J[10,21](FC) -3.378 -3.378 -3.378 iso= -3.378
J[10,21](SD) 0.049 -0.010 0.044 iso= 0.027
J[10,21](SD/FC) 1.017 -0.147 -0.870 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,21](Total) -2.355 -3.641 -4.109 iso= -3.368
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1992
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7010 2.1127 -1.3456
0.1489 -2.3200 -0.1365
0.3422 0.2924 -2.8436
Paramagnetic contribution to J (Hz):
-0.5444 -2.0279 1.3023
-0.0396 2.2456 0.1266
-0.3544 -0.2670 2.7356
Fermi-contact contribution to J (Hz):
-1.6150 0.0000 0.0000
0.0000 -1.6150 0.0000
0.0000 0.0000 -1.6150
Spin-dipolar contribution to J (Hz):
0.0085 0.0111 -0.0079
0.0164 -0.0121 0.0006
-0.0359 -0.0057 0.0381
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1211 -0.2173 0.4068
-0.2173 -0.1358 0.1619
0.4068 0.1619 0.2570
Total spin-spin coupling tensor J (Hz):
-1.5709 -0.1214 0.3555
-0.0915 -1.8372 0.1526
0.3586 0.1815 -1.4279
Diagonalized JT*J matrix:
J[10,22](DSO) -1.856 -2.044 -0.563 iso= -1.488
J[10,22](PSO) 1.833 1.979 0.625 iso= 1.479
J[10,22](FC) -1.615 -1.615 -1.615 iso= -1.615
J[10,22](SD) 0.007 -0.001 0.029 iso= 0.012
J[10,22](SD/FC) 0.502 0.016 -0.518 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,22](Total) -1.129 -1.666 -2.041 iso= -1.612
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4269
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2316 2.2413 -0.6886
0.1355 -0.9265 -0.0888
5.6698 3.5188 -1.7389
Paramagnetic contribution to J (Hz):
-1.8048 -2.0158 1.6147
0.2115 0.4499 0.6832
-5.1567 -3.1752 1.0458
Fermi-contact contribution to J (Hz):
10.8047 0.0000 0.0000
0.0000 10.8047 0.0000
0.0000 0.0000 10.8047
Spin-dipolar contribution to J (Hz):
0.0989 0.2339 -0.2724
-0.0043 -0.1099 -0.2053
0.4608 0.1727 0.0216
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2239 -0.0859 -0.2128
-0.0859 0.1117 -0.0720
-0.2128 -0.0720 0.1118
Total spin-spin coupling tensor J (Hz):
11.1066 0.3735 0.4408
0.2569 10.3298 0.3171
0.7611 0.4442 10.2451
Diagonalized JT*J matrix:
J[10,23](DSO) -3.454 -1.085 4.106 iso= -0.145
J[10,23](PSO) 2.266 0.597 -3.172 iso= -0.103
J[10,23](FC) 10.805 10.805 10.805 iso= 10.805
J[10,23](SD) -0.002 -0.175 0.188 iso= 0.004
J[10,23](SD/FC) 0.219 0.124 -0.344 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) 9.833 10.265 11.583 iso= 10.561
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4399
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.7270 -4.2842 -1.1018
-0.7670 0.5700 0.2470
3.7017 -4.0954 -1.5189
Paramagnetic contribution to J (Hz):
-1.2393 3.6982 1.4109
0.2424 -0.6816 -0.4796
-3.3598 3.9123 1.2144
Fermi-contact contribution to J (Hz):
6.2751 0.0000 0.0000
0.0000 6.2751 0.0000
0.0000 0.0000 6.2751
Spin-dipolar contribution to J (Hz):
0.2092 -0.0995 0.0229
-0.1281 0.1271 0.1633
0.0664 -0.0049 0.1803
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3437 -0.0972 0.4183
-0.0972 0.0440 -0.5818
0.4183 -0.5818 0.2991
Total spin-spin coupling tensor J (Hz):
6.6284 -0.7827 0.7503
-0.7499 6.3345 -0.6511
0.8266 -0.7698 6.4501
Diagonalized JT*J matrix:
J[11,12](DSO) -2.219 -1.154 4.152 iso= 0.259
J[11,12](PSO) 1.775 0.875 -3.357 iso= -0.235
J[11,12](FC) 6.275 6.275 6.275 iso= 6.275
J[11,12](SD) 0.177 0.102 0.237 iso= 0.172
J[11,12](SD/FC) -0.336 -0.349 0.685 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 5.672 5.749 7.992 iso= 6.471
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6700
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1492 -1.7123 -1.4643
-0.5411 -1.1291 0.9381
-2.1626 2.7186 -0.3292
Paramagnetic contribution to J (Hz):
2.1426 1.5934 1.2494
0.4431 1.0678 -0.7779
1.9854 -2.6017 0.3615
Fermi-contact contribution to J (Hz):
-1.5888 0.0000 0.0000
0.0000 -1.5888 0.0000
0.0000 0.0000 -1.5888
Spin-dipolar contribution to J (Hz):
-0.0433 -0.0060 0.0238
0.0615 -0.0180 -0.0274
0.0033 0.0002 -0.0285
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1521 -0.1151 -0.0941
-0.1151 0.1428 0.1483
-0.0941 0.1483 -0.2945
Total spin-spin coupling tensor J (Hz):
-1.4866 -0.2400 -0.2852
-0.1516 -1.5253 0.2811
-0.2679 0.2654 -1.8795
Diagonalized JT*J matrix:
J[11,13](DSO) 1.541 -2.719 -2.430 iso= -1.202
J[11,13](PSO) -1.282 2.573 2.281 iso= 1.191
J[11,13](FC) -1.589 -1.589 -1.589 iso= -1.589
J[11,13](SD) -0.069 -0.002 -0.019 iso= -0.030
J[11,13](SD/FC) 0.286 0.035 -0.320 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) -1.113 -1.702 -2.077 iso= -1.630
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6701
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2509 -1.7381 -0.8180
-0.2677 -0.4608 0.2211
1.0384 -0.6991 -1.2664
Paramagnetic contribution to J (Hz):
-0.1386 1.6653 0.8234
0.1794 0.4336 -0.2285
-1.0293 0.6888 1.2058
Fermi-contact contribution to J (Hz):
0.3262 0.0000 0.0000
0.0000 0.3262 0.0000
0.0000 0.0000 0.3262
Spin-dipolar contribution to J (Hz):
0.0238 0.0024 -0.0077
-0.0108 0.0096 0.0088
-0.0020 -0.0082 0.0093
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0861 0.0347 0.0362
0.0347 0.0754 -0.0221
0.0362 -0.0221 0.0106
Total spin-spin coupling tensor J (Hz):
0.3762 -0.0358 0.0339
-0.0644 0.3839 -0.0207
0.0433 -0.0405 0.2855
Diagonalized JT*J matrix:
J[11,14](DSO) -1.186 -1.152 0.861 iso= -0.492
J[11,14](PSO) 1.138 1.109 -0.747 iso= 0.500
J[11,14](FC) 0.326 0.326 0.326 iso= 0.326
J[11,14](SD) 0.013 0.011 0.018 iso= 0.014
J[11,14](SD/FC) -0.022 0.036 -0.014 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 0.270 0.331 0.445 iso= 0.349
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4294
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2783 1.3143 0.4060
0.1282 3.2877 0.5369
-1.1398 -6.5676 -0.9899
Paramagnetic contribution to J (Hz):
0.9367 -0.9812 -0.5393
0.1922 -2.7590 -0.9847
0.9411 6.0190 0.8628
Fermi-contact contribution to J (Hz):
5.2808 0.0000 0.0000
0.0000 5.2808 0.0000
0.0000 0.0000 5.2808
Spin-dipolar contribution to J (Hz):
0.0311 0.0182 -0.1056
0.1097 0.1948 0.0037
0.0241 -0.0231 0.1672
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3089 -0.0740 -0.0140
-0.0740 0.2869 -0.4356
-0.0140 -0.4356 0.0217
Total spin-spin coupling tensor J (Hz):
4.6615 0.2772 -0.2529
0.3561 6.2912 -0.8797
-0.1885 -1.0073 5.3426
Diagonalized JT*J matrix:
J[11,17](DSO) -1.397 -2.486 4.902 iso= 0.340
J[11,17](PSO) 0.971 2.090 -4.020 iso= -0.320
J[11,17](FC) 5.281 5.281 5.281 iso= 5.281
J[11,17](SD) 0.012 0.164 0.216 iso= 0.131
J[11,17](SD/FC) -0.274 -0.285 0.558 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) 4.594 4.764 6.938 iso= 5.432
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0679
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3775 -0.0589 0.3078
0.4948 2.9131 2.2759
0.1818 0.7790 -4.6116
Paramagnetic contribution to J (Hz):
5.0618 0.2549 -0.2793
-0.3210 -2.3044 -2.2003
-0.1704 -0.6948 4.2936
Fermi-contact contribution to J (Hz):
11.3738 0.0000 0.0000
0.0000 11.3738 0.0000
0.0000 0.0000 11.3738
Spin-dipolar contribution to J (Hz):
0.0593 -0.0247 0.0149
