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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 11:37:27 2026
* Host name: algochem-pc1
* Process ID: 23754
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.999173 -0.917502 0.853330
C 2.797630 -0.685809 0.267552
C 1.595488 -0.309679 0.975636
C 0.385357 -0.077152 0.376722
C -0.805779 0.297311 1.092264
C -2.046554 0.545728 0.557559
C -2.415398 0.482757 -0.840474
C -3.662107 0.742336 -1.307991
H 4.883391 -1.201784 0.263904
H 4.128186 -0.827734 1.944584
H 2.708997 -0.786151 -0.829814
H 1.671297 -0.205824 2.073947
H 0.325283 -0.184747 -0.720572
H -0.697611 0.391827 2.186932
H -2.855672 0.823832 1.255097
H -1.630573 0.206541 -1.565785
H -3.900316 0.683428 -2.380417
H -4.480796 1.022622 -0.624517
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.557342 -1.733828 1.612560
1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600
2 C 6.0000 0 12.011 3.015035 -0.585208 1.843685
3 C 6.0000 0 12.011 0.728219 -0.145796 0.711901
4 C 6.0000 0 12.011 -1.522702 0.561836 2.064080
5 C 6.0000 0 12.011 -3.867427 1.031276 1.053634
6 C 6.0000 0 12.011 -4.564441 0.912279 -1.588266
7 C 6.0000 0 12.011 -6.920379 1.402812 -2.471745
8 H 1.0000 0 1.008 9.228272 -2.271043 0.498706
9 H 1.0000 0 1.008 7.801141 -1.564191 3.674731
10 H 1.0000 0 1.008 5.119262 -1.485610 -1.568121
11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192
12 H 1.0000 0 1.008 0.614696 -0.349121 -1.361684
13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703
14 H 1.0000 0 1.008 -5.396438 1.556817 2.371790
15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958905
16 H 1.0000 0 1.008 -7.370529 1.291492 -4.498336
17 H 1.0000 0 1.008 -8.467477 1.932476 -1.180166
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356658797333 0.00000000 0.00000000
C 2 1 0 1.444992081681 124.72839016 0.00000000
C 3 2 1 1.370103580860 124.38642381 179.99139360
C 4 3 2 1.439106619618 123.90823427 180.01036268
C 5 4 3 1.373733250504 126.94897564 179.94222742
C 6 5 4 1.447241345549 126.75004851 0.00000000
C 7 6 5 1.356553254838 123.97389601 180.11171589
H 1 2 3 1.100036697808 121.64671618 180.00151414
H 1 2 3 1.102514372019 121.13808848 0.00000000
H 2 1 3 1.105502810313 118.95406019 179.99289570
H 3 2 1 1.105811881934 117.00803413 0.00000000
H 4 3 2 1.104191872791 117.76947785 0.00000000
H 5 4 3 1.104052363207 115.73250257 359.95309959
H 6 5 4 1.103889955650 117.49247153 180.01893082
H 7 6 5 1.103776066964 117.67454321 0.09345965
H 8 7 6 1.100141448006 121.64808966 179.96629263
H 8 7 6 1.102700607233 121.15457967 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.563713584135 0.00000000 0.00000000
C 2 1 0 2.730639300061 124.72839016 0.00000000
C 3 2 1 2.589120542931 124.38642381 179.99139360
C 4 3 2 2.719517388592 123.90823427 180.01036268
C 5 4 3 2.595979624513 126.94897564 179.94222742
C 6 5 4 2.734889792775 126.75004851 0.00000000
C 7 6 5 2.563514137723 123.97389601 180.11171589
H 1 2 3 2.078768096120 121.64671618 180.00151414
H 1 2 3 2.083450221829 121.13808848 0.00000000
H 2 1 3 2.089097551771 118.95406019 179.99289570
H 3 2 1 2.089681612492 117.00803413 0.00000000
H 4 3 2 2.086620238876 117.76947785 0.00000000
H 5 4 3 2.086356603971 115.73250257 359.95309959
H 6 5 4 2.086049698164 117.49247153 180.01893082
H 7 6 5 2.085834479738 117.67454321 0.09345965
H 8 7 6 2.078966045307 121.64808966 179.96629263
H 8 7 6 2.083802155380 121.15457967 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
************************************************************
* 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 ... 18
Number of basis functions ... 1110
Number of shells ... 350
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 ... 5640
# of shells in Aux-J ... 1300
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5640
# of shells in Aux-JK ... 1300
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5640
# of shells in Aux-C ... 1300
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 350
=> 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 ... 61425
Shell pairs after pre-screening ... 38949
Total number of primitive shell pairs ... 115706
Primitive shell pairs kept ... 58165
la=0 lb=0: 5837 shell pairs
la=1 lb=0: 9324 shell pairs
la=1 lb=1: 3824 shell pairs
la=2 lb=0: 5666 shell pairs
la=2 lb=1: 4587 shell pairs
la=2 lb=2: 1405 shell pairs
la=3 lb=0: 2705 shell pairs
la=3 lb=1: 2172 shell pairs
la=3 lb=2: 1286 shell pairs
la=3 lb=3: 328 shell pairs
la=4 lb=0: 704 shell pairs
la=4 lb=1: 562 shell pairs
la=4 lb=2: 357 shell pairs
la=4 lb=3: 166 shell pairs
la=4 lb=4: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 1110 fit in memory
:Max Core in MB = 4096.00
MB in use = 55.10
MB left = 4040.90
MB needed = 18.82
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558387573460 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.365e-06
Time for diagonalization ... 0.090 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.054 sec
Total time needed ... 0.150 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 ... 84828
Total number of batches ... 1336
Average number of points per batch ... 63
Average number of grid points per atom ... 4713
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 115.5 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 .... 5640
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 58
Basis Dimension Dim .... 1110
Nuclear Repulsion ENuc .... 299.5583875735 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 ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 57.998641836
EX = -43.727810412
EC = -1.855751838
EX+EC = -45.583562251
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.2 sec
Maximum memory used throughout the entire GUESS-calculation: 95.6 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 -310.3249473497108966 0.00e+00 7.10e-04 2.83e-02 1.50e-01 0.700 2.7
Warning: op=0 Small HOMO/LUMO gap ( 0.086) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.4161942558320106 -9.12e-02 5.33e-04 1.71e-02 7.37e-02 0.700 2.9
***Turning on AO-DIIS***
3 -310.4515120378873689 -3.53e-02 2.28e-04 7.03e-03 2.43e-02 0.700 2.6
4 -310.4712497377724958 -1.97e-02 3.85e-04 1.29e-02 9.54e-03 0.000 2.9
5 -310.5149061550736178 -4.37e-02 8.40e-05 1.93e-03 6.38e-03 0.000 2.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -310.5153649545774215 -4.59e-04 3.41e-05 9.03e-04 1.95e-03 2.6
*** Restarting incremental Fock matrix formation ***
7 -310.5154034397911573 -3.85e-05 3.41e-05 7.63e-04 3.75e-04 2.6
8 -310.5153888686360233 1.46e-05 1.38e-05 5.69e-04 1.23e-03 2.2
9 -310.5154098598444534 -2.10e-05 9.78e-06 2.30e-04 1.94e-04 2.1
10 -310.5154083013945865 1.56e-06 4.26e-06 1.49e-04 2.56e-04 2.1
11 -310.5154104839741649 -2.18e-06 3.46e-06 1.09e-04 6.09e-05 2.0
12 -310.5154105996573435 -1.16e-07 2.00e-06 7.71e-05 1.09e-04 2.2
13 -310.5154106676541232 -6.80e-08 1.71e-06 6.12e-05 4.07e-05 2.1
14 -310.5154103332753266 3.34e-07 1.08e-06 4.54e-05 7.42e-05 2.0
15 -310.5154107010350799 -3.68e-07 6.07e-07 1.41e-05 4.87e-06 2.0
16 -310.5154109260057567 -2.25e-07 5.16e-07 1.21e-05 7.38e-06 2.0
17 -310.5154108808054616 4.52e-08 1.11e-06 3.29e-05 1.87e-06 2.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.51541079992558 Eh -8449.55389 eV
Components:
Nuclear Repulsion : 299.55838757346032 Eh 8151.39813 eV
Electronic Energy : -610.07379837338590 Eh -16600.95203 eV
One Electron Energy: -1009.98552610796514 Eh -27483.10338 eV
Two Electron Energy: 399.91172773457930 Eh 10882.15135 eV
Virial components:
Potential Energy : -619.23798404881472 Eh -16850.32220 eV
Kinetic Energy : 308.72257324888920 Eh 8400.76830 eV
Virial Ratio : 2.00580727716852
DFT components:
N(Alpha) : 29.000033863302 electrons
N(Beta) : 29.000033863302 electrons
N(Total) : 58.000067726603 electrons
E(X) : -44.689588740140 Eh
E(C) : -1.860413233693 Eh
E(XC) : -46.550001973834 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.5200e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2921e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1114e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9462e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8659e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.5721e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.901533 -269.4344
1 2.0000 -9.901265 -269.4271
2 2.0000 -9.901003 -269.4200
3 2.0000 -9.900976 -269.4192
4 2.0000 -9.900755 -269.4132
5 2.0000 -9.899867 -269.3891
6 2.0000 -9.892266 -269.1823
7 2.0000 -9.891753 -269.1683
8 2.0000 -0.753254 -20.4971
9 2.0000 -0.728229 -19.8161
10 2.0000 -0.690620 -18.7927
11 2.0000 -0.645788 -17.5728
12 2.0000 -0.571202 -15.5432
13 2.0000 -0.531710 -14.4686
14 2.0000 -0.503239 -13.6938
15 2.0000 -0.480753 -13.0819
16 2.0000 -0.440139 -11.9768
17 2.0000 -0.424727 -11.5574
18 2.0000 -0.398820 -10.8524
19 2.0000 -0.378216 -10.2918
20 2.0000 -0.355539 -9.6747
21 2.0000 -0.343074 -9.3355
22 2.0000 -0.335087 -9.1182
23 2.0000 -0.318987 -8.6801
24 2.0000 -0.315411 -8.5828
25 2.0000 -0.298641 -8.1264
26 2.0000 -0.289511 -7.8780
27 2.0000 -0.244323 -6.6484
28 2.0000 -0.188383 -5.1261
29 0.0000 -0.099951 -2.7198
30 0.0000 -0.043346 -1.1795
31 0.0000 -0.009001 -0.2449
32 0.0000 -0.000467 -0.0127
33 0.0000 0.000055 0.0015
34 0.0000 0.004674 0.1272
35 0.0000 0.017557 0.4777
36 0.0000 0.018748 0.5102
37 0.0000 0.034167 0.9297
38 0.0000 0.043778 1.1912
39 0.0000 0.045124 1.2279
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.214683
1 C : -0.063406
2 C : -0.071034
3 C : -0.077950
4 C : -0.056190
5 C : -0.067881
6 C : -0.078310
7 C : -0.213151
8 H : 0.107086
9 H : 0.092456
10 H : 0.085232
11 H : 0.065402
12 H : 0.053020
13 H : 0.079657
14 H : 0.079413
15 H : 0.081122
16 H : 0.104765
17 H : 0.094451
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.227357 s : 3.227357
pz : 0.989533 p : 2.920924
px : 0.968291
py : 0.963100
dz2 : 0.018180 d : 0.060658
dxz : 0.017745
dyz : 0.002944
dx2y2 : 0.009917
dxy : 0.011871
f0 : 0.000891 f : 0.005320
f+1 : 0.001166
f-1 : 0.000122
f+2 : 0.000730
f-2 : 0.000571
f+3 : 0.000813
f-3 : 0.001028
g0 : 0.000108 g : 0.000424
g+1 : 0.000077
g-1 : 0.000016
g+2 : 0.000038
g-2 : 0.000010
g+3 : 0.000057
g-3 : 0.000069
g+4 : 0.000023
g-4 : 0.000027
1 C s : 3.169736 s : 3.169736
pz : 0.951304 p : 2.775888
px : 0.892963
py : 0.931620
dz2 : 0.029646 d : 0.109262
dxz : 0.023409
dyz : 0.005420
dx2y2 : 0.021701
dxy : 0.029087
f0 : 0.000966 f : 0.008024
f+1 : 0.002336
f-1 : 0.000226
f+2 : 0.000940
f-2 : 0.000837
f+3 : 0.001313
f-3 : 0.001408
g0 : 0.000113 g : 0.000496
g+1 : 0.000082
g-1 : 0.000020
g+2 : 0.000044
g-2 : 0.000014
g+3 : 0.000075
g-3 : 0.000080
g+4 : 0.000037
g-4 : 0.000032
2 C s : 3.172928 s : 3.172928
pz : 0.938791 p : 2.780520
px : 0.909531
py : 0.932198
dz2 : 0.029183 d : 0.109188
dxz : 0.023707
dyz : 0.005468
dx2y2 : 0.021727
dxy : 0.029103
f0 : 0.000988 f : 0.007916
f+1 : 0.002277
f-1 : 0.000230
f+2 : 0.000923
f-2 : 0.000769
f+3 : 0.001317
f-3 : 0.001412
g0 : 0.000111 g : 0.000483
g+1 : 0.000081
g-1 : 0.000020
g+2 : 0.000043
g-2 : 0.000013
g+3 : 0.000072
g-3 : 0.000076
g+4 : 0.000035
g-4 : 0.000031
3 C s : 3.179988 s : 3.179988
pz : 0.947569 p : 2.779021
px : 0.896045
py : 0.935407
dz2 : 0.028804 d : 0.110449
dxz : 0.025143
dyz : 0.005569
dx2y2 : 0.022155
dxy : 0.028778
f0 : 0.000992 f : 0.008004
f+1 : 0.002283
f-1 : 0.000238
f+2 : 0.000948
f-2 : 0.000817
f+3 : 0.001313
f-3 : 0.001412
g0 : 0.000113 g : 0.000489
g+1 : 0.000080
g-1 : 0.000021
g+2 : 0.000044
g-2 : 0.000013
g+3 : 0.000074
g-3 : 0.000078
g+4 : 0.000036
g-4 : 0.000031
4 C s : 3.177671 s : 3.177671
pz : 0.964846 p : 2.764020
px : 0.860519
py : 0.938655
dz2 : 0.028383 d : 0.106046
dxz : 0.023030
dyz : 0.005558
dx2y2 : 0.020594
dxy : 0.028481
f0 : 0.000994 f : 0.007969
f+1 : 0.002124
f-1 : 0.000211
f+2 : 0.001008
f-2 : 0.000830
f+3 : 0.001355
f-3 : 0.001447
g0 : 0.000109 g : 0.000484
g+1 : 0.000083
g-1 : 0.000019
g+2 : 0.000042
g-2 : 0.000015
g+3 : 0.000071
g-3 : 0.000074
g+4 : 0.000038
g-4 : 0.000032
5 C s : 3.181106 s : 3.181106
pz : 0.901590 p : 2.771977
px : 0.924900
py : 0.945487
dz2 : 0.021067 d : 0.106450
dxz : 0.038271
dyz : 0.018642
dx2y2 : 0.011516
dxy : 0.016954
f0 : 0.001269 f : 0.007871
f+1 : 0.002081
f-1 : 0.000978
f+2 : 0.001037
f-2 : 0.000722
f+3 : 0.000796
f-3 : 0.000988
g0 : 0.000096 g : 0.000477
g+1 : 0.000101
g-1 : 0.000040
g+2 : 0.000051
g-2 : 0.000030
g+3 : 0.000046
g-3 : 0.000058
g+4 : 0.000027
g-4 : 0.000028
6 C s : 3.181074 s : 3.181074
pz : 0.929937 p : 2.776598
px : 0.912858
py : 0.933803
dz2 : 0.020880 d : 0.112106
dxz : 0.041539
dyz : 0.019114
dx2y2 : 0.013225
dxy : 0.017347
f0 : 0.001302 f : 0.008035
f+1 : 0.002104
f-1 : 0.001008
f+2 : 0.001082
f-2 : 0.000696
f+3 : 0.000820
f-3 : 0.001024
g0 : 0.000098 g : 0.000497
g+1 : 0.000102
g-1 : 0.000041
g+2 : 0.000056
g-2 : 0.000035
g+3 : 0.000043
g-3 : 0.000055
g+4 : 0.000033
g-4 : 0.000032
7 C s : 3.225775 s : 3.225775
pz : 1.016023 p : 2.920550
px : 0.947410
py : 0.957117
dz2 : 0.014554 d : 0.061057
dxz : 0.022731
dyz : 0.003445
dx2y2 : 0.008812
dxy : 0.011515
f0 : 0.000820 f : 0.005345
f+1 : 0.001170
f-1 : 0.000109
f+2 : 0.000824
f-2 : 0.000562
f+3 : 0.000825
f-3 : 0.001036
g0 : 0.000093 g : 0.000425
g+1 : 0.000089
g-1 : 0.000011
g+2 : 0.000047
g-2 : 0.000019
g+3 : 0.000046
g-3 : 0.000058
g+4 : 0.000031
g-4 : 0.000031
8 H s : 0.844866 s : 0.844866
pz : 0.011568 p : 0.044250
px : 0.013589
py : 0.019093
dz2 : 0.000936 d : 0.003769
dxz : 0.000680
dyz : 0.000366
dx2y2 : 0.000789
dxy : 0.000999
f0 : 0.000001 f : 0.000029
f+1 : 0.000008
f-1 : 0.000001
f+2 : 0.000003
f-2 : 0.000005
f+3 : 0.000006
f-3 : 0.000005
9 H s : 0.858598 s : 0.858598
pz : 0.015641 p : 0.045119
px : 0.011325
py : 0.018152
dz2 : 0.000779 d : 0.003798
dxz : 0.001441
dyz : 0.001421
dx2y2 : 0.000071
dxy : 0.000086
f0 : 0.000003 f : 0.000029
f+1 : 0.000010
f-1 : 0.000014
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
10 H s : 0.867095 s : 0.867095
pz : 0.014783 p : 0.043787
px : 0.012040
py : 0.016963
dz2 : 0.000675 d : 0.003858
dxz : 0.001531
dyz : 0.001427
dx2y2 : 0.000108
dxy : 0.000118
f0 : 0.000002 f : 0.000028
f+1 : 0.000010
f-1 : 0.000013
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
11 H s : 0.885731 s : 0.885731
pz : 0.015650 p : 0.044852
px : 0.012016
py : 0.017185
dz2 : 0.000709 d : 0.003985
dxz : 0.001566
dyz : 0.001468
dx2y2 : 0.000120
dxy : 0.000123
f0 : 0.000003 f : 0.000030
f+1 : 0.000011
f-1 : 0.000014
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
12 H s : 0.894046 s : 0.894046
pz : 0.016623 p : 0.048868
px : 0.014506
py : 0.017739
dz2 : 0.000734 d : 0.004035
dxz : 0.001580
dyz : 0.001464
dx2y2 : 0.000142
dxy : 0.000115
f0 : 0.000003 f : 0.000030
f+1 : 0.000011
f-1 : 0.000014
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.870653 s : 0.870653
pz : 0.015042 p : 0.045728
px : 0.012589
py : 0.018097
dz2 : 0.000683 d : 0.003932
dxz : 0.001512
dyz : 0.001484
dx2y2 : 0.000123
dxy : 0.000131
f0 : 0.000002 f : 0.000030
f+1 : 0.000011
f-1 : 0.000014
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.871155 s : 0.871155
pz : 0.013053 p : 0.045456
px : 0.013992
py : 0.018412
dz2 : 0.001175 d : 0.003946
dxz : 0.000586
dyz : 0.000591
dx2y2 : 0.000729
dxy : 0.000866
f0 : 0.000003 f : 0.000030
f+1 : 0.000007
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000005
f-3 : 0.000004
15 H s : 0.867624 s : 0.867624