-0.0352 -0.0156 0.0049
-0.0050 0.0164 0.0439
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0870 -0.6246 0.1161
-0.6246 -0.0975 0.5271
0.1161 0.5271 0.1844
Total spin-spin coupling tensor J (Hz):
11.0304 -0.4534 0.1595
-0.4860 11.8694 0.6076
0.1225 0.6278 11.2841
Diagonalized JT*J matrix:
J[11,18](DSO) -3.951 -4.946 1.821 iso= -2.359
J[11,18](PSO) 3.929 4.613 -1.491 iso= 2.350
J[11,18](FC) 11.374 11.374 11.374 iso= 11.374
J[11,18](SD) 0.006 0.059 0.022 iso= 0.029
J[11,18](SD/FC) -0.800 0.180 0.620 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) 10.559 11.280 12.345 iso= 11.395
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8330
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9309 3.0331 0.9691
1.3297 -0.0873 0.7222
-0.8218 -0.9305 -2.7200
Paramagnetic contribution to J (Hz):
1.0213 -2.8371 -0.9762
-1.0932 0.1161 -0.7427
0.8275 0.9356 2.5617
Fermi-contact contribution to J (Hz):
-0.5714 0.0000 0.0000
0.0000 -0.5714 0.0000
0.0000 0.0000 -0.5714
Spin-dipolar contribution to J (Hz):
-0.0181 -0.0137 0.0096
0.0084 -0.0149 0.0069
-0.0230 -0.0029 0.0173
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0231 -0.1093 -0.0020
-0.1093 -0.1118 -0.0927
-0.0020 -0.0927 0.1349
Total spin-spin coupling tensor J (Hz):
-0.5221 0.0731 0.0005
0.1356 -0.6692 -0.1062
-0.0192 -0.0904 -0.5775
Diagonalized JT*J matrix:
J[11,19](DSO) 0.687 -2.321 -2.104 iso= -1.246
J[11,19](PSO) -0.489 2.217 1.971 iso= 1.233
J[11,19](FC) -0.571 -0.571 -0.571 iso= -0.571
J[11,19](SD) -0.009 -0.002 -0.004 iso= -0.005
J[11,19](SD/FC) -0.059 0.113 -0.053 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) -0.442 -0.564 -0.762 iso= -0.590
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6539
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2749 3.8147 1.7264
-1.6265 0.3565 -0.1391
-0.8781 -0.8916 0.7885
Paramagnetic contribution to J (Hz):
-2.7517 -3.4934 -1.6832
1.8596 -0.5965 0.1565
0.8569 0.8824 -1.1104
Fermi-contact contribution to J (Hz):
-0.3110 0.0000 0.0000
0.0000 -0.3110 0.0000
0.0000 0.0000 -0.3110
Spin-dipolar contribution to J (Hz):
0.0624 -0.0450 -0.0242
0.0706 0.0274 0.0189
0.0191 0.0306 0.0060
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5346 0.2626 0.0763
0.2626 -0.3166 -0.0748
0.0763 -0.0748 -0.2180
Total spin-spin coupling tensor J (Hz):
0.8093 0.5388 0.0953
0.5663 -0.8401 -0.0385
0.0742 -0.0534 -0.8450
Diagonalized JT*J matrix:
J[11,20](DSO) 1.087 3.577 -0.244 iso= 1.473
J[11,20](PSO) -1.394 -3.001 -0.063 iso= -1.486
J[11,20](FC) -0.311 -0.311 -0.311 iso= -0.311
J[11,20](SD) -0.008 0.067 0.037 iso= 0.032
J[11,20](SD/FC) -0.178 0.577 -0.399 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) -0.803 0.909 -0.981 iso= -0.292
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3770
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3386 1.4040 1.0251
1.1387 -0.3329 1.7709
0.6512 1.5611 -1.6598
Paramagnetic contribution to J (Hz):
2.3329 -1.2884 -0.9343
-1.0376 0.3445 -1.6703
-0.5521 -1.4615 1.6272
Fermi-contact contribution to J (Hz):
6.0932 0.0000 0.0000
0.0000 6.0932 0.0000
0.0000 0.0000 6.0932
Spin-dipolar contribution to J (Hz):
-0.0014 -0.0242 0.0028
-0.0195 -0.0140 0.0073
-0.0051 -0.0050 -0.0266
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0411 -0.1168 -0.0495
-0.1168 0.0288 -0.0358
-0.0495 -0.0358 -0.0699
Total spin-spin coupling tensor J (Hz):
6.1271 -0.0254 0.0441
-0.0352 6.1197 0.0721
0.0445 0.0587 5.9640
Diagonalized JT*J matrix:
J[11,21](DSO) -2.746 0.691 -2.276 iso= -1.444
J[11,21](PSO) 2.634 -0.506 2.177 iso= 1.435
J[11,21](FC) 6.093 6.093 6.093 iso= 6.093
J[11,21](SD) -0.028 -0.027 0.013 iso= -0.014
J[11,21](SD/FC) -0.026 -0.121 0.148 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) 5.927 6.129 6.155 iso= 6.070
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2843
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2422 2.2228 2.0378
-0.2319 -1.4816 0.1170
0.7091 1.1734 -0.8969
Paramagnetic contribution to J (Hz):
0.3099 -2.1589 -1.9246
0.3142 1.4059 -0.0553
-0.6023 -1.1306 0.8662
Fermi-contact contribution to J (Hz):
3.0373 0.0000 0.0000
0.0000 3.0373 0.0000
0.0000 0.0000 3.0373
Spin-dipolar contribution to J (Hz):
-0.0196 -0.0017 0.0087
-0.0244 0.0005 0.0028
-0.0091 0.0050 -0.0202
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0687 -0.0576 0.0386
-0.0576 0.0762 -0.0313
0.0386 -0.0313 -0.0074
Total spin-spin coupling tensor J (Hz):
3.0166 0.0045 0.1605
0.0004 3.0383 0.0331
0.1363 0.0165 2.9791
Diagonalized JT*J matrix:
J[11,22](DSO) -1.940 -1.824 1.143 iso= -0.874
J[11,22](PSO) 1.844 1.725 -0.987 iso= 0.861
J[11,22](FC) 3.037 3.037 3.037 iso= 3.037
J[11,22](SD) -0.022 0.004 -0.022 iso= -0.013
J[11,22](SD/FC) -0.074 0.095 -0.021 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) 2.847 3.037 3.150 iso= 3.011
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0481
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5597 0.8085 1.1500
-0.2240 -2.5494 -0.1600
0.8733 2.3686 0.8623
Paramagnetic contribution to J (Hz):
2.4964 -0.7732 -1.0861
0.2559 2.4671 0.1544
-0.7287 -2.2888 -0.7641
Fermi-contact contribution to J (Hz):
-2.9481 0.0000 0.0000
0.0000 -2.9481 0.0000
0.0000 0.0000 -2.9481
Spin-dipolar contribution to J (Hz):
0.0542 0.0392 -0.0141
0.0092 0.0012 -0.0055
0.0081 0.0043 0.0535
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6537 0.4607 -0.0959
0.4607 0.0648 0.0254
-0.0959 0.0254 -0.7185
Total spin-spin coupling tensor J (Hz):
-2.3035 0.5352 -0.0462
0.5018 -2.9643 0.0142
0.0567 0.1094 -3.5149
Diagonalized JT*J matrix:
J[11,23](DSO) -2.208 -2.499 0.460 iso= -1.416
J[11,23](PSO) 2.176 2.393 -0.370 iso= 1.400
J[11,23](FC) -2.948 -2.948 -2.948 iso= -2.948
J[11,23](SD) 0.062 -0.004 0.051 iso= 0.036
J[11,23](SD/FC) 0.899 -0.181 -0.718 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -2.019 -3.239 -3.525 iso= -2.928
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0998
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.1896 0.3275 -0.1456
0.3767 -4.7082 1.1720
0.1717 1.0857 2.4246
Paramagnetic contribution to J (Hz):
5.7126 -0.3489 -0.3535
-0.3823 4.4465 -1.0157
-0.5935 -0.9658 -2.7368
Fermi-contact contribution to J (Hz):
16.1782 0.0000 0.0000
0.0000 16.1782 0.0000
0.0000 0.0000 16.1782
Spin-dipolar contribution to J (Hz):
0.3661 -0.1346 -0.0329
-0.1239 0.0013 0.0421
0.0292 0.0265 0.2047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6085 0.4629 0.9362
0.4629 0.2534 -0.3098
0.9362 -0.3098 0.3548
Total spin-spin coupling tensor J (Hz):
15.4588 0.3069 0.4042
0.3335 16.1713 -0.1113
0.5436 -0.1634 16.4255
Diagonalized JT*J matrix:
J[12,13](DSO) -4.855 -4.790 1.171 iso= -2.824
J[12,13](PSO) 4.753 4.502 -1.832 iso= 2.474
J[12,13](FC) 16.178 16.178 16.178 iso= 16.178
J[12,13](SD) 0.389 -0.044 0.227 iso= 0.191
J[12,13](SD/FC) -1.318 0.443 0.875 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 15.147 16.290 16.619 iso= 16.018
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4545
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9121 -0.9698 -3.9269
-0.0607 1.9699 0.8861
1.8844 -0.8307 0.0644
Paramagnetic contribution to J (Hz):
-2.2977 0.6295 3.6378
-0.2906 -2.2380 -0.8062
-2.2492 0.9329 -0.4850
Fermi-contact contribution to J (Hz):
-0.6344 0.0000 0.0000
0.0000 -0.6344 0.0000
0.0000 0.0000 -0.6344
Spin-dipolar contribution to J (Hz):
0.0340 0.0068 0.1287
-0.0350 -0.0113 -0.0324
-0.1359 0.0490 0.0308
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5875 -0.2639 -0.3710
-0.2639 -0.0555 0.0517
-0.3710 0.0517 -0.5325
Total spin-spin coupling tensor J (Hz):
0.6015 -0.5974 -0.5315
-0.6502 -0.9693 0.0992
-0.8717 0.2029 -1.5567
Diagonalized JT*J matrix:
J[12,14](DSO) 3.255 1.805 -0.113 iso= 1.649
J[12,14](PSO) -2.497 -2.189 -0.334 iso= -1.674
J[12,14](FC) -0.634 -0.634 -0.634 iso= -0.634
J[12,14](SD) 0.041 -0.016 0.028 iso= 0.018
J[12,14](SD/FC) 0.715 -0.139 -0.576 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.880 -1.175 -1.630 iso= -0.641
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7649
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3010 -0.6401 -2.0817
-0.3097 -1.0484 0.6897
0.0076 0.0575 -0.9020
Paramagnetic contribution to J (Hz):
0.3902 0.5868 2.0300
0.2566 1.0113 -0.6600
-0.0685 -0.0242 0.9372
Fermi-contact contribution to J (Hz):
0.7662 0.0000 0.0000
0.0000 0.7662 0.0000
0.0000 0.0000 0.7662
Spin-dipolar contribution to J (Hz):
-0.0883 -0.0095 -0.2384
0.0560 0.0006 0.0614
0.2199 -0.0860 -0.0979
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0191 0.0753 0.2703
0.0753 0.0636 -0.1148
0.2703 -0.1148 -0.0440
Total spin-spin coupling tensor J (Hz):
0.7479 0.0125 -0.0199
0.0782 0.7932 -0.0237
0.4293 -0.1674 0.6594
Diagonalized JT*J matrix:
J[12,15](DSO) 0.299 -1.261 -1.289 iso= -0.750
J[12,15](PSO) -0.187 1.204 1.321 iso= 0.780
J[12,15](FC) 0.766 0.766 0.766 iso= 0.766
J[12,15](SD) -0.093 0.007 -0.099 iso= -0.062
J[12,15](SD/FC) -0.311 0.104 0.207 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.475 0.819 0.907 iso= 0.733
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6804
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0334 -0.1575 -1.2474
-0.1066 -1.6541 0.7238
-0.9490 0.6391 0.3732
Paramagnetic contribution to J (Hz):
2.0562 0.1211 1.1965
0.0702 1.6026 -0.6819
0.8978 -0.5965 -0.2715
Fermi-contact contribution to J (Hz):
0.7591 0.0000 0.0000
0.0000 0.7591 0.0000
0.0000 0.0000 0.7591
Spin-dipolar contribution to J (Hz):
0.2031 -0.0601 0.0288
-0.0661 0.0189 0.0197
-0.0128 0.0433 0.2358
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4817 0.2216 0.2731
0.2216 0.0398 -0.0389
0.2731 -0.0389 0.4423
Total spin-spin coupling tensor J (Hz):
0.5032 0.1251 0.2509
0.1191 0.7664 0.0227
0.2090 0.0471 1.5389
Diagonalized JT*J matrix:
J[12,16](DSO) -1.430 -1.810 -0.075 iso= -1.105
J[12,16](PSO) 1.489 1.741 0.157 iso= 1.129
J[12,16](FC) 0.759 0.759 0.759 iso= 0.759
J[12,16](SD) 0.224 -0.005 0.239 iso= 0.153
J[12,16](SD/FC) -0.624 0.114 0.511 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) 0.418 0.798 1.592 iso= 0.936
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7554
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.6879 0.4271 2.1377
1.0658 1.2299 0.8778
-3.2783 -0.7280 -0.5831
Paramagnetic contribution to J (Hz):
-2.1973 -0.1732 -2.2205
-0.8177 -1.4532 -0.8952
3.1572 0.7114 0.2824
Fermi-contact contribution to J (Hz):
-0.1440 0.0000 0.0000
0.0000 -0.1440 0.0000
0.0000 0.0000 -0.1440
Spin-dipolar contribution to J (Hz):
0.0827 0.0782 -0.0733
0.0024 -0.0208 0.0000
0.0646 0.0138 0.0606
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2260 0.0792 -0.0394
0.0792 0.0215 0.0399
-0.0394 0.0399 -0.2474
Total spin-spin coupling tensor J (Hz):
0.6553 0.4113 -0.1955
0.3297 -0.3667 0.0225
-0.0960 0.0370 -0.6316
Diagonalized JT*J matrix:
J[12,17](DSO) 0.910 -0.242 2.667 iso= 1.112
J[12,17](PSO) -1.200 0.047 -2.215 iso= -1.123
J[12,17](FC) -0.144 -0.144 -0.144 iso= -0.144
J[12,17](SD) -0.018 0.054 0.086 iso= 0.041
J[12,17](SD/FC) -0.002 -0.162 0.164 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.453 -0.447 0.557 iso= -0.114
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1469
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4278 0.3638 2.1648
3.3197 0.2921 2.8170
0.7883 0.4083 -0.5269
Paramagnetic contribution to J (Hz):
0.6029 -0.0808 -1.9896
-3.0290 -0.3467 -2.6998
-0.6445 -0.3253 0.3998
Fermi-contact contribution to J (Hz):
-0.1597 0.0000 0.0000
0.0000 -0.1597 0.0000
0.0000 0.0000 -0.1597
Spin-dipolar contribution to J (Hz):
-0.0286 0.0146 0.0612
0.0226 -0.0076 0.0098
-0.0102 -0.0398 0.0340
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2310 -0.1261 0.0215
-0.1261 0.0302 0.1184
0.0215 0.1184 0.2009
Total spin-spin coupling tensor J (Hz):
-0.2442 0.1713 0.2578
0.1871 -0.1916 0.2454
0.1550 0.1615 -0.0518
Diagonalized JT*J matrix:
J[12,18](DSO) 2.794 -1.505 -1.952 iso= -0.221
J[12,18](PSO) -2.411 1.322 1.745 iso= 0.219
J[12,18](FC) -0.160 -0.160 -0.160 iso= -0.160
J[12,18](SD) 0.007 0.040 -0.049 iso= -0.001
J[12,18](SD/FC) -0.114 0.085 0.029 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) 0.116 -0.217 -0.386 iso= -0.163
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8059 0.0938 1.7248
-1.1822 -1.1180 -0.4354
-0.5074 -0.0023 -1.3266
Paramagnetic contribution to J (Hz):
-0.6659 -0.1128 -1.6887
1.1675 1.0405 0.4317
0.5515 -0.0067 1.2637
Fermi-contact contribution to J (Hz):
-0.0138 0.0000 0.0000
0.0000 -0.0138 0.0000
0.0000 0.0000 -0.0138
Spin-dipolar contribution to J (Hz):
0.0201 -0.0038 0.0097
-0.0031 0.0035 0.0010
-0.0118 -0.0038 0.0154
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0508 -0.0437 0.0195
-0.0437 0.0302 -0.0184
0.0195 -0.0184 0.0206
Total spin-spin coupling tensor J (Hz):
0.0956 -0.0665 0.0653
-0.0615 -0.0575 -0.0212
0.0519 -0.0313 -0.0407
Diagonalized JT*J matrix:
J[12,20](DSO) -1.402 -1.250 1.014 iso= -0.546
J[12,20](PSO) 1.346 1.190 -0.897 iso= 0.546
J[12,20](FC) -0.014 -0.014 -0.014 iso= -0.014
J[12,20](SD) 0.017 0.003 0.019 iso= 0.013
J[12,20](SD/FC) -0.009 -0.010 0.018 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) -0.061 -0.081 0.140 iso= -0.001
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1415
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.4227 0.2368 3.8024
0.2100 -4.6822 -0.4174
3.5581 -0.3579 -0.0493
Paramagnetic contribution to J (Hz):
3.4609 -0.2806 -3.4892
-0.2508 4.4150 0.3426
-3.2284 0.2783 -0.0856
Fermi-contact contribution to J (Hz):
11.7013 0.0000 0.0000
0.0000 11.7013 0.0000
0.0000 0.0000 11.7013
Spin-dipolar contribution to J (Hz):
-0.0851 0.0242 -0.0665
0.0262 0.0227 0.0063
-0.0586 0.0027 -0.0638
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6674 0.2983 -0.2399
0.2983 0.3426 0.0612
-0.2399 0.0612 0.3248
Total spin-spin coupling tensor J (Hz):
10.9870 0.2787 0.0068
0.2838 11.7993 -0.0073
0.0312 -0.0157 11.8274
Diagonalized JT*J matrix:
J[13,14](DSO) -3.833 0.216 -4.538 iso= -2.718
J[13,14](PSO) 3.852 -0.332 4.271 iso= 2.597