pz : 0.012805 p : 0.047297
px : 0.016792
py : 0.017700
dz2 : 0.001224 d : 0.003929
dxz : 0.000601
dyz : 0.000603
dx2y2 : 0.000715
dxy : 0.000787
f0 : 0.000004 f : 0.000028
f+1 : 0.000006
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000004
f-3 : 0.000003
16 H s : 0.846734 s : 0.846734
pz : 0.014278 p : 0.044699
px : 0.011637
py : 0.018784
dz2 : 0.000842 d : 0.003774
dxz : 0.001322
dyz : 0.001367
dx2y2 : 0.000105
dxy : 0.000138
f0 : 0.000004 f : 0.000029
f+1 : 0.000007
f-1 : 0.000013
f+2 : 0.000001
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.856965 s : 0.856965
pz : 0.013434 p : 0.044756
px : 0.013173
py : 0.018149
dz2 : 0.001094 d : 0.003799
dxz : 0.000596
dyz : 0.000482
dx2y2 : 0.000745
dxy : 0.000883
f0 : 0.000003 f : 0.000029
f+1 : 0.000007
f-1 : 0.000001
f+2 : 0.000003
f-2 : 0.000005
f+3 : 0.000005
f-3 : 0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.264265
1 C : 0.043909
2 C : 0.082671
3 C : 0.079924
4 C : 0.076744
5 C : 0.079068
6 C : 0.047109
7 C : 0.267154
8 H : -0.112372
9 H : -0.109532
10 H : -0.082988
11 H : -0.078872
12 H : -0.085583
13 H : -0.079944
14 H : -0.081865
15 H : -0.089320
16 H : -0.111995
17 H : -0.108375
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.627349 s : 2.627349
pz : 0.964846 p : 2.742924
px : 0.987577
py : 0.790502
dz2 : 0.100381 d : 0.333332
dxz : 0.114359
dyz : 0.013411
dx2y2 : 0.056888
dxy : 0.048292
f0 : 0.003986 f : 0.030427
f+1 : 0.009637
f-1 : 0.000868
f+2 : 0.004842
f-2 : 0.003601
f+3 : 0.003474
f-3 : 0.004018
g0 : 0.000236 g : 0.001703
g+1 : 0.000099
g-1 : 0.000037
g+2 : 0.000293
g-2 : 0.000077
g+3 : 0.000217
g-3 : 0.000218
g+4 : 0.000263
g-4 : 0.000263
1 C s : 2.614687 s : 2.614687
pz : 0.957124 p : 2.747133
px : 0.998517
py : 0.791492
dz2 : 0.152454 d : 0.542847
dxz : 0.149689
dyz : 0.026191
dx2y2 : 0.102350
dxy : 0.112163
f0 : 0.004795 f : 0.048891
f+1 : 0.017191
f-1 : 0.001485
f+2 : 0.006769
f-2 : 0.006820
f+3 : 0.005932
f-3 : 0.005898
g0 : 0.000310 g : 0.002533
g+1 : 0.000177
g-1 : 0.000037
g+2 : 0.000415
g-2 : 0.000130
g+3 : 0.000362
g-3 : 0.000338
g+4 : 0.000416
g-4 : 0.000350
2 C s : 2.607776 s : 2.607776
pz : 0.952512 p : 2.727713
px : 0.989919
py : 0.785282
dz2 : 0.150270 d : 0.530322
dxz : 0.145371
dyz : 0.026313
dx2y2 : 0.100334
dxy : 0.108035
f0 : 0.004832 f : 0.049024
f+1 : 0.017361
f-1 : 0.001513
f+2 : 0.006554
f-2 : 0.006455
f+3 : 0.006173
f-3 : 0.006135
g0 : 0.000307 g : 0.002494
g+1 : 0.000180
g-1 : 0.000046
g+2 : 0.000402
g-2 : 0.000126
g+3 : 0.000352
g-3 : 0.000331
g+4 : 0.000406
g-4 : 0.000344
3 C s : 2.603448 s : 2.603448
pz : 0.955897 p : 2.734637
px : 0.990374
py : 0.788365
dz2 : 0.150447 d : 0.529918
dxz : 0.145973
dyz : 0.027113
dx2y2 : 0.099382
dxy : 0.107003
f0 : 0.004914 f : 0.049568
f+1 : 0.017453
f-1 : 0.001551
f+2 : 0.006676
f-2 : 0.006806
f+3 : 0.006102
f-3 : 0.006065
g0 : 0.000311 g : 0.002505
g+1 : 0.000183
g-1 : 0.000048
g+2 : 0.000400
g-2 : 0.000129
g+3 : 0.000355
g-3 : 0.000331
g+4 : 0.000407
g-4 : 0.000342
4 C s : 2.605685 s : 2.605685
pz : 0.953287 p : 2.737187
px : 0.992253
py : 0.791647
dz2 : 0.144234 d : 0.529644
dxz : 0.143420
dyz : 0.026164
dx2y2 : 0.103752
dxy : 0.112074
f0 : 0.005141 f : 0.048197
f+1 : 0.015802
f-1 : 0.001577
f+2 : 0.006954
f-2 : 0.006566
f+3 : 0.006066
f-3 : 0.006092
g0 : 0.000311 g : 0.002541
g+1 : 0.000163
g-1 : 0.000039
g+2 : 0.000406
g-2 : 0.000133
g+3 : 0.000377
g-3 : 0.000339
g+4 : 0.000420
g-4 : 0.000354
5 C s : 2.607899 s : 2.607899
pz : 0.962835 p : 2.737133
px : 0.983457
py : 0.790841
dz2 : 0.126321 d : 0.525705
dxz : 0.196702
dyz : 0.075097
dx2y2 : 0.061929
dxy : 0.065657
f0 : 0.007750 f : 0.047689
f+1 : 0.015546
f-1 : 0.006201
f+2 : 0.006400
f-2 : 0.004085
f+3 : 0.003572
f-3 : 0.004134
g0 : 0.000449 g : 0.002506
g+1 : 0.000321
g-1 : 0.000214
g+2 : 0.000377
g-2 : 0.000169
g+3 : 0.000219
g-3 : 0.000241
g+4 : 0.000259
g-4 : 0.000257
6 C s : 2.612330 s : 2.612330
pz : 0.963454 p : 2.749336
px : 0.994475
py : 0.791407
dz2 : 0.129140 d : 0.539583
dxz : 0.202601
dyz : 0.076532
dx2y2 : 0.064448
dxy : 0.066862
f0 : 0.008425 f : 0.049128
f+1 : 0.015402
f-1 : 0.006622
f+2 : 0.006751
f-2 : 0.003970
f+3 : 0.003659
f-3 : 0.004298
g0 : 0.000450 g : 0.002513
g+1 : 0.000296
g-1 : 0.000221
g+2 : 0.000361
g-2 : 0.000167
g+3 : 0.000221
g-3 : 0.000239
g+4 : 0.000284
g-4 : 0.000273
7 C s : 2.627054 s : 2.627054
pz : 0.967605 p : 2.738339
px : 0.983139
py : 0.787595
dz2 : 0.083774 d : 0.335189
dxz : 0.130856
dyz : 0.013536
dx2y2 : 0.057089
dxy : 0.049934
f0 : 0.004151 f : 0.030555
f+1 : 0.008793
f-1 : 0.001237
f+2 : 0.005522
f-2 : 0.003151
f+3 : 0.003513
f-3 : 0.004188
g0 : 0.000232 g : 0.001709
g+1 : 0.000087
g-1 : 0.000021
g+2 : 0.000282
g-2 : 0.000087
g+3 : 0.000236
g-3 : 0.000223
g+4 : 0.000274
g-4 : 0.000265
8 H s : 0.814147 s : 0.814147
pz : 0.076561 p : 0.238709
px : 0.090173
py : 0.071975
dz2 : 0.013643 d : 0.057915
dxz : 0.013206
dyz : 0.005816
dx2y2 : 0.012179
dxy : 0.013070
f0 : 0.000118 f : 0.001601
f+1 : 0.000463
f-1 : 0.000052
f+2 : 0.000245
f-2 : 0.000251
f+3 : 0.000250
f-3 : 0.000223
9 H s : 0.811492 s : 0.811492
pz : 0.115837 p : 0.238371
px : 0.056038
py : 0.066495
dz2 : 0.016858 d : 0.058078
dxz : 0.021578
dyz : 0.018596
dx2y2 : 0.000482
dxy : 0.000564
f0 : 0.000428 f : 0.001591
f+1 : 0.000574
f-1 : 0.000511
f+2 : 0.000032
f-2 : 0.000044
f+3 : 0.000000
f-3 : 0.000001
10 H s : 0.794212 s : 0.794212
pz : 0.116619 p : 0.228029
px : 0.051794
py : 0.059616
dz2 : 0.017827 d : 0.059139
dxz : 0.021980
dyz : 0.018221
dx2y2 : 0.000539
dxy : 0.000572
f0 : 0.000446 f : 0.001609
f+1 : 0.000599
f-1 : 0.000505
f+2 : 0.000024
f-2 : 0.000034
f+3 : 0.000001
f-3 : 0.000000
11 H s : 0.789940 s : 0.789940
pz : 0.117054 p : 0.227803
px : 0.050475
py : 0.060274
dz2 : 0.017931 d : 0.059508
dxz : 0.022065
dyz : 0.018521
dx2y2 : 0.000486
dxy : 0.000506
f0 : 0.000444 f : 0.001621
f+1 : 0.000604
f-1 : 0.000518
f+2 : 0.000023
f-2 : 0.000031
f+3 : 0.000001
f-3 : 0.000001
12 H s : 0.786500 s : 0.786500
pz : 0.118334 p : 0.237544
px : 0.057612
py : 0.061598
dz2 : 0.017888 d : 0.059911
dxz : 0.022302
dyz : 0.018642
dx2y2 : 0.000589
dxy : 0.000491
f0 : 0.000439 f : 0.001628
f+1 : 0.000613
f-1 : 0.000523
f+2 : 0.000022
f-2 : 0.000029
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.788461 s : 0.788461
pz : 0.115417 p : 0.230006
px : 0.051938
py : 0.062651
dz2 : 0.018002 d : 0.059842
dxz : 0.021932
dyz : 0.018652
dx2y2 : 0.000620
dxy : 0.000635
f0 : 0.000453 f : 0.001635
f+1 : 0.000596
f-1 : 0.000521
f+2 : 0.000028
f-2 : 0.000036
f+3 : 0.000001
f-3 : 0.000001
14 H s : 0.790114 s : 0.790114
pz : 0.077126 p : 0.230273
px : 0.086178
py : 0.066969
dz2 : 0.016407 d : 0.059841
dxz : 0.013381
dyz : 0.007824
dx2y2 : 0.010969
dxy : 0.011260
f0 : 0.000194 f : 0.001638
f+1 : 0.000455
f-1 : 0.000082
f+2 : 0.000276
f-2 : 0.000295
f+3 : 0.000180
f-3 : 0.000157
15 H s : 0.791440 s : 0.791440
pz : 0.080165 p : 0.236829
px : 0.092363
py : 0.064301
dz2 : 0.016997 d : 0.059435
dxz : 0.013122
dyz : 0.008149
dx2y2 : 0.010628
dxy : 0.010539
f0 : 0.000221 f : 0.001616
f+1 : 0.000437
f-1 : 0.000090
f+2 : 0.000274
f-2 : 0.000289
f+3 : 0.000163
f-3 : 0.000143
16 H s : 0.814258 s : 0.814258
pz : 0.112752 p : 0.238293
px : 0.057461
py : 0.068080
dz2 : 0.017086 d : 0.057845
dxz : 0.020402
dyz : 0.017998
dx2y2 : 0.001127
dxy : 0.001232
f0 : 0.000452 f : 0.001599
f+1 : 0.000509
f-1 : 0.000472
f+2 : 0.000073
f-2 : 0.000089
f+3 : 0.000002
f-3 : 0.000003
17 H s : 0.810887 s : 0.810887
pz : 0.083521 p : 0.237868
px : 0.085272
py : 0.069075
dz2 : 0.015751 d : 0.058030
dxz : 0.012423
dyz : 0.007440
dx2y2 : 0.011072
dxy : 0.011344
f0 : 0.000177 f : 0.001589
f+1 : 0.000432
f-1 : 0.000068
f+2 : 0.000266