J[13,14](FC) 11.701 11.701 11.701 iso= 11.701
J[13,14](SD) -0.087 -0.069 0.029 iso= -0.042
J[13,14](SD/FC) -0.735 0.311 0.424 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 10.899 11.827 11.888 iso= 11.538
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8221
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4570 -0.5672 2.3068
-0.8662 -2.4037 -0.7221
0.4468 -0.1497 -2.6682
Paramagnetic contribution to J (Hz):
-0.3329 0.4883 -2.3054
0.7859 2.2930 0.7100
-0.4639 0.1426 2.4604
Fermi-contact contribution to J (Hz):
-0.6939 0.0000 0.0000
0.0000 -0.6939 0.0000
0.0000 0.0000 -0.6939
Spin-dipolar contribution to J (Hz):
-0.0137 0.0122 0.0550
-0.0058 -0.0047 -0.0164
-0.0538 0.0164 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3340 0.1582 -0.1870
0.1582 0.2288 0.0288
-0.1870 0.0288 0.1048
Total spin-spin coupling tensor J (Hz):
-0.9177 0.0915 -0.1305
0.0721 -0.5805 0.0004
-0.2579 0.0382 -0.8026
Diagonalized JT*J matrix:
J[13,15](DSO) -2.559 -3.003 0.947 iso= -1.538
J[13,15](PSO) 2.425 2.909 -0.913 iso= 1.474
J[13,15](FC) -0.694 -0.694 -0.694 iso= -0.694
J[13,15](SD) -0.004 -0.009 -0.011 iso= -0.008
J[13,15](SD/FC) 0.274 0.128 -0.402 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -0.558 -0.669 -1.074 iso= -0.767
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5390
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7033 -0.0643 1.9692
-0.9490 1.6423 -0.8645
-3.4992 0.8165 -0.1734
Paramagnetic contribution to J (Hz):
-2.1414 -0.2762 -2.3230
0.6250 -1.8846 0.9667
3.2520 -0.7495 -0.2382
Fermi-contact contribution to J (Hz):
-0.6221 0.0000 0.0000
0.0000 -0.6221 0.0000
0.0000 0.0000 -0.6221
Spin-dipolar contribution to J (Hz):
0.0362 -0.0314 -0.1143
0.0048 -0.0040 0.0430
0.1157 -0.0246 0.0489
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4768 -0.2254 -0.3300
-0.2254 -0.0149 0.0375
-0.3300 0.0375 -0.4623
Total spin-spin coupling tensor J (Hz):
0.4527 -0.5974 -0.7980
-0.5447 -0.8835 0.1827
-0.4615 0.0799 -1.4471
Diagonalized JT*J matrix:
J[13,16](DSO) 2.979 1.486 -0.293 iso= 1.391
J[13,16](PSO) -2.263 -1.845 -0.156 iso= -1.421
J[13,16](FC) -0.622 -0.622 -0.622 iso= -0.622
J[13,16](SD) 0.040 -0.009 0.050 iso= 0.027
J[13,16](SD/FC) 0.599 -0.089 -0.511 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 0.733 -1.079 -1.532 iso= -0.626
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4712
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7568 -0.1689 -1.4615
0.3726 -1.7913 -0.4224
-1.6425 0.2100 0.6392
Paramagnetic contribution to J (Hz):
1.7766 0.1853 1.3467
-0.3632 1.7076 0.4224
1.5241 -0.2238 -0.5697
Fermi-contact contribution to J (Hz):
0.0730 0.0000 0.0000
0.0000 0.0730 0.0000
0.0000 0.0000 0.0730
Spin-dipolar contribution to J (Hz):
-0.0202 -0.0360 0.0442
0.0069 -0.0032 -0.0138
-0.0104 -0.0037 -0.0001
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1653 0.0051 0.0505
0.0051 0.0348 -0.0142
0.0505 -0.0142 0.1306
Total spin-spin coupling tensor J (Hz):
-0.0926 -0.0145 -0.0202
0.0214 0.0208 -0.0280
-0.0784 -0.0316 0.2730
Diagonalized JT*J matrix:
J[13,17](DSO) -1.793 -2.404 1.288 iso= -0.970
J[13,17](PSO) 1.711 2.362 -1.159 iso= 0.972
J[13,17](FC) 0.073 0.073 0.073 iso= 0.073
J[13,17](SD) 0.000 -0.014 -0.010 iso= -0.008
J[13,17](SD/FC) 0.023 -0.103 0.080 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.014 -0.085 0.273 iso= 0.067
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4839
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0912 -0.0823 -1.8915
1.9157 0.4876 -2.1761
-0.1987 0.1176 1.1438
Paramagnetic contribution to J (Hz):
0.0092 0.1596 1.7059
-1.7963 -0.5986 2.0913
0.0091 -0.2220 -1.1424
Fermi-contact contribution to J (Hz):
0.1097 0.0000 0.0000
0.0000 0.1097 0.0000
0.0000 0.0000 0.1097
Spin-dipolar contribution to J (Hz):
0.0466 0.0158 -0.0415
0.0054 0.0206 0.0054
-0.0101 0.0178 -0.0028
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0941 0.0888 -0.0446
0.0888 0.0594 -0.0940
-0.0446 -0.0940 0.0347
Total spin-spin coupling tensor J (Hz):
0.1625 0.1818 -0.2718
0.2135 0.0786 -0.1733
-0.2444 -0.1805 0.1431
Diagonalized JT*J matrix:
J[13,18](DSO) -0.359 -0.449 2.530 iso= 0.574
J[13,18](PSO) 0.208 0.315 -2.254 iso= -0.577
J[13,18](FC) 0.110 0.110 0.110 iso= 0.110
J[13,18](SD) 0.027 -0.005 0.042 iso= 0.021
J[13,18](SD/FC) -0.052 -0.078 0.130 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -0.066 -0.107 0.557 iso= 0.128
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6862
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7461 -0.1452 -1.0425
1.4875 0.0736 -0.4008
0.5444 0.0073 -0.2367
Paramagnetic contribution to J (Hz):
-0.6430 0.1843 1.0381
-1.4533 -0.1320 0.3958
-0.5492 -0.0156 0.1696
Fermi-contact contribution to J (Hz):
-0.0398 0.0000 0.0000
0.0000 -0.0398 0.0000
0.0000 0.0000 -0.0398
Spin-dipolar contribution to J (Hz):
-0.0024 0.0020 -0.0076
0.0005 -0.0070 0.0084
0.0039 0.0100 0.0058
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1138 0.1436 -0.0262
0.1436 0.0716 -0.0313
-0.0262 -0.0313 0.0422
Total spin-spin coupling tensor J (Hz):
-0.0528 0.1847 -0.0382
0.1784 -0.0336 -0.0279
-0.0271 -0.0295 -0.0590
Diagonalized JT*J matrix:
J[13,21](DSO) -0.311 1.171 -0.277 iso= 0.194
J[13,21](PSO) 0.246 -1.111 0.259 iso= -0.202
J[13,21](FC) -0.040 -0.040 -0.040 iso= -0.040
J[13,21](SD) 0.008 -0.005 -0.007 iso= -0.001
J[13,21](SD/FC) 0.029 0.131 -0.160 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) -0.068 0.146 -0.224 iso= -0.048
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0047
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8338 -0.4296 -0.8480
-0.3892 0.2439 0.1660
2.0874 -0.6081 -0.3349
Paramagnetic contribution to J (Hz):
-0.6876 0.3831 0.9349
0.3272 -0.3182 -0.2072
-2.0008 0.5780 0.2811
Fermi-contact contribution to J (Hz):
0.0426 0.0000 0.0000
0.0000 0.0426 0.0000
0.0000 0.0000 0.0426
Spin-dipolar contribution to J (Hz):
-0.0199 -0.0269 0.0071
0.0503 0.0153 0.0173
-0.0047 0.0013 -0.0152
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0538 -0.0428 0.0704
-0.0428 -0.0350 -0.0095
0.0704 -0.0095 -0.0187
Total spin-spin coupling tensor J (Hz):
0.2226 -0.1162 0.1645
-0.0545 -0.0514 -0.0335
0.1524 -0.0383 -0.0452
Diagonalized JT*J matrix:
J[13,23](DSO) 0.030 -0.582 1.295 iso= 0.248
J[13,23](PSO) -0.119 0.503 -1.109 iso= -0.242
J[13,23](FC) 0.043 0.043 0.043 iso= 0.043
J[13,23](SD) 0.021 -0.017 -0.023 iso= -0.007
J[13,23](SD/FC) -0.044 -0.063 0.108 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) -0.069 -0.118 0.313 iso= 0.042
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4679
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6150 -1.3979 -6.6590
-0.3093 -1.1302 2.3163
0.0335 0.2524 -0.0052
Paramagnetic contribution to J (Hz):
0.3823 1.2063 5.9495
0.0322 0.7802 -2.0381
-1.2672 0.1890 -0.1084
Fermi-contact contribution to J (Hz):
10.6314 0.0000 0.0000
0.0000 10.6314 0.0000
0.0000 0.0000 10.6314
Spin-dipolar contribution to J (Hz):
0.0660 -0.1377 -0.4442
-0.0135 -0.1145 0.1744
0.3208 -0.0600 0.0914
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0250 0.0842 0.2751
0.0842 0.0995 -0.1262
0.2751 -0.1262 -0.1245
Total spin-spin coupling tensor J (Hz):
10.4897 -0.2451 -0.8786
-0.2065 10.2664 0.3263
-0.6378 0.2551 10.4848
Diagonalized JT*J matrix:
J[14,15](DSO) -3.650 -1.606 3.506 iso= -0.583
J[14,15](PSO) 2.497 1.125 -2.568 iso= 0.351
J[14,15](FC) 10.631 10.631 10.631 iso= 10.631
J[14,15](SD) 0.018 -0.147 0.171 iso= 0.014
J[14,15](SD/FC) 0.227 0.146 -0.374 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 9.724 10.150 11.367 iso= 10.414
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1151
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0120 0.1857 -0.4778
0.3088 -5.0066 1.2541
0.2759 1.0310 1.7183
Paramagnetic contribution to J (Hz):
5.5555 -0.2267 -0.0719
-0.3330 4.7408 -1.0828
-0.7171 -0.8920 -2.0041
Fermi-contact contribution to J (Hz):
17.8597 0.0000 0.0000
0.0000 17.8597 0.0000
0.0000 0.0000 17.8597
Spin-dipolar contribution to J (Hz):
0.3734 -0.1227 0.0404
-0.1339 0.0001 0.0241
-0.0371 0.0485 0.1782
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6679 0.4765 0.8428
0.4765 0.2422 -0.2572
0.8428 -0.2572 0.4256
Total spin-spin coupling tensor J (Hz):
17.1087 0.3129 0.3335
0.3185 17.8363 -0.0618
0.3645 -0.0696 18.1777
Diagonalized JT*J matrix:
J[14,16](DSO) -5.269 -5.119 1.087 iso= -3.100
J[14,16](PSO) 5.128 4.818 -1.653 iso= 2.764
J[14,16](FC) 17.860 17.860 17.860 iso= 17.860
J[14,16](SD) 0.402 -0.045 0.195 iso= 0.184
J[14,16](SD/FC) -1.225 0.431 0.794 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 16.895 17.944 18.284 iso= 17.708
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9555
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7008 -0.0616 0.8423
0.2972 -0.2022 0.0408
-1.4921 0.0889 -0.5437
Paramagnetic contribution to J (Hz):
-0.5923 0.0710 -0.8711
-0.3001 0.1497 -0.0356
1.4665 -0.0848 0.4940
Fermi-contact contribution to J (Hz):
-0.0183 0.0000 0.0000
0.0000 -0.0183 0.0000
0.0000 0.0000 -0.0183
Spin-dipolar contribution to J (Hz):
0.0059 0.0084 -0.0042
-0.0077 -0.0020 0.0091
0.0009 -0.0023 0.0059
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0133 -0.0020 0.0034
-0.0020 0.0078 0.0071
0.0034 0.0071 -0.0211
Total spin-spin coupling tensor J (Hz):
0.1095 0.0158 -0.0296
-0.0126 -0.0650 0.0213
-0.0212 0.0090 -0.0832
Diagonalized JT*J matrix:
J[14,17](DSO) -0.182 -0.552 0.690 iso= -0.015
J[14,17](PSO) 0.140 0.514 -0.602 iso= 0.017
J[14,17](FC) -0.018 -0.018 -0.018 iso= -0.018
J[14,17](SD) 0.002 0.002 0.006 iso= 0.003
J[14,17](SD/FC) 0.009 -0.011 0.002 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -0.050 -0.066 0.077 iso= -0.013
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7381
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5077 0.0002 1.1630
1.5345 -0.3062 0.4318
0.0806 0.0372 -0.4286
Paramagnetic contribution to J (Hz):
-0.3906 0.0332 -1.1401
-1.5030 0.2447 -0.4281
-0.0651 -0.0331 0.3769
Fermi-contact contribution to J (Hz):
-0.0206 0.0000 0.0000
0.0000 -0.0206 0.0000
0.0000 0.0000 -0.0206
Spin-dipolar contribution to J (Hz):
-0.0021 0.0051 0.0076
-0.0080 -0.0117 -0.0018
-0.0020 -0.0029 0.0059
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0107 0.0131 0.0436
0.0131 -0.0037 0.0132
0.0436 0.0132 0.0144
Total spin-spin coupling tensor J (Hz):
0.0837 0.0516 0.0740
0.0366 -0.0975 0.0151
0.0571 0.0144 -0.0520
Diagonalized JT*J matrix:
J[14,18](DSO) -0.687 -0.684 1.144 iso= -0.076
J[14,18](PSO) 0.669 0.646 -1.084 iso= 0.077
J[14,18](FC) -0.021 -0.021 -0.021 iso= -0.021
J[14,18](SD) 0.001 -0.005 -0.004 iso= -0.003
J[14,18](SD/FC) -0.033 -0.010 0.042 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.071 -0.074 0.079 iso= -0.022
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8799
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0209 -0.9574 3.1467
0.4757 -6.9088 -0.0883
11.9880 -2.8217 -1.3033
Paramagnetic contribution to J (Hz):
3.0885 0.3671 -2.4063
-0.8606 5.8284 0.2653
-9.9827 2.6071 2.5760
Fermi-contact contribution to J (Hz):
2.8374 0.0000 0.0000
0.0000 2.8374 0.0000
0.0000 0.0000 2.8374
Spin-dipolar contribution to J (Hz):
0.5968 -0.4208 -1.1391
-0.0790 -0.0597 0.4857
0.9673 -0.1661 0.6551
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3441 1.5463 0.1240
1.5463 2.9683 -0.8854
0.1240 -0.8854 -1.6240
Total spin-spin coupling tensor J (Hz):
3.1577 0.5353 -0.2747
1.0825 4.6656 -0.2227
3.0965 -1.2661 3.1411
Diagonalized JT*J matrix:
J[15,16](DSO) -8.435 -6.696 4.898 iso= -3.411
J[15,16](PSO) 8.524 5.485 -2.516 iso= 3.831
J[15,16](FC) 2.837 2.837 2.837 iso= 2.837
J[15,16](SD) 0.794 -0.160 0.558 iso= 0.397
J[15,16](SD/FC) -2.120 3.567 -1.447 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 1.601 5.033 4.331 iso= 3.655
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7808
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.5030 -0.8437 -3.8531
-0.1994 -2.6347 12.5820
-0.2110 2.2731 3.3478
Paramagnetic contribution to J (Hz):
4.3305 0.2928 3.3853
-0.2872 2.9722 -10.7223
0.0371 -1.1286 -1.6138
Fermi-contact contribution to J (Hz):
-13.4015 0.0000 0.0000
0.0000 -13.4015 0.0000
0.0000 0.0000 -13.4015
Spin-dipolar contribution to J (Hz):
-0.1251 -0.4165 -0.0774
-0.3203 0.6791 0.3714
0.2848 -0.5049 0.7323
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.3145 2.2019 -0.6857
2.2019 -1.5457 0.5213
-0.6857 0.5213 -1.7684
Total spin-spin coupling tensor J (Hz):
-11.3846 1.2345 -1.2308
1.3951 -13.9305 2.7525
-0.5748 1.1610 -12.7035
Diagonalized JT*J matrix:
J[17,18](DSO) -5.530 8.612 -7.872 iso= -1.597
J[17,18](PSO) 4.192 -5.853 7.350 iso= 1.896
J[17,18](FC) -13.401 -13.401 -13.401 iso= -13.401
J[17,18](SD) -0.272 0.670 0.888 iso= 0.429
J[17,18](SD/FC) 4.191 -1.304 -2.886 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) -10.820 -11.276 -15.923 iso= -12.673
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4988
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2538 -0.0145 5.6891
2.1630 -1.1072 2.5898
-0.5733 0.1707 -1.5327
Paramagnetic contribution to J (Hz):
-1.6431 0.1955 -5.1691
-1.9355 0.7058 -2.5040
1.0014 -0.0764 1.3111
Fermi-contact contribution to J (Hz):
4.0086 0.0000 0.0000
0.0000 4.0086 0.0000
0.0000 0.0000 4.0086
Spin-dipolar contribution to J (Hz):
0.1591 0.0552 0.0285
0.0065 0.0087 0.0161
0.0102 -0.1333 0.1295
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0340 0.2094 0.1693
0.2094 0.0564 0.2124
0.1693 0.2124 -0.0230
Total spin-spin coupling tensor J (Hz):
4.7444 0.4456 0.7178
0.4435 3.6723 0.3142
0.6077 0.1735 3.8935
Diagonalized JT*J matrix:
J[17,19](DSO) -1.634 -2.788 4.036 iso= -0.129
J[17,19](PSO) 1.215 2.361 -3.202 iso= 0.125
J[17,19](FC) 4.009 4.009 4.009 iso= 4.009
J[17,19](SD) 0.026 0.118 0.153 iso= 0.099
J[17,19](SD/FC) -0.104 -0.168 0.271 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 3.511 3.532 5.268 iso= 4.103
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5446