f-2 : 0.000280
f+3 : 0.000195
f-3 : 0.000171
*****************************
* 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 6.2147 6.0000 -0.2147 3.9046 3.9046 -0.0000
1 C 6.0634 6.0000 -0.0634 3.9473 3.9473 0.0000
2 C 6.0710 6.0000 -0.0710 3.9653 3.9653 -0.0000
3 C 6.0779 6.0000 -0.0779 3.9722 3.9722 -0.0000
4 C 6.0562 6.0000 -0.0562 3.9260 3.9260 0.0000
5 C 6.0679 6.0000 -0.0679 3.9300 3.9300 0.0000
6 C 6.0783 6.0000 -0.0783 3.9600 3.9600 -0.0000
7 C 6.2132 6.0000 -0.2132 3.9004 3.9004 -0.0000
8 H 0.8929 1.0000 0.1071 1.0244 1.0244 -0.0000
9 H 0.9075 1.0000 0.0925 1.0381 1.0381 -0.0000
10 H 0.9148 1.0000 0.0852 1.0335 1.0335 0.0000
11 H 0.9346 1.0000 0.0654 1.0509 1.0509 -0.0000
12 H 0.9470 1.0000 0.0530 1.0678 1.0678 0.0000
13 H 0.9203 1.0000 0.0797 1.0403 1.0403 0.0000
14 H 0.9206 1.0000 0.0794 1.0403 1.0403 0.0000
15 H 0.9189 1.0000 0.0811 1.0419 1.0419 -0.0000
16 H 0.8952 1.0000 0.1048 1.0293 1.0293 -0.0000
17 H 0.9055 1.0000 0.0945 1.0390 1.0390 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.7072 B( 0-C , 8-H ) : 0.9829 B( 0-C , 9-H ) : 0.9961
B( 1-C , 2-C ) : 1.1703 B( 1-C , 10-H ) : 0.9871 B( 2-C , 3-C ) : 1.5913
B( 2-C , 11-H ) : 0.9930 B( 3-C , 4-C ) : 1.2021 B( 3-C , 12-H ) : 0.9957
B( 4-C , 5-C ) : 1.5553 B( 4-C , 13-H ) : 0.9978 B( 5-C , 6-C ) : 1.1811
B( 5-C , 14-H ) : 0.9949 B( 6-C , 7-C ) : 1.7114 B( 6-C , 15-H ) : 0.9902
B( 7-C , 16-H ) : 0.9892 B( 7-C , 17-H ) : 0.9913
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 42 sec
Total time .... 42.419 sec
Sum of individual times .... 40.839 sec ( 96.3%)
SCF preparation .... 0.561 sec ( 1.3%)
Fock matrix formation .... 35.356 sec ( 83.3%)
Startup .... 0.160 sec ( 0.5% of F)
Split-RI-J .... 29.175 sec ( 82.5% of F)
XC integration .... 6.932 sec ( 19.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.093 sec ( 15.8% of XC)
Density eval. .... 2.089 sec ( 30.1% of XC)
XC-Functional eval. .... 0.048 sec ( 0.7% of XC)
XC-Potential eval. .... 3.226 sec ( 46.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.545 sec ( 1.3%)
Total Energy calculation .... 0.218 sec ( 0.5%)
Population analysis .... 0.166 sec ( 0.4%)
Orbital Transformation .... 0.532 sec ( 1.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.862 sec ( 4.4%)
SOSCF solution .... 1.597 sec ( 3.8%)
Finished LeanSCF after 42.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 123.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1110
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 ( 10 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 10 nuclei)
Geometric perturbations ... NO ( 18 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0298, 0.0153, 0.4509)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 1.7 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.5 sec)
Property integrals calculated in 3.4 sec
Maximum memory used throughout the entire PROPINT-calculation: 127.7 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.515410799926
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1110
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 ... -0.029806 0.015274 0.450914
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 54 perturbations)
Nucleus-orbit perturbations ... YES ( 21 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 49 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 21
Total number of triplet perturbations ... 49
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 ... 1110
Dimension of the CPSCF-problem ... 31349
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 21
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.9255e-17 ( 0.7 sec 21/ 21 done)
CP-SCF equations solved in 0.7 sec
Response densities calculated in 0.5 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1110
Dimension of the CPSCF-problem ... 31349
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 49
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5242e-01 ( 8.0 sec 0/ 49 done)
ITERATION 1: ||err||_max = 1.0793e-01 ( 7.9 sec 0/ 49 done)
ITERATION 2: ||err||_max = 4.0385e-02 ( 8.2 sec 0/ 49 done)
ITERATION 3: ||err||_max = 9.1415e-03 ( 8.2 sec 0/ 49 done)
ITERATION 4: ||err||_max = 1.5697e-03 ( 8.0 sec 10/ 49 done)
ITERATION 5: ||err||_max = 3.4265e-04 ( 6.6 sec 35/ 49 done)
ITERATION 6: ||err||_max = 5.3065e-05 ( 2.4 sec 49/ 49 done)
CP-SCF equations solved in 49.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1027.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1110
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 ... -0.029806 0.015274 0.450914
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 ( 10 nuclei, 30 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 : -310.5154107999255757 Eh
Basis : AO
X Y Z
Electronic contribution: -0.283488910 0.147049856 0.728795566
Nuclear contribution : 0.290752590 -0.148998353 -0.734378835
-----------------------------------------
Total Dipole Moment : 0.007263680 -0.001948497 -0.005583269
-----------------------------------------
Magnitude (a.u.) : 0.009366460
Magnitude (Debye) : 0.023807650
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.302266 0.021754 0.020293
Rotational constants in MHz : 9061.712767 652.164868 608.380346
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.006141 -0.007058 -0.000448
x,y,z [Debye]: -0.015610 -0.017939 -0.001140
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 30
----
Number of nuclear pairs to calculate DSO terms: 30
Number of nuclear pairs to calculate PSO terms: 30
Number of nuclear pairs to calculate FC terms: 30
Number of nuclear pairs to calculate SD terms: 30
Number of nuclear pairs to calculate SD/FC terms: 30
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.2 sec)
Processing PSO nuclear pairs ... done ( 1.1 sec)
Processing SD/FC nuclear pairs ... done ( 2.1 sec)
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.9575 -0.0822 -1.0748
-1.0887 -6.3849 1.3573
-10.1027 3.5889 2.9861
Paramagnetic contribution to J (Hz):
7.2210 -0.3151 0.8139
0.5461 5.3403 -0.9311
8.5392 -2.8407 -0.9677
Fermi-contact contribution to J (Hz):
2.5220 0.0000 0.0000
0.0000 2.5220 0.0000
0.0000 0.0000 2.5220
Spin-dipolar contribution to J (Hz):
0.7717 -0.0849 1.2777
-0.3420 -0.0921 -0.2258
-1.0217 0.3425 0.6576
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.7197 1.2758 -0.3603
1.2758 3.2362 -0.4824
-0.3603 -0.4824 -1.5167
Total spin-spin coupling tensor J (Hz):
1.8375 0.7935 0.6565
0.3912 4.6215 -0.2820
-2.9456 0.6084 3.6813
Diagonalized JT*J matrix:
J[8,9](DSO) -8.260 -6.804 4.708 iso= -3.452
J[8,9](PSO) 8.387 5.578 -2.371 iso= 3.865
J[8,9](FC) 2.522 2.522 2.522 iso= 2.522
J[8,9](SD) 0.862 -0.151 0.626 iso= 0.446
J[8,9](SD/FC) -2.058 3.605 -1.547 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 1.452 4.750 3.938 iso= 3.380
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4692
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.8159 -0.9124 -0.5488
-0.1521 -1.5798 0.0894
6.2738 -1.5972 -2.0426
Paramagnetic contribution to J (Hz):
-1.3330 0.7949 1.6293
-0.0239 1.1118 -0.3789
-5.7191 1.4377 1.3622
Fermi-contact contribution to J (Hz):
10.5490 0.0000 0.0000
0.0000 10.5490 0.0000
0.0000 0.0000 10.5490
Spin-dipolar contribution to J (Hz):
0.1216 -0.0999 -0.3121
-0.0133 -0.1250 0.1002
0.4591 -0.0906 0.0639
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1868 0.0533 -0.2903
0.0533 0.1580 0.0565
-0.2903 0.0565 0.0287
Total spin-spin coupling tensor J (Hz):
10.9667 -0.1642 0.4781
-0.1361 10.1139 -0.1328
0.7235 -0.1935 9.9612
Diagonalized JT*J matrix:
J[8,10](DSO) -3.628 -1.627 3.449 iso= -0.602
J[8,10](PSO) 2.503 1.148 -2.510 iso= 0.380
J[8,10](FC) 10.549 10.549 10.549 iso= 10.549
J[8,10](SD) 0.024 -0.140 0.176 iso= 0.020
J[8,10](SD/FC) 0.216 0.165 -0.380 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) 9.664 10.095 11.283 iso= 10.347
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8191
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7698 -0.6023 -1.1411
-0.8127 -2.4470 0.3944
-3.0252 0.8600 -1.6859
Paramagnetic contribution to J (Hz):
0.8629 0.5353 1.0468
0.7445 2.3307 -0.3748
2.9203 -0.8378 1.5169
Fermi-contact contribution to J (Hz):
-0.9241 0.0000 0.0000
0.0000 -0.9241 0.0000
0.0000 0.0000 -0.9241
Spin-dipolar contribution to J (Hz):
0.0141 0.0099 0.1270
-0.0165 -0.0025 -0.0275
-0.1083 0.0305 0.0307
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1534 0.1442 0.3259
0.1442 0.2322 -0.1206
0.3259 -0.1206 -0.0788
Total spin-spin coupling tensor J (Hz):
-0.9704 0.0871 0.3585
0.0595 -0.8107 -0.1286
0.1126 -0.0679 -1.1412
Diagonalized JT*J matrix:
J[8,11](DSO) -2.692 -2.889 0.678 iso= -1.634
J[8,11](PSO) 2.557 2.822 -0.668 iso= 1.570
J[8,11](FC) -0.924 -0.924 -0.924 iso= -0.924
J[8,11](SD) -0.003 0.028 0.018 iso= 0.014
J[8,11](SD/FC) 0.281 0.156 -0.437 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) -0.782 -0.808 -1.333 iso= -0.974
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7728
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3618 -0.4459 -0.4312
-0.2155 -1.1849 0.0860
1.6343 -0.4246 -1.4328
Paramagnetic contribution to J (Hz):
-0.2346 0.4038 0.4634
0.1730 1.1377 -0.0866
-1.6059 0.4250 1.4410
Fermi-contact contribution to J (Hz):
0.7509 0.0000 0.0000
0.0000 0.7509 0.0000
0.0000 0.0000 0.7509
Spin-dipolar contribution to J (Hz):
-0.0661 -0.0058 -0.2159
0.0433 0.0029 0.0442
0.2228 -0.0644 -0.0747
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1910 0.0456 -0.2463
0.0456 0.0998 0.0597
-0.2463 0.0597 0.0908
Total spin-spin coupling tensor J (Hz):
0.6209 -0.0024 -0.4300
0.0463 0.8063 0.1033
0.0049 -0.0043 0.7752
Diagonalized JT*J matrix:
J[8,12](DSO) 0.559 -1.248 -1.567 iso= -0.752
J[8,12](PSO) -0.424 1.190 1.578 iso= 0.781
J[8,12](FC) 0.751 0.751 0.751 iso= 0.751
J[8,12](SD) -0.067 0.009 -0.079 iso= -0.046
J[8,12](SD/FC) -0.342 0.104 0.237 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,12](Total) 0.477 0.806 0.919 iso= 0.734
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1166
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.9767 0.2112 2.2866
0.2938 -5.2154 0.0993
3.0295 -0.0840 0.8099
Paramagnetic contribution to J (Hz):
4.8803 -0.2185 -1.9010
-0.2903 4.9004 -0.2255
-2.5463 -0.0662 -1.3864
Fermi-contact contribution to J (Hz):
17.7598 0.0000 0.0000
0.0000 17.7598 0.0000
0.0000 0.0000 17.7598
Spin-dipolar contribution to J (Hz):
0.3604 -0.0996 0.0013
-0.1113 -0.0142 0.0248
-0.1024 0.0503 0.1776
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1612 0.3581 -0.3472
0.3581 0.3733 0.1227
-0.3472 0.1227 0.7879
Total spin-spin coupling tensor J (Hz):
16.8625 0.2510 0.0396
0.2503 17.8038 0.0214
0.0336 0.0228 18.1488
Diagonalized JT*J matrix:
J[9,10](DSO) -5.221 -5.154 0.993 iso= -3.127
J[9,10](PSO) 5.092 4.854 -1.552 iso= 2.798
J[9,10](FC) 17.760 17.760 17.760 iso= 17.760
J[9,10](SD) 0.390 -0.044 0.178 iso= 0.175
J[9,10](SD/FC) -1.222 0.448 0.774 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 16.799 17.863 18.153 iso= 17.605
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8974 -0.1264 2.4452
-0.7529 1.3794 -0.8084
-3.1711 0.5802 -0.5443
Paramagnetic contribution to J (Hz):
-2.2034 -0.1472 -2.5555
0.4923 -1.6764 0.8218
3.1772 -0.5957 0.0561
Fermi-contact contribution to J (Hz):
-0.8565 0.0000 0.0000
0.0000 -0.8565 0.0000
0.0000 0.0000 -0.8565
Spin-dipolar contribution to J (Hz):
-0.0036 -0.0158 -0.1286
0.0135 -0.0106 0.0307
0.1331 -0.0338 -0.0161
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7034 -0.1955 -0.0519
-0.1955 -0.0303 -0.0541
-0.0519 -0.0541 -0.6730
Total spin-spin coupling tensor J (Hz):
0.5373 -0.4849 -0.2908
-0.4426 -1.1945 -0.0101
0.0872 -0.1034 -2.0338
Diagonalized JT*J matrix:
J[9,11](DSO) 2.906 1.283 -0.457 iso= 1.244
J[9,11](PSO) -2.169 -1.646 -0.008 iso= -1.275
J[9,11](FC) -0.857 -0.857 -0.857 iso= -0.857
J[9,11](SD) -0.003 -0.011 -0.017 iso= -0.010
J[9,11](SD/FC) 0.728 -0.072 -0.656 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 0.606 -1.302 -1.994 iso= -0.897
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6881
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9786 -0.0373 1.4897
-0.0130 -1.8235 -0.2266
1.7057 -0.2801 -0.5311
Paramagnetic contribution to J (Hz):
1.0503 0.0106 -1.4180
-0.0136 1.7613 0.2239
-1.6332 0.2772 0.5979
Fermi-contact contribution to J (Hz):
0.7538 0.0000 0.0000
0.0000 0.7538 0.0000
0.0000 0.0000 0.7538
Spin-dipolar contribution to J (Hz):
0.1900 -0.0419 0.0502
-0.0507 0.0112 0.0113
-0.0284 0.0307 0.2091
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5559 0.1719 0.0587
0.1719 0.0723 0.0275
0.0587 0.0275 0.4836
Total spin-spin coupling tensor J (Hz):
0.4596 0.1034 0.1806
0.0946 0.7751 0.0361
0.1027 0.0554 1.5133
Diagonalized JT*J matrix:
J[9,12](DSO) -1.314 -1.801 -0.217 iso= -1.111
J[9,12](PSO) 1.377 1.733 0.299 iso= 1.137
J[9,12](FC) 0.754 0.754 0.754 iso= 0.754
J[9,12](SD) 0.200 -0.003 0.213 iso= 0.137
J[9,12](SD/FC) -0.600 0.112 0.488 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) 0.417 0.795 1.536 iso= 0.916
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9834
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5695 -0.0818 0.9243
-0.3169 -0.1309 -0.2760
-1.1907 0.2468 -0.6058
Paramagnetic contribution to J (Hz):
-0.4685 0.0439 -0.9363
0.2795 0.0938 0.2798
1.1829 -0.2440 0.5668
Fermi-contact contribution to J (Hz):
-0.2257 0.0000 0.0000
0.0000 -0.2257 0.0000
0.0000 0.0000 -0.2257
Spin-dipolar contribution to J (Hz):
-0.0552 0.0148 0.0024
0.0149 -0.0004 -0.0037
0.0035 -0.0040 -0.0244
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1436 -0.0460 -0.0215
-0.0460 -0.0221 -0.0046
-0.0215 -0.0046 -0.1215
Total spin-spin coupling tensor J (Hz):
-0.0362 -0.0690 -0.0311
-0.0685 -0.2853 -0.0045
-0.0258 -0.0058 -0.4107
Diagonalized JT*J matrix:
J[9,13](DSO) 0.633 -0.178 -0.622 iso= -0.056
J[9,13](PSO) -0.522 0.132 0.582 iso= 0.064
J[9,13](FC) -0.226 -0.226 -0.226 iso= -0.226
J[9,13](SD) -0.059 0.004 -0.024 iso= -0.027
J[9,13](SD/FC) 0.157 -0.033 -0.124 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) -0.017 -0.302 -0.414 iso= -0.244
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.5505 0.0050 -1.7479
-0.0117 -4.6126 1.1399
-1.8960 1.1758 1.6016
Paramagnetic contribution to J (Hz):
5.3527 -0.0586 1.4317
-0.0410 4.3661 -1.0300
1.5869 -1.0677 -1.5887
Fermi-contact contribution to J (Hz):
12.1464 0.0000 0.0000
0.0000 12.1464 0.0000
0.0000 0.0000 12.1464
Spin-dipolar contribution to J (Hz):
-0.0141 0.0165 0.0617
0.0139 0.0182 -0.0283
0.0392 -0.0227 -0.0914
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4823 0.2838 0.5032
0.2838 0.3551 -0.1590
0.5032 -0.1590 0.1275
Total spin-spin coupling tensor J (Hz):
11.4522 0.2467 0.2486
0.2449 12.2733 -0.0773
0.2333 -0.0736 12.1954
Diagonalized JT*J matrix:
J[10,11](DSO) -3.858 0.039 -4.742 iso= -2.854
J[10,11](PSO) 3.872 -0.213 4.471 iso= 2.710
J[10,11](FC) 12.146 12.146 12.146 iso= 12.146
J[10,11](SD) -0.054 -0.058 0.025 iso= -0.029
J[10,11](SD/FC) -0.795 0.352 0.443 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 11.312 12.267 12.342 iso= 11.974
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4608
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1960 -0.6861 -3.1122
-0.0357 1.8922 0.5466
2.7202 -0.8951 -0.1750
Paramagnetic contribution to J (Hz):
-2.4537 0.4075 3.1025
-0.2516 -2.2029 -0.5596
-2.8081 0.9014 -0.3436
Fermi-contact contribution to J (Hz):
-0.6644 0.0000 0.0000