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5619 -1.4369 4.7261
-3.1203 0.0417 -4.2580
-0.2397 0.0524 -1.4046
Paramagnetic contribution to J (Hz):
-0.2557 1.0028 -4.2549
2.6732 -0.2023 3.9928
0.6233 -0.3210 1.2626
Fermi-contact contribution to J (Hz):
2.7541 0.0000 0.0000
0.0000 2.7541 0.0000
0.0000 0.0000 2.7541
Spin-dipolar contribution to J (Hz):
0.1071 -0.0795 0.0222
-0.0559 0.0328 -0.0414
0.0532 0.1100 0.0952
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2554 -0.0934 0.0307
-0.0934 0.2140 -0.2675
0.0307 -0.2675 0.0407
Total spin-spin coupling tensor J (Hz):
2.9121 -0.6070 0.5242
-0.5964 2.8403 -0.5741
0.4676 -0.4262 2.7480
Diagonalized JT*J matrix:
J[17,20](DSO) -2.148 -2.886 4.233 iso= -0.267
J[17,20](PSO) 1.751 2.506 -3.452 iso= 0.268
J[17,20](FC) 2.754 2.754 2.754 iso= 2.754
J[17,20](SD) 0.029 0.076 0.130 iso= 0.078
J[17,20](SD/FC) -0.120 -0.122 0.242 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) 2.266 2.328 3.906 iso= 2.833
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8919
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2338 -0.1583 1.6821
0.9169 -2.4125 2.4807
0.9844 -0.0379 0.6837
Paramagnetic contribution to J (Hz):
2.1677 0.2078 -1.5076
-0.8850 2.2733 -2.4260
-0.8344 0.1423 -0.5148
Fermi-contact contribution to J (Hz):
-0.5215 0.0000 0.0000
0.0000 -0.5215 0.0000
0.0000 0.0000 -0.5215
Spin-dipolar contribution to J (Hz):
-0.0134 0.0017 0.0079
0.0162 0.0063 -0.0080
-0.0271 -0.0208 -0.0097
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0875 -0.0200 -0.1413
-0.0200 0.0014 -0.1153
-0.1413 -0.1153 -0.0889
Total spin-spin coupling tensor J (Hz):
-0.5135 0.0312 0.0411
0.0280 -0.6531 -0.0685
-0.0184 -0.0317 -0.4511
Diagonalized JT*J matrix:
J[17,21](DSO) 0.144 -2.205 -1.901 iso= -1.321
J[17,21](PSO) -0.004 2.139 1.791 iso= 1.309
J[17,21](FC) -0.521 -0.521 -0.521 iso= -0.521
J[17,21](SD) -0.004 -0.008 -0.005 iso= -0.006
J[17,21](SD/FC) -0.053 0.088 -0.035 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.439 -0.507 -0.671 iso= -0.539
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3488
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6173 -0.4713 3.0305
-0.3877 -2.6270 -0.6051
0.9221 -0.2546 -0.5945
Paramagnetic contribution to J (Hz):
1.6462 0.4382 -2.8526
0.3635 2.5444 0.5777
-0.7331 0.2236 0.6971
Fermi-contact contribution to J (Hz):
1.5379 0.0000 0.0000
0.0000 1.5379 0.0000
0.0000 0.0000 1.5379
Spin-dipolar contribution to J (Hz):
0.0190 -0.0059 0.0156
0.0119 0.0184 -0.0065
-0.0343 0.0042 0.0174
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0936 0.0699 -0.1204
0.0699 0.2988 0.0548
-0.1204 0.0548 -0.2051
Total spin-spin coupling tensor J (Hz):
1.4922 0.0309 0.0731
0.0576 1.7725 0.0209
0.0344 0.0279 1.4527
Diagonalized JT*J matrix:
J[17,22](DSO) -2.819 0.718 -2.738 iso= -1.613
J[17,22](PSO) 2.722 -0.486 2.651 iso= 1.629
J[17,22](FC) 1.538 1.538 1.538 iso= 1.538
J[17,22](SD) 0.027 0.009 0.019 iso= 0.018
J[17,22](SD/FC) -0.053 -0.259 0.312 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,22](Total) 1.415 1.520 1.783 iso= 1.572
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5467
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3159 -4.7383 -1.2210
1.8774 -2.6640 -0.0080
-2.0168 1.3284 -1.4531
Paramagnetic contribution to J (Hz):
-2.5513 4.5065 1.0682
-2.0409 2.2884 0.0348
1.8173 -1.3234 1.0611
Fermi-contact contribution to J (Hz):
2.8286 0.0000 0.0000
0.0000 2.8286 0.0000
0.0000 0.0000 2.8286
Spin-dipolar contribution to J (Hz):
0.1440 -0.0358 -0.0153
0.0127 0.1071 -0.0852
0.0199 0.0551 -0.0292
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0269 -0.0640 -0.3370
-0.0640 -0.1133 0.0776
-0.3370 0.0776 0.1403
Total spin-spin coupling tensor J (Hz):
3.7103 -0.3315 -0.5050
-0.2148 2.4468 0.0193
-0.5166 0.1378 2.5477
Diagonalized JT*J matrix:
J[18,19](DSO) -1.985 -2.966 4.150 iso= -0.267
J[18,19](PSO) 1.607 2.571 -3.380 iso= 0.266
J[18,19](FC) 2.829 2.829 2.829 iso= 2.829
J[18,19](SD) 0.008 0.090 0.123 iso= 0.074
J[18,19](SD/FC) -0.115 -0.120 0.235 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 2.345 2.404 3.956 iso= 2.902
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0911
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4230 -4.2060 -0.6072
-3.5313 -0.2807 0.5619
-1.1853 1.2614 -4.8130
Paramagnetic contribution to J (Hz):
2.6416 3.7060 0.5585
3.0358 0.3731 -0.5195
1.1251 -1.2436 4.4818
Fermi-contact contribution to J (Hz):
14.7875 0.0000 0.0000
0.0000 14.7875 0.0000
0.0000 0.0000 14.7875
Spin-dipolar contribution to J (Hz):
-0.0245 0.0522 -0.0084
0.0447 0.0162 0.0001
-0.0012 -0.0022 0.0483
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.8223 0.1691 -0.3396
0.1691 0.5236 0.1611
-0.3396 0.1611 0.2987
Total spin-spin coupling tensor J (Hz):
14.1594 -0.2787 -0.3967
-0.2817 15.4198 0.2035
-0.4010 0.1766 14.8034
Diagonalized JT*J matrix:
J[18,20](DSO) -4.185 -4.970 1.638 iso= -2.506
J[18,20](PSO) 4.168 4.644 -1.315 iso= 2.499
J[18,20](FC) 14.788 14.788 14.788 iso= 14.788
J[18,20](SD) -0.005 0.052 -0.006 iso= 0.013
J[18,20](SD/FC) -0.818 0.339 0.479 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 13.948 14.852 15.583 iso= 14.794
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7274
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2012 -1.8812 0.5392
2.0354 -0.4529 1.6553
2.2918 -2.3149 1.8842
Paramagnetic contribution to J (Hz):
-2.0691 1.8283 -0.0983
-2.0226 0.1484 -1.6457
-1.8453 2.2545 -1.7574
Fermi-contact contribution to J (Hz):
-0.3301 0.0000 0.0000
0.0000 -0.3301 0.0000
0.0000 0.0000 -0.3301
Spin-dipolar contribution to J (Hz):
0.0315 0.0219 0.0592
-0.0377 0.0439 -0.0241
0.0206 0.0394 0.0259
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2172 0.0409 0.3077
0.0409 -0.3187 -0.0522
0.3077 -0.0522 0.1013
Total spin-spin coupling tensor J (Hz):
0.0508 0.0099 0.8078
0.0160 -0.9094 -0.0666
0.7749 -0.0732 -0.0761
Diagonalized JT*J matrix:
J[18,21](DSO) 1.947 2.182 -0.497 iso= 1.211
J[18,21](PSO) -1.888 -1.977 0.187 iso= -1.226
J[18,21](FC) -0.330 -0.330 -0.330 iso= -0.330
J[18,21](SD) 0.026 0.033 0.043 iso= 0.034
J[18,21](SD/FC) 0.178 0.162 -0.340 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.068 0.071 -0.937 iso= -0.312
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8217
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2603 -2.8239 1.3520
-0.9264 -1.8802 -0.3399
1.4153 -1.5784 -2.3298
Paramagnetic contribution to J (Hz):
0.3898 2.6902 -1.1486
0.7797 1.8019 0.2310
-1.2328 1.4878 2.2914
Fermi-contact contribution to J (Hz):
-0.1319 0.0000 0.0000
0.0000 -0.1319 0.0000
0.0000 0.0000 -0.1319
Spin-dipolar contribution to J (Hz):
-0.0083 0.0069 0.0023
0.0286 0.0052 0.0110
-0.0340 0.0069 -0.0089
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0334 0.2108 -0.1555
0.2108 0.0370 0.0169
-0.1555 0.0169 -0.0037
Total spin-spin coupling tensor J (Hz):
-0.0441 0.0839 0.0502
0.0927 -0.1680 -0.0810
-0.0070 -0.0668 -0.1829
Diagonalized JT*J matrix:
J[18,22](DSO) -2.798 0.966 -2.638 iso= -1.490
J[18,22](PSO) 2.684 -0.685 2.483 iso= 1.494
J[18,22](FC) -0.132 -0.132 -0.132 iso= -0.132
J[18,22](SD) 0.015 -0.032 0.005 iso= -0.004
J[18,22](SD/FC) 0.230 -0.236 0.006 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,22](Total) -0.000 -0.119 -0.275 iso= -0.132
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1116
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1368 -0.7621 0.3001
-0.5214 -0.9497 -0.4850
1.1369 -3.0362 -0.1704
Paramagnetic contribution to J (Hz):
2.0180 0.7135 -0.2415
0.4821 0.8876 0.4233
-1.0787 2.9169 0.2357
Fermi-contact contribution to J (Hz):
0.1840 0.0000 0.0000
0.0000 0.1840 0.0000
0.0000 0.0000 0.1840
Spin-dipolar contribution to J (Hz):
-0.0105 0.0135 -0.0359
-0.0381 -0.0136 0.0038
0.0297 0.0216 -0.0251
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0352 0.0480 -0.0612
0.0480 0.0303 0.0705
-0.0612 0.0705 -0.0654
Total spin-spin coupling tensor J (Hz):
0.0900 0.0129 -0.0385
-0.0295 0.1387 0.0126
0.0267 -0.0271 0.1589
Diagonalized JT*J matrix:
J[18,23](DSO) -2.389 -1.990 1.123 iso= -1.086
J[18,23](PSO) 2.252 1.890 -1.000 iso= 1.047
J[18,23](FC) 0.184 0.184 0.184 iso= 0.184
J[18,23](SD) -0.018 0.001 -0.032 iso= -0.016
J[18,23](SD/FC) 0.060 0.054 -0.115 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,23](Total) 0.089 0.138 0.160 iso= 0.129
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.7072 -1.4949 0.8287
6.9265 7.7122 -4.5972
1.5579 2.3447 -6.5263
Paramagnetic contribution to J (Hz):
5.9555 1.8303 -1.3032
-5.9985 -5.0697 4.1816
-1.9735 -2.2607 5.5276
Fermi-contact contribution to J (Hz):
-13.4726 0.0000 0.0000
0.0000 -13.4726 0.0000
0.0000 0.0000 -13.4726
Spin-dipolar contribution to J (Hz):
0.3955 -0.3613 -0.5994
0.3748 0.6489 -0.2292
-0.5300 0.3815 0.1942
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0013 -0.0188 3.4760
-0.0188 -1.3130 -0.4524
3.4760 -0.4524 1.3120
Total spin-spin coupling tensor J (Hz):
-13.8275 -0.0447 2.4021
1.2840 -11.4943 -1.0971
2.5303 0.0131 -12.9650
Diagonalized JT*J matrix:
J[19,20](DSO) -5.474 8.240 -8.287 iso= -1.840
J[19,20](PSO) 4.123 -5.476 7.767 iso= 2.138
J[19,20](FC) -13.473 -13.473 -13.473 iso= -13.473
J[19,20](SD) -0.282 0.644 0.876 iso= 0.413
J[19,20](SD/FC) 4.213 -1.286 -2.927 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) -10.892 -11.351 -16.044 iso= -12.762
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4468
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1176 -0.1254 -0.2722
-1.9726 -2.2832 4.2655
-2.9564 -2.1248 3.5777
Paramagnetic contribution to J (Hz):
0.7352 0.1213 0.0525
1.9656 1.8866 -4.0503
2.6507 2.2446 -2.7572
Fermi-contact contribution to J (Hz):
5.9668 0.0000 0.0000
0.0000 5.9668 0.0000
0.0000 0.0000 5.9668
Spin-dipolar contribution to J (Hz):
0.0280 0.1383 -0.0391
-0.0225 0.1656 0.0081
-0.0045 0.0165 0.2087
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0441 -0.1328 -0.2999
-0.1328 -0.2105 0.1424
-0.2999 0.1424 0.2543
Total spin-spin coupling tensor J (Hz):
5.5682 0.0013 -0.5586
-0.1623 5.5252 0.3657
-0.6100 0.2786 7.2502
Diagonalized JT*J matrix:
J[19,21](DSO) -1.384 -2.778 4.339 iso= 0.059
J[19,21](PSO) 0.951 2.372 -3.458 iso= -0.045
J[19,21](FC) 5.967 5.967 5.967 iso= 5.967
J[19,21](SD) 0.016 0.184 0.202 iso= 0.134
J[19,21](SD/FC) -0.168 -0.271 0.439 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 5.381 5.474 7.489 iso= 6.115
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6019
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2449 -2.3982 3.9961
0.4936 -0.5321 -1.9998
-1.7756 -2.9765 1.8862
Paramagnetic contribution to J (Hz):
2.8554 2.3226 -3.7682
-0.5820 0.2893 1.6057
1.9448 2.5620 -1.3161
Fermi-contact contribution to J (Hz):
1.3508 0.0000 0.0000
0.0000 1.3508 0.0000
0.0000 0.0000 1.3508
Spin-dipolar contribution to J (Hz):
0.0759 -0.0506 0.0222
0.0993 -0.0447 -0.0393
-0.0036 -0.0292 0.0877
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1222 -0.1284 0.0357
-0.1284 0.3165 -0.1847
0.0357 -0.1847 -0.1946
Total spin-spin coupling tensor J (Hz):
0.9150 -0.2546 0.2858
-0.1175 1.3798 -0.6182
0.2013 -0.6284 1.8139
Diagonalized JT*J matrix:
J[19,22](DSO) -3.571 -2.044 3.723 iso= -0.630
J[19,22](PSO) 3.142 1.694 -3.008 iso= 0.610
J[19,22](FC) 1.351 1.351 1.351 iso= 1.351
J[19,22](SD) 0.080 -0.034 0.073 iso= 0.040
J[19,22](SD/FC) -0.155 -0.029 0.184 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,22](Total) 0.848 0.938 2.323 iso= 1.370
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3878
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7480 0.1855 -0.3316
0.5789 -2.1449 -0.8877
-2.0234 -1.8706 -0.1381
Paramagnetic contribution to J (Hz):
2.6752 -0.1608 0.2459
-0.5474 2.1041 0.7886
1.9097 1.7562 0.2839
Fermi-contact contribution to J (Hz):
1.2046 0.0000 0.0000
0.0000 1.2046 0.0000
0.0000 0.0000 1.2046
Spin-dipolar contribution to J (Hz):
0.0011 -0.0218 0.0220
0.0010 0.0089 0.0216
-0.0126 -0.0105 -0.0127
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1089 -0.1340 0.0843
-0.1340 0.1642 0.1503
0.0843 0.1503 -0.2732
Total spin-spin coupling tensor J (Hz):
1.2418 -0.1312 0.0206
-0.1014 1.3368 0.0728
-0.0420 0.0253 1.0645
Diagonalized JT*J matrix:
J[19,23](DSO) 0.519 -2.786 -2.764 iso= -1.677
J[19,23](PSO) -0.322 2.703 2.683 iso= 1.688
J[19,23](FC) 1.205 1.205 1.205 iso= 1.205
J[19,23](SD) -0.015 -0.004 0.016 iso= -0.001
J[19,23](SD/FC) -0.331 0.049 0.282 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,23](Total) 1.055 1.167 1.421 iso= 1.214
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0865
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.9641 0.1633 0.2349
-1.3003 -0.5869 4.0460
-1.2767 3.5968 -1.9560
Paramagnetic contribution to J (Hz):
4.6319 -0.2100 -0.2679
1.2962 0.6199 -3.5703
1.2466 -3.1003 2.2229
Fermi-contact contribution to J (Hz):
12.3211 0.0000 0.0000
0.0000 12.3211 0.0000
0.0000 0.0000 12.3211
Spin-dipolar contribution to J (Hz):
0.0460 -0.0124 0.0024
0.0255 0.0111 -0.0409
-0.0079 -0.0323 -0.0364
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1812 -0.0841 -0.0684
-0.0841 0.6464 -0.0381
-0.0684 -0.0381 -0.8283
Total spin-spin coupling tensor J (Hz):
12.2161 -0.1432 -0.0991
-0.0627 13.0116 0.3967
-0.1064 0.4262 11.7234
Diagonalized JT*J matrix:
J[20,21](DSO) -3.941 -5.030 1.464 iso= -2.502
J[20,21](PSO) 3.927 4.696 -1.148 iso= 2.492
J[20,21](FC) 12.321 12.321 12.321 iso= 12.321
J[20,21](SD) -0.014 0.048 -0.013 iso= 0.007
J[20,21](SD/FC) -0.699 0.172 0.526 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) 11.595 12.207 13.149 iso= 12.317
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4618 3.0567 4.4829
-0.0260 -1.0431 -0.4883
-0.5361 3.7258 2.8553
Paramagnetic contribution to J (Hz):
1.1753 -2.9637 -4.0282
0.1027 0.6809 0.7742
0.8898 -3.3844 -2.1760
Fermi-contact contribution to J (Hz):
5.3817 0.0000 0.0000
0.0000 5.3817 0.0000
0.0000 0.0000 5.3817
Spin-dipolar contribution to J (Hz):
0.1092 -0.0013 0.0186