0.0000 -0.6644 0.0000
0.0000 0.0000 -0.6644
Spin-dipolar contribution to J (Hz):
0.0402 0.0006 0.1264
-0.0276 -0.0135 -0.0253
-0.1244 0.0364 0.0397
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7101 -0.2136 -0.0519
-0.2136 -0.0963 -0.0393
-0.0519 -0.0393 -0.6138
Total spin-spin coupling tensor J (Hz):
0.8282 -0.4915 0.0648
-0.5285 -1.0849 -0.0776
-0.2642 0.0034 -1.7571
Diagonalized JT*J matrix:
J[10,12](DSO) 3.172 1.823 -0.081 iso= 1.638
J[10,12](PSO) -2.408 -2.203 -0.390 iso= -1.667
J[10,12](FC) -0.664 -0.664 -0.664 iso= -0.664
J[10,12](SD) 0.043 -0.017 0.040 iso= 0.022
J[10,12](SD/FC) 0.708 -0.144 -0.564 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 0.851 -1.206 -1.659 iso= -0.671
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7004
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4283 -0.2434 -1.4880
-0.2511 -1.6199 0.5429
-1.5640 0.5623 -0.1668
Paramagnetic contribution to J (Hz):
1.4629 0.2098 1.4093
0.2178 1.5659 -0.5127
1.4879 -0.5328 0.1977
Fermi-contact contribution to J (Hz):
0.1760 0.0000 0.0000
0.0000 0.1760 0.0000
0.0000 0.0000 0.1760
Spin-dipolar contribution to J (Hz):
0.0264 -0.0019 0.0008
-0.0023 0.0189 -0.0006
-0.0041 0.0006 0.0149
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2156 0.0853 0.0021
0.0853 0.1057 -0.0024
0.0021 -0.0024 0.1100
Total spin-spin coupling tensor J (Hz):
0.0214 0.0499 -0.0758
0.0498 0.2467 0.0271
-0.0781 0.0277 0.3318
Diagonalized JT*J matrix:
J[10,13](DSO) -2.004 -1.742 0.531 iso= -1.072
J[10,13](PSO) 2.010 1.677 -0.461 iso= 1.076
J[10,13](FC) 0.176 0.176 0.176 iso= 0.176
J[10,13](SD) 0.026 0.018 0.016 iso= 0.020
J[10,13](SD/FC) -0.216 0.127 0.089 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.008 0.256 0.352 iso= 0.200
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5121
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7771 -0.1171 -1.0752
0.1194 0.7805 0.2063
1.0436 -0.3184 0.2478
Paramagnetic contribution to J (Hz):
-0.6534 0.0770 1.1160
-0.1616 -0.8276 -0.2171
-1.0221 0.3124 -0.3106
Fermi-contact contribution to J (Hz):
0.0394 0.0000 0.0000
0.0000 0.0394 0.0000
0.0000 0.0000 0.0394
Spin-dipolar contribution to J (Hz):
0.0114 0.0020 0.0179
-0.0014 0.0110 -0.0060
-0.0127 0.0016 -0.0034
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0585 -0.0175 -0.0006
-0.0175 -0.0080 -0.0042
-0.0006 -0.0042 -0.0505
Total spin-spin coupling tensor J (Hz):
0.2330 -0.0556 0.0581
-0.0611 -0.0048 -0.0210
0.0081 -0.0086 -0.0773
Diagonalized JT*J matrix:
J[10,15](DSO) 0.787 0.277 0.741 iso= 0.602
J[10,15](PSO) -0.844 -0.343 -0.605 iso= -0.597
J[10,15](FC) 0.039 0.039 0.039 iso= 0.039
J[10,15](SD) 0.011 -0.004 0.012 iso= 0.006
J[10,15](SD/FC) -0.012 -0.044 0.056 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) -0.018 -0.075 0.243 iso= 0.050
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1019
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2192 0.3776 2.5865
0.3884 -4.9492 0.0613
2.6825 0.0374 1.4203
Paramagnetic contribution to J (Hz):
5.0810 -0.3698 -2.1859
-0.3783 4.6455 -0.1861
-2.2618 -0.1673 -1.9388
Fermi-contact contribution to J (Hz):
15.1988 0.0000 0.0000
0.0000 15.1988 0.0000
0.0000 0.0000 15.1988
Spin-dipolar contribution to J (Hz):
0.2990 -0.0841 -0.0313
-0.0869 -0.0031 0.0306
-0.0553 0.0365 0.1725
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1069 0.3280 -0.4865
0.3280 0.3788 0.1513
-0.4865 0.1513 0.7282
Total spin-spin coupling tensor J (Hz):
14.2528 0.2517 -0.1173
0.2512 15.2709 0.0570
-0.1211 0.0579 15.5811
Diagonalized JT*J matrix:
J[11,12](DSO) -4.851 -4.860 0.963 iso= -2.916
J[11,12](PSO) 4.775 4.573 -1.560 iso= 2.596
J[11,12](FC) 15.199 15.199 15.199 iso= 15.199
J[11,12](SD) 0.311 -0.028 0.185 iso= 0.156
J[11,12](SD/FC) -1.252 0.443 0.809 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 14.182 15.327 15.596 iso= 15.035
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4457
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2662 -0.0562 2.7293
-0.7151 1.8810 -0.9025
-3.1974 0.5613 -0.2489
Paramagnetic contribution to J (Hz):
-2.5026 -0.2395 -2.8283
0.4295 -2.1983 0.9105
3.1882 -0.5755 -0.2871
Fermi-contact contribution to J (Hz):
-0.7621 0.0000 0.0000
0.0000 -0.7621 0.0000
0.0000 0.0000 -0.7621
Spin-dipolar contribution to J (Hz):
0.0265 -0.0240 -0.1373
0.0066 -0.0098 0.0359
0.1406 -0.0324 0.0120
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7653 -0.2252 -0.0614
-0.2252 -0.0834 -0.0458
-0.0614 -0.0458 -0.6819
Total spin-spin coupling tensor J (Hz):
0.7934 -0.5448 -0.2977
-0.5042 -1.1727 -0.0019
0.0700 -0.0924 -1.9681
Diagonalized JT*J matrix:
J[11,13](DSO) 3.244 1.805 -0.151 iso= 1.633
J[11,13](PSO) -2.448 -2.194 -0.346 iso= -1.663
J[11,13](FC) -0.762 -0.762 -0.762 iso= -0.762
J[11,13](SD) 0.028 -0.012 0.012 iso= 0.010
J[11,13](SD/FC) 0.779 -0.133 -0.646 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 0.841 -1.296 -1.893 iso= -0.782
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7143
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5537 -0.2273 1.6106
-0.4895 -1.0188 -0.4406
-0.7378 0.1410 -1.4658
Paramagnetic contribution to J (Hz):
-0.4182 0.1824 -1.5842
0.4422 0.9733 0.4428
0.7420 -0.1333 1.4871
Fermi-contact contribution to J (Hz):
0.8347 0.0000 0.0000
0.0000 0.8347 0.0000
0.0000 0.0000 0.8347
Spin-dipolar contribution to J (Hz):
-0.0159 0.0292 0.2113
-0.0180 0.0062 -0.0553
-0.2134 0.0499 -0.0195
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2242 0.0471 -0.2197
0.0471 0.0601 0.0657
-0.2197 0.0657 0.1641
Total spin-spin coupling tensor J (Hz):
0.7301 0.0314 0.0180
-0.0182 0.8556 0.0127
-0.4289 0.1233 1.0005
Diagonalized JT*J matrix:
J[11,14](DSO) 0.326 -1.091 -1.166 iso= -0.644
J[11,14](PSO) -0.210 1.033 1.219 iso= 0.681
J[11,14](FC) 0.835 0.835 0.835 iso= 0.835
J[11,14](SD) -0.019 0.008 -0.019 iso= -0.010
J[11,14](SD/FC) -0.310 0.064 0.245 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 0.622 0.850 1.115 iso= 0.862
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9315
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3319 0.1343 0.9535
0.1649 -1.2675 -0.0568
1.2284 -0.1248 0.3875
Paramagnetic contribution to J (Hz):
1.3499 -0.1418 -0.8758
-0.1744 1.2216 0.0488
-1.1678 0.1211 -0.3332
Fermi-contact contribution to J (Hz):
-0.0792 0.0000 0.0000
0.0000 -0.0792 0.0000
0.0000 0.0000 -0.0792
Spin-dipolar contribution to J (Hz):
-0.0071 0.0000 -0.0369
0.0079 0.0089 0.0117
0.0333 -0.0058 0.0327
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0928 0.0334 0.0046
0.0334 0.0306 0.0011
0.0046 0.0011 0.0622
Total spin-spin coupling tensor J (Hz):
-0.1611 0.0259 0.0455
0.0318 -0.0856 0.0048
0.0985 -0.0084 0.0699
Diagonalized JT*J matrix:
J[11,15](DSO) -1.220 0.429 -1.421 iso= -0.737
J[11,15](PSO) 1.173 -0.372 1.438 iso= 0.746
J[11,15](FC) -0.079 -0.079 -0.079 iso= -0.079
J[11,15](SD) 0.010 0.033 -0.008 iso= 0.012
J[11,15](SD/FC) 0.039 0.062 -0.101 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -0.078 0.073 -0.172 iso= -0.059
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1357
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.5554 0.0215 -1.8329
0.0083 -4.5160 1.1599
-1.9629 1.1958 1.7223
Paramagnetic contribution to J (Hz):
5.3624 -0.0760 1.5146
-0.0647 4.2719 -1.0520
1.6272 -1.0831 -1.7280
Fermi-contact contribution to J (Hz):
13.2031 0.0000 0.0000
0.0000 13.2031 0.0000
0.0000 0.0000 13.2031
Spin-dipolar contribution to J (Hz):
0.0116 0.0074 0.0544
0.0064 0.0135 -0.0246
0.0440 -0.0218 -0.0812
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4912 0.2855 0.4984
0.2855 0.3562 -0.1571
0.4984 -0.1571 0.1352
Total spin-spin coupling tensor J (Hz):
12.5306 0.2384 0.2345
0.2355 13.3288 -0.0738
0.2068 -0.0662 13.2514
Diagonalized JT*J matrix:
J[12,13](DSO) -3.907 0.201 -4.643 iso= -2.783
J[12,13](PSO) 3.925 -0.392 4.373 iso= 2.635
J[12,13](FC) 13.203 13.203 13.203 iso= 13.203
J[12,13](SD) -0.025 -0.049 0.018 iso= -0.019
J[12,13](SD/FC) -0.793 0.349 0.444 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 12.403 13.314 13.395 iso= 13.037
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8780
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9320 -0.7703 -2.9248
-0.6518 -2.4663 0.8549
-1.8719 0.5946 -1.5563
Paramagnetic contribution to J (Hz):
0.9878 0.7182 2.8512
0.5933 2.3615 -0.8397
1.7397 -0.5648 1.4081
Fermi-contact contribution to J (Hz):
-1.0885 0.0000 0.0000
0.0000 -1.0885 0.0000
0.0000 0.0000 -1.0885
Spin-dipolar contribution to J (Hz):
-0.0227 -0.0032 -0.0801
0.0151 -0.0013 0.0207
0.0829 -0.0194 0.0095
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1529 0.1267 0.2177
0.1267 0.2204 -0.0907
0.2177 -0.0907 -0.0673
Total spin-spin coupling tensor J (Hz):
-1.2084 0.0714 0.0641
0.0833 -0.9743 -0.0548
0.1684 -0.0804 -1.2946
Diagonalized JT*J matrix:
J[12,14](DSO) -2.723 -3.486 1.255 iso= -1.652
J[12,14](PSO) 2.602 3.368 -1.213 iso= 1.586
J[12,14](FC) -1.089 -1.089 -1.089 iso= -1.089
J[12,14](SD) 0.000 -0.010 -0.005 iso= -0.005
J[12,14](SD/FC) 0.262 0.086 -0.347 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) -0.948 -1.131 -1.399 iso= -1.159
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1663
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3199 -0.0831 -2.0686
0.4833 3.8323 0.3323
2.9987 -0.9262 2.2872
Paramagnetic contribution to J (Hz):
-2.5066 -0.1973 2.6808
-0.7615 -4.3683 -0.4582
-2.3673 0.7956 -2.6437
Fermi-contact contribution to J (Hz):
-0.2175 0.0000 0.0000
0.0000 -0.2175 0.0000
0.0000 0.0000 -0.2175
Spin-dipolar contribution to J (Hz):
-0.0700 0.0423 0.1949
0.0028 0.0050 -0.0641
-0.1430 0.0207 -0.1446
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.9117 -0.2851 0.6930
-0.2851 -0.4924 -0.1571
0.6930 -0.1571 -0.4188
Total spin-spin coupling tensor J (Hz):
1.4374 -0.5232 1.5000
-0.5606 -1.2409 -0.3469
1.1814 -0.2669 -1.1373
Diagonalized JT*J matrix:
J[12,15](DSO) 3.915 2.199 3.325 iso= 3.146
J[12,15](PSO) -4.506 -2.627 -2.385 iso= -3.173
J[12,15](FC) -0.217 -0.217 -0.217 iso= -0.217
J[12,15](SD) 0.013 -0.144 -0.078 iso= -0.070
J[12,15](SD/FC) -0.546 -0.493 1.039 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -1.342 -1.283 1.684 iso= -0.314
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6222
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5122 -0.2970 -0.6617
-0.0559 -0.3557 0.1313
1.5199 -0.4116 -0.6840
Paramagnetic contribution to J (Hz):
-0.4031 0.2646 0.7449
0.0207 0.3048 -0.1481
-1.4620 0.4011 0.6609
Fermi-contact contribution to J (Hz):
-0.1960 0.0000 0.0000
0.0000 -0.1960 0.0000
0.0000 0.0000 -0.1960
Spin-dipolar contribution to J (Hz):
-0.0791 0.0244 0.0342
0.0191 -0.0027 -0.0127
-0.0111 -0.0015 -0.0353
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1198 -0.0365 -0.0186
-0.0365 -0.0102 -0.0057
-0.0186 -0.0057 -0.1099
Total spin-spin coupling tensor J (Hz):
-0.0462 -0.0445 0.0989
-0.0526 -0.2599 -0.0353
0.0282 -0.0177 -0.3643
Diagonalized JT*J matrix:
J[12,16](DSO) 0.626 -0.384 -0.769 iso= -0.176
J[12,16](PSO) -0.497 0.326 0.733 iso= 0.188
J[12,16](FC) -0.196 -0.196 -0.196 iso= -0.196
J[12,16](SD) -0.081 0.003 -0.039 iso= -0.039
J[12,16](SD/FC) 0.123 -0.019 -0.105 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.025 -0.269 -0.376 iso= -0.223
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9563
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3976 -0.5182 -0.9686
-0.4621 -1.1133 0.2061
-0.4543 0.0780 -1.5668
Paramagnetic contribution to J (Hz):
-0.3013 0.4811 0.9612
0.4240 1.0737 -0.2025
0.4380 -0.0721 1.5338
Fermi-contact contribution to J (Hz):
-0.1527 0.0000 0.0000
0.0000 -0.1527 0.0000
0.0000 0.0000 -0.1527
Spin-dipolar contribution to J (Hz):
0.0200 -0.0119 -0.0774
0.0010 0.0083 0.0207
0.0394 -0.0082 0.0207
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0162 0.0096 -0.0587
0.0096 0.0462 0.0054
-0.0587 0.0054 -0.0303
Total spin-spin coupling tensor J (Hz):
-0.0526 -0.0394 -0.1435
-0.0274 -0.1378 0.0297
-0.0357 0.0031 -0.1953
Diagonalized JT*J matrix:
J[12,17](DSO) 0.747 -1.251 -1.779 iso= -0.761
J[12,17](PSO) -0.642 1.202 1.747 iso= 0.769
J[12,17](FC) -0.153 -0.153 -0.153 iso= -0.153
J[12,17](SD) 0.030 0.006 0.012 iso= 0.016
J[12,17](SD/FC) 0.007 0.048 -0.055 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.011 -0.148 -0.227 iso= -0.129
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3900
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7475 -0.2217 6.1935
-1.0363 -0.8420 -1.6736
-1.1558 0.1494 -2.1528
Paramagnetic contribution to J (Hz):
-2.1121 -0.0060 -5.6804
0.8514 0.3592 1.5221
2.0543 -0.3965 1.4226
Fermi-contact contribution to J (Hz):
11.2823 0.0000 0.0000
0.0000 11.2823 0.0000
0.0000 0.0000 11.2823
Spin-dipolar contribution to J (Hz):
0.2472 -0.0563 0.3706
-0.1245 -0.1212 -0.0570
-0.2370 0.0938 0.1643
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1389 0.0408 -0.1274
0.0408 0.0778 0.0286
-0.1274 0.0286 0.0610
Total spin-spin coupling tensor J (Hz):
12.0260 -0.2432 0.7563
-0.2686 10.7562 -0.1799
0.5341 -0.1248 10.7773
Diagonalized JT*J matrix:
J[13,14](DSO) -3.305 -0.914 3.972 iso= -0.082
J[13,14](PSO) 2.256 0.402 -2.988 iso= -0.110
J[13,14](FC) 11.282 11.282 11.282 iso= 11.282
J[13,14](SD) 0.140 -0.146 0.297 iso= 0.097
J[13,14](SD/FC) 0.124 0.085 -0.209 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 10.496 10.709 12.354 iso= 11.187
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8714
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6304 0.2124 -0.0207
0.3190 -2.7919 0.4677
0.9329 0.2287 1.3862
Paramagnetic contribution to J (Hz):
3.4880 -0.1919 0.1553
-0.3054 2.6676 -0.4800
-0.8619 -0.2253 -1.3165
Fermi-contact contribution to J (Hz):
-0.9740 0.0000 0.0000
0.0000 -0.9740 0.0000
0.0000 0.0000 -0.9740
Spin-dipolar contribution to J (Hz):
-0.0104 -0.0049 -0.0632
0.0052 -0.0019 0.0151
0.0286 -0.0081 -0.0081
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0771 0.0345 -0.0859
0.0345 0.2398 -0.0422
-0.0859 -0.0422 -0.3170
Total spin-spin coupling tensor J (Hz):
-1.0497 0.0502 -0.0145
0.0533 -0.8605 -0.0394
0.0137 -0.0469 -1.2293
Diagonalized JT*J matrix:
J[13,15](DSO) -2.765 -3.637 1.366 iso= -1.679
J[13,15](PSO) 2.645 3.502 -1.308 iso= 1.613
J[13,15](FC) -0.974 -0.974 -0.974 iso= -0.974
J[13,15](SD) -0.002 -0.012 -0.006 iso= -0.007
J[13,15](SD/FC) 0.253 0.059 -0.312 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -0.843 -1.062 -1.234 iso= -1.047
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7555
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1716 -0.0165 2.2076
-0.2646 -1.2118 -0.5059
-0.0213 0.0501 -0.8182
Paramagnetic contribution to J (Hz):
0.2593 -0.0118 -2.1363
0.2329 1.1617 0.5030
0.0610 -0.0451 0.8950
Fermi-contact contribution to J (Hz):
0.9104 0.0000 0.0000
0.0000 0.9104 0.0000
0.0000 0.0000 0.9104
Spin-dipolar contribution to J (Hz):
-0.0412 0.0382 0.2348
-0.0131 0.0045 -0.0649
-0.2289 0.0505 -0.0529
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2333 0.0537 -0.2327
0.0537 0.0807 0.0659
-0.2327 0.0659 0.1528
Total spin-spin coupling tensor J (Hz):
0.7235 0.0635 0.0734
0.0088 0.9455 -0.0019
-0.4219 0.1214 1.0871
Diagonalized JT*J matrix:
J[13,17](DSO) 0.648 -1.222 -1.628 iso= -0.734
J[13,17](PSO) -0.511 1.164 1.663 iso= 0.772
J[13,17](FC) 0.910 0.910 0.910 iso= 0.910
J[13,17](SD) -0.043 0.008 -0.055 iso= -0.030
J[13,17](SD/FC) -0.351 0.087 0.265 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.653 0.948 1.155 iso= 0.919