-0.1591 0.1015 0.0602
0.0640 0.0306 0.1963
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0512 0.2161 0.2805
0.2161 -0.0452 0.2361
0.2805 0.2361 0.0956
Total spin-spin coupling tensor J (Hz):
5.1532 0.3078 0.7536
0.1336 5.0758 0.5823
0.6982 0.6081 6.3529
Diagonalized JT*J matrix:
J[20,22](DSO) -1.385 -2.670 4.406 iso= 0.117
J[20,22](PSO) 0.941 2.255 -3.516 iso= -0.107
J[20,22](FC) 5.382 5.382 5.382 iso= 5.382
J[20,22](SD) 0.020 0.182 0.205 iso= 0.136
J[20,22](SD/FC) -0.179 -0.257 0.436 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 4.779 4.891 6.913 iso= 5.527
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8219
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4381 -0.4243 -0.1905
0.2971 -2.5637 -0.7232
-2.0442 1.7101 1.3093
Paramagnetic contribution to J (Hz):
2.3179 0.4095 0.1404
-0.3079 2.4077 0.7249
1.9154 -1.7362 -1.1214
Fermi-contact contribution to J (Hz):
-0.4968 0.0000 0.0000
0.0000 -0.4968 0.0000
0.0000 0.0000 -0.4968
Spin-dipolar contribution to J (Hz):
-0.0422 -0.0422 0.0214
-0.0131 -0.0063 -0.0098
-0.0012 0.0068 -0.0500
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1840 0.0587 0.1333
0.0587 -0.0144 -0.0442
0.1333 -0.0442 -0.1695
Total spin-spin coupling tensor J (Hz):
-0.4752 0.0017 0.1045
0.0349 -0.6735 -0.0523
0.0032 -0.0635 -0.5284
Diagonalized JT*J matrix:
J[20,23](DSO) -2.455 0.327 -1.564 iso= -1.231
J[20,23](PSO) 2.339 -0.196 1.461 iso= 1.201
J[20,23](FC) -0.497 -0.497 -0.497 iso= -0.497
J[20,23](SD) -0.033 -0.059 -0.007 iso= -0.033
J[20,23](SD/FC) 0.204 -0.112 -0.092 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) -0.441 -0.537 -0.700 iso= -0.559
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7661
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4468 -12.2442 -2.8820
-2.6448 3.1393 1.7383
0.3718 -2.4762 -6.0288
Paramagnetic contribution to J (Hz):
2.8745 10.2613 2.9979
1.2581 -1.5209 -1.3184
-0.0546 2.6286 4.8428
Fermi-contact contribution to J (Hz):
-19.3623 0.0000 0.0000
0.0000 -19.3623 0.0000
0.0000 0.0000 -19.3623
Spin-dipolar contribution to J (Hz):
0.6497 -0.4303 0.2650
0.3384 0.6577 0.4603
0.5354 0.1436 -0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3236 0.1028 -2.2783
0.1028 -1.2730 -1.6985
-2.2783 -1.6985 2.5968
Total spin-spin coupling tensor J (Hz):
-19.6085 -2.3103 -1.8973
-0.9455 -18.3592 -0.8182
-1.4257 -1.4025 -17.9531
Diagonalized JT*J matrix:
J[21,22](DSO) -5.238 8.180 -8.278 iso= -1.779
J[21,22](PSO) 3.897 -5.405 7.705 iso= 2.065
J[21,22](FC) -19.362 -19.362 -19.362 iso= -19.362
J[21,22](SD) -0.274 0.691 0.890 iso= 0.435
J[21,22](SD/FC) 4.072 -1.346 -2.725 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) -16.906 -17.244 -21.771 iso= -18.640
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6730
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2380 1.0986 0.1724
0.7993 1.4188 -0.1390
-2.1533 -5.9312 -1.6811
Paramagnetic contribution to J (Hz):
2.0406 -0.7783 -0.3356
-0.4848 -1.1559 -0.3544
1.9146 5.4645 1.6607
Fermi-contact contribution to J (Hz):
2.0824 0.0000 0.0000
0.0000 2.0824 0.0000
0.0000 0.0000 2.0824
Spin-dipolar contribution to J (Hz):
-0.0067 0.0283 -0.0031
0.1046 0.0441 0.1250
-0.0512 -0.0889 0.0604
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4800 -0.5704 0.1976
-0.5704 0.0600 -0.2346
0.1976 -0.2346 0.4200
Total spin-spin coupling tensor J (Hz):
1.3983 -0.2217 0.0314
-0.1513 2.4495 -0.6030
-0.0923 -0.7903 2.5423
Diagonalized JT*J matrix:
J[21,23](DSO) -2.190 -3.063 2.752 iso= -0.833
J[21,23](PSO) 2.061 2.670 -2.186 iso= 0.848
J[21,23](FC) 2.082 2.082 2.082 iso= 2.082
J[21,23](SD) 0.024 0.045 0.029 iso= 0.033
J[21,23](SD/FC) -0.638 0.116 0.522 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) 1.339 1.851 3.199 iso= 2.130
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4956
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0155 -0.4192 -0.1335
2.3039 -1.2063 -0.1074
-6.6456 -0.1898 -0.3484
Paramagnetic contribution to J (Hz):
-0.6699 0.6894 -0.4357
-1.9948 0.8757 -0.0896
6.0499 -0.0506 0.4094
Fermi-contact contribution to J (Hz):
5.8443 0.0000 0.0000
0.0000 5.8443 0.0000
0.0000 0.0000 5.8443
Spin-dipolar contribution to J (Hz):
0.2335 0.0360 0.0959
0.0018 0.0496 -0.1247
-0.0814 -0.0390 0.1610
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3873 -0.1826 -0.3419
-0.1826 -0.1016 0.1501
-0.3419 0.1501 0.4890
Total spin-spin coupling tensor J (Hz):
6.0362 0.1236 -0.8150
0.1283 5.4617 -0.1716
-1.0191 -0.1293 6.5554
Diagonalized JT*J matrix:
J[22,23](DSO) -2.848 -1.220 3.530 iso= -0.180
J[22,23](PSO) 2.512 0.841 -2.738 iso= 0.205
J[22,23](FC) 5.844 5.844 5.844 iso= 5.844
J[22,23](SD) 0.219 0.029 0.196 iso= 0.148
J[22,23](SD/FC) -0.385 -0.053 0.438 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 5.342 5.441 7.270 iso= 6.018
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 2.061 -0.514 -0.263 0.145 0.000
11 H 2.061 0.000 6.471 -1.630 0.349 0.000
12 H -0.514 6.471 0.000 16.018 -0.641 0.733
13 H -0.263 -1.630 16.018 0.000 11.538 -0.767
14 H 0.145 0.349 -0.641 11.538 0.000 10.414
15 H 0.000 0.000 0.733 -0.767 10.414 0.000
16 H 0.033 0.000 0.936 -0.626 17.708 3.655
17 H 1.638 5.432 -0.114 0.067 -0.013 0.000
18 H -0.500 11.395 -0.163 0.128 -0.022 0.000
19 H 0.000 -0.590 0.000 0.000 0.000 0.000
20 H 0.074 -0.292 -0.001 0.000 0.000 0.000
21 H -3.368 6.070 0.000 -0.048 0.000 0.000
22 H -1.612 3.011 0.000 0.000 0.000 0.000
23 H 10.561 -2.928 0.000 0.042 0.000 0.000
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.033 1.638 -0.500 0.000 0.074 -3.368
11 H 0.000 5.432 11.395 -0.590 -0.292 6.070
12 H 0.936 -0.114 -0.163 0.000 -0.001 0.000
13 H -0.626 0.067 0.128 0.000 0.000 -0.048
14 H 17.708 -0.013 -0.022 0.000 0.000 0.000
15 H 3.655 0.000 0.000 0.000 0.000 0.000
16 H 0.000 0.000 0.000 0.000 0.000 0.000
17 H 0.000 0.000 -12.673 4.103 2.833 -0.539
18 H 0.000 -12.673 0.000 2.902 14.794 -0.312
19 H 0.000 4.103 2.902 0.000 -12.762 6.115
20 H 0.000 2.833 14.794 -12.762 0.000 12.317
21 H 0.000 -0.539 -0.312 6.115 12.317 0.000
22 H 0.000 1.572 -0.132 1.370 5.527 -18.640
23 H 0.000 0.000 0.129 1.214 -0.559 2.130
22 H 23 H
10 H -1.612 10.561
11 H 3.011 -2.928
12 H 0.000 0.000
13 H 0.000 0.042
14 H 0.000 0.000
15 H 0.000 0.000
16 H 0.000 0.000
17 H 1.572 0.000
18 H -0.132 0.129
19 H 1.370 1.214
20 H 5.527 -0.559
21 H -18.640 2.130
22 H 0.000 6.018
23 H 6.018 0.000
NMR spin-spin coupling calculation done in 11.7 sec
Maximum memory used throughout the entire PROP-calculation: 217.5 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 ... 387.960 sec (= 6.466 min)
Startup calculation ... 10.507 sec (= 0.175 min) 2.7 %
SCF iterations ... 137.066 sec (= 2.284 min) 35.3 %
Property integrals ... 12.999 sec (= 0.217 min) 3.4 %
SCF Response ... 214.532 sec (= 3.576 min) 55.3 %
Property calculations ... 12.855 sec (= 0.214 min) 3.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 6 minutes 28 seconds 771 msec
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