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1368
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.1171 -0.5149 -3.2617
-0.5475 -4.4535 1.3415
-3.5372 1.4054 0.0247
Paramagnetic contribution to J (Hz):
3.7228 0.5365 3.1671
0.5679 4.1912 -1.2594
3.4351 -1.3219 0.2358
Fermi-contact contribution to J (Hz):
12.9445 0.0000 0.0000
0.0000 12.9445 0.0000
0.0000 0.0000 12.9445
Spin-dipolar contribution to J (Hz):
0.0082 0.0101 0.0582
0.0064 0.0188 -0.0275
0.0235 -0.0190 -0.0949
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3121 -0.0015 -0.3284
-0.0015 0.4431 -0.0511
-0.3284 -0.0511 -0.7551
Total spin-spin coupling tensor J (Hz):
12.8705 0.0302 -0.3648
0.0253 13.1441 0.0035
-0.4070 0.0134 12.3549
Diagonalized JT*J matrix:
J[14,15](DSO) -3.760 -0.048 -4.738 iso= -2.849
J[14,15](PSO) 3.790 -0.111 4.471 iso= 2.717
J[14,15](FC) 12.945 12.945 12.945 iso= 12.945
J[14,15](SD) -0.037 -0.054 0.023 iso= -0.023
J[14,15](SD/FC) -0.789 0.340 0.449 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 12.148 13.071 13.150 iso= 12.790
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7852
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3329 0.3186 1.5524
0.1043 -2.7615 0.0374
-0.3938 0.5217 1.1086
Paramagnetic contribution to J (Hz):
3.1982 -0.3028 -1.4048
-0.0901 2.6198 -0.0506
0.5268 -0.5312 -1.0306
Fermi-contact contribution to J (Hz):
-0.8868 0.0000 0.0000
0.0000 -0.8868 0.0000
0.0000 0.0000 -0.8868
Spin-dipolar contribution to J (Hz):
0.0381 0.0021 0.1118
-0.0238 0.0002 -0.0243
-0.1216 0.0336 0.0263
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1996 0.0155 -0.0594
0.0155 0.2730 -0.0674
-0.0594 -0.0674 -0.4726
Total spin-spin coupling tensor J (Hz):
-0.7838 0.0333 0.2000
0.0058 -0.7553 -0.1050
-0.0481 -0.0433 -1.2551
Diagonalized JT*J matrix:
J[14,16](DSO) -2.740 -3.205 0.959 iso= -1.662
J[14,16](PSO) 2.603 3.101 -0.916 iso= 1.596
J[14,16](FC) -0.887 -0.887 -0.887 iso= -0.887
J[14,16](SD) -0.003 0.039 0.028 iso= 0.022
J[14,16](SD/FC) 0.284 0.176 -0.460 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -0.742 -0.776 -1.276 iso= -0.931
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4927
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9649 0.6057 4.6666
-0.0249 1.2209 -1.1252
-1.0621 0.3049 1.7109
Paramagnetic contribution to J (Hz):
-0.9001 -0.6507 -4.0744
-0.0071 -1.5988 1.0429
1.7717 -0.4166 -1.4928
Fermi-contact contribution to J (Hz):
-0.8135 0.0000 0.0000
0.0000 -0.8135 0.0000
0.0000 0.0000 -0.8135
Spin-dipolar contribution to J (Hz):
-0.0082 -0.0154 -0.1330
0.0166 -0.0105 0.0328
0.1488 -0.0376 -0.0139
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0032 0.0603 0.7450
0.0603 -0.1273 -0.1596
0.7450 -0.1596 0.1304
Total spin-spin coupling tensor J (Hz):
-0.7601 -0.0002 1.2043
0.0448 -1.3293 -0.2091
1.6035 -0.3089 -0.4789
Diagonalized JT*J matrix:
J[14,17](DSO) 3.150 1.338 -0.591 iso= 1.299
J[14,17](PSO) -2.375 -1.715 0.099 iso= -1.331
J[14,17](FC) -0.813 -0.813 -0.813 iso= -0.813
J[14,17](SD) -0.005 -0.010 -0.018 iso= -0.011
J[14,17](SD/FC) 0.779 -0.095 -0.685 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 0.736 -1.295 -2.009 iso= -0.856
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4582
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7050 -1.2209 -1.5150
-0.4619 -1.3700 0.2260
5.3514 -1.4891 -2.8872
Paramagnetic contribution to J (Hz):
-2.0002 1.0190 2.3680
0.2018 0.9250 -0.4905
-5.0265 1.3566 1.9415
Fermi-contact contribution to J (Hz):
10.5869 0.0000 0.0000
0.0000 10.5869 0.0000
0.0000 0.0000 10.5869
Spin-dipolar contribution to J (Hz):
0.1634 -0.1170 -0.3531
-0.0299 -0.1283 0.1081
0.4341 -0.0886 0.0280
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3516 0.1187 -0.0966
0.1187 0.1396 0.0306
-0.0966 0.0306 0.2123
Total spin-spin coupling tensor J (Hz):
11.1035 -0.2002 0.4033
-0.1714 10.1533 -0.1257
0.6623 -0.1904 9.8816
Diagonalized JT*J matrix:
J[15,16](DSO) -3.525 -1.510 3.484 iso= -0.517
J[15,16](PSO) 2.374 1.030 -2.537 iso= 0.289
J[15,16](FC) 10.587 10.587 10.587 iso= 10.587
J[15,16](SD) 0.024 -0.148 0.187 iso= 0.021
J[15,16](SD/FC) 0.207 0.166 -0.373 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 9.667 10.124 11.347 iso= 10.379
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1106
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0733 -1.6494 -3.2206
-1.5620 -4.6186 0.8460
-2.4276 0.6478 -4.7258
Paramagnetic contribution to J (Hz):
0.0207 1.5706 3.3951
1.4967 4.3251 -0.9449
2.7241 -0.7772 3.9269
Fermi-contact contribution to J (Hz):
17.5838 0.0000 0.0000
0.0000 17.5838 0.0000
0.0000 0.0000 17.5838
Spin-dipolar contribution to J (Hz):
0.2216 -0.0481 0.1700
-0.0608 -0.0296 0.0012
0.0519 0.0308 0.3520
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5677 0.1434 -1.0245
0.1434 0.4455 0.2183
-1.0245 0.2183 0.1222
Total spin-spin coupling tensor J (Hz):
17.3317 0.0166 -0.6800
0.0173 17.7063 0.1206
-0.6762 0.1196 17.2591
Diagonalized JT*J matrix:
J[15,17](DSO) -5.190 -5.102 1.022 iso= -3.090
J[15,17](PSO) 5.067 4.803 -1.598 iso= 2.758
J[15,17](FC) 17.584 17.584 17.584 iso= 17.584
J[15,17](SD) 0.403 -0.045 0.186 iso= 0.181
J[15,17](SD/FC) -1.256 0.457 0.799 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 16.607 17.697 17.992 iso= 17.432
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-7.8519 -0.7439 -9.1411
0.2538 -6.4655 3.4775
-0.1121 1.2194 3.9975
Paramagnetic contribution to J (Hz):
7.9471 0.2593 7.7477
-0.5949 5.4043 -2.7519
0.0172 -0.8185 -1.8110
Fermi-contact contribution to J (Hz):
2.8329 0.0000 0.0000
0.0000 2.8329 0.0000
0.0000 0.0000 2.8329
Spin-dipolar contribution to J (Hz):
0.7956 -0.3508 -1.0400
-0.0986 -0.0881 0.3445
1.2372 -0.2232 0.6223
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.7294 1.2906 -0.3661
1.2906 3.2295 -0.4735
-0.3661 -0.4735 -1.5007
Total spin-spin coupling tensor J (Hz):
1.9944 0.4552 -2.7995
0.8509 4.9131 0.5966
0.7762 -0.2958 4.1410
Diagonalized JT*J matrix:
J[16,17](DSO) -8.468 4.910 -6.762 iso= -3.440
J[16,17](PSO) 8.552 -2.554 5.543 iso= 3.847
J[16,17](FC) 2.833 2.833 2.833 iso= 2.833
J[16,17](SD) 0.862 0.617 -0.149 iso= 0.443
J[16,17](SD/FC) -2.084 -1.510 3.593 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 1.694 4.296 5.058 iso= 3.683
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
8 H 9 H 10 H 11 H 12 H 13 H
8 H 0.000 3.380 10.347 -0.974 0.734 0.000
9 H 3.380 0.000 17.605 -0.897 0.916 -0.244
10 H 10.347 17.605 0.000 11.974 -0.671 0.200
11 H -0.974 -0.897 11.974 0.000 15.035 -0.782
12 H 0.734 0.916 -0.671 15.035 0.000 13.037
13 H 0.000 -0.244 0.200 -0.782 13.037 0.000
14 H 0.000 0.000 0.000 0.862 -1.159 11.187
15 H 0.000 0.000 0.050 -0.059 -0.314 -1.047
16 H 0.000 0.000 0.000 0.000 -0.223 0.000
17 H 0.000 0.000 0.000 0.000 -0.129 0.919
14 H 15 H 16 H 17 H
8 H 0.000 0.000 0.000 0.000
9 H 0.000 0.000 0.000 0.000
10 H 0.000 0.050 0.000 0.000
11 H 0.862 -0.059 0.000 0.000
12 H -1.159 -0.314 -0.223 -0.129
13 H 11.187 -1.047 0.000 0.919
14 H 0.000 12.790 -0.931 -0.856
15 H 12.790 0.000 10.379 17.432
16 H -0.931 10.379 0.000 3.683
17 H -0.856 17.432 3.683 0.000
NMR spin-spin coupling calculation done in 3.5 sec
Maximum memory used throughout the entire PROP-calculation: 130.2 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 109.616 sec (= 1.827 min)
Startup calculation ... 4.378 sec (= 0.073 min) 4.0 %
SCF iterations ... 44.223 sec (= 0.737 min) 40.3 %
Property integrals ... 4.167 sec (= 0.069 min) 3.8 %
SCF Response ... 52.520 sec (= 0.875 min) 47.9 %
Property calculations ... 4.329 sec (= 0.072 min) 3.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 50 seconds 363 msec
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