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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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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 Jul 16 11:58:13 2026
* Host name: algochem-pc1
* Process ID: 23793
* Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid
***********************************
***************************************
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)
---------------------------------
O 3.831538 0.471754 0.491151
C 3.409389 -0.635586 -0.186110
O 4.190706 -1.462759 -0.631366
C 1.943132 -0.724596 -0.319813
C 1.076805 0.196920 0.175338
C -0.383266 0.177722 0.083464
C -1.103273 -0.858370 -0.561458
C -2.499357 -0.828116 -0.620812
C -3.212312 0.235907 -0.038617
C -2.515879 1.270760 0.604327
C -1.116894 1.240289 0.663839
H 4.809533 0.399303 0.502442
H 1.607338 -1.618686 -0.865903
H 1.510874 1.060058 0.707656
H -0.559402 -1.696886 -1.020930
H -3.041787 -1.641738 -1.125952
H -4.311640 0.255736 -0.087669
H -3.066449 2.106465 1.062208
H -0.569054 2.051823 1.168206
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.240557 0.891486 0.928141
1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697
2 O 8.0000 0 15.999 7.919287 -2.764214 -1.193109
3 C 6.0000 0 12.011 3.671987 -1.369288 -0.604359
4 C 6.0000 0 12.011 2.034867 0.372125 0.331341
5 C 6.0000 0 12.011 -0.724268 0.335846 0.157724
6 C 6.0000 0 12.011 -2.084884 -1.622084 -1.061002
7 C 6.0000 0 12.011 -4.723100 -1.564912 -1.173165
8 C 6.0000 0 12.011 -6.070390 0.445800 -0.072976
9 C 6.0000 0 12.011 -4.754322 2.401388 1.142013
10 C 6.0000 0 12.011 -2.110624 2.343807 1.254474
11 H 1.0000 0 1.008 9.088700 0.754573 0.949478
12 H 1.0000 0 1.008 3.037429 -3.058873 -1.636320
13 H 1.0000 0 1.008 2.855138 2.003219 1.337276
14 H 1.0000 0 1.008 -1.057117 -3.206650 -1.929278
15 H 1.0000 0 1.008 -5.748144 -3.102435 -2.127741
16 H 1.0000 0 1.008 -8.147819 0.483271 -0.165670
17 H 1.0000 0 1.008 -5.794749 3.980642 2.007282
18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364952056272 0.00000000 0.00000000
O 2 1 0 1.221852827453 122.15814113 0.00000000
C 2 1 3 1.475028427644 113.66383850 180.00172667
C 4 2 1 1.358266808100 124.05858370 0.04708837
C 5 4 2 1.463084659246 127.20799731 180.01431643
C 6 5 4 1.416976040234 123.04226176 0.21860806
C 7 6 5 1.397672614344 120.73394800 179.99580996
C 8 7 6 1.406911793461 120.32957553 0.00000000
C 9 8 7 1.403323427523 119.72308268 0.00000000
C 10 9 8 1.400581732785 119.94261192 0.00000000
H 1 2 3 0.980739952335 104.72576778 0.00000000
H 4 2 1 1.100167635697 113.41823865 180.02270367
H 5 4 2 1.103080031969 117.11697449 0.02381825
H 7 6 5 1.100008757093 119.75282197 0.00000000
H 8 7 6 1.100625950714 119.72029338 180.00188438
H 9 8 7 1.100600444998 120.08926145 180.00096634
H 10 9 8 1.100538587277 120.15359724 180.00491277
H 11 10 9 1.101409174397 120.01719070 180.00389635
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579385572287 0.00000000 0.00000000
O 2 1 0 2.308967219843 122.15814113 0.00000000
C 2 1 3 2.787399767996 113.66383850 180.00172667
C 4 2 1 2.566752284104 124.05858370 0.04708837
C 5 4 2 2.764829316716 127.20799731 180.01431643
C 6 5 4 2.677696654370 123.04226176 0.21860806
C 7 6 5 2.641218465992 120.73394800 179.99580996
C 8 7 6 2.658677984225 120.32957553 0.00000000
C 9 8 7 2.651896955334 119.72308268 0.00000000
C 10 9 8 2.646715903136 119.94261192 0.00000000
H 1 2 3 1.853329918509 104.72576778 0.00000000
H 4 2 1 2.079015532872 113.41823865 180.02270367
H 5 4 2 2.084519164219 117.11697449 0.02381825
H 7 6 5 2.078715295821 119.75282197 0.00000000
H 8 7 6 2.079881622735 119.72029338 180.00188438
H 9 8 7 2.079833423917 120.08926145 180.00096634
H 10 9 8 2.079716529766 120.15359724 180.00491277
H 11 10 9 2.081361700998 120.01719070 180.00389635
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
************************************************************
* 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 ... 19
Number of basis functions ... 1279
Number of shells ... 395
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 ... 6559
# of shells in Aux-J ... 1477
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6559
# of shells in Aux-JK ... 1477
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6559
# of shells in Aux-C ... 1477
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 395
=> 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 ... 78210
Shell pairs after pre-screening ... 49195
Total number of primitive shell pairs ... 149099
Primitive shell pairs kept ... 73543
la=0 lb=0: 6816 shell pairs
la=1 lb=0: 11343 shell pairs
la=1 lb=1: 4804 shell pairs
la=2 lb=0: 6949 shell pairs
la=2 lb=1: 5907 shell pairs
la=2 lb=2: 1840 shell pairs
la=3 lb=0: 3491 shell pairs
la=3 lb=1: 2995 shell pairs
la=3 lb=2: 1803 shell pairs
la=3 lb=3: 477 shell pairs
la=4 lb=0: 1046 shell pairs
la=4 lb=1: 859 shell pairs
la=4 lb=2: 544 shell pairs
la=4 lb=3: 276 shell pairs
la=4 lb=4: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 1279 fit in memory
:Max Core in MB = 4096.00
MB in use = 68.08
MB left = 4027.92
MB needed = 24.98
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777437709423 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.439e-06
Time for diagonalization ... 0.175 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.125 sec
Total time needed ... 0.311 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 ... 96548
Total number of batches ... 1519
Average number of points per batch ... 63
Average number of grid points per atom ... 5081
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 8.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 149.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 6559
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 78
Basis Dimension Dim .... 1279
Nuclear Repulsion ENuc .... 525.7774377094 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 ( 0.4 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 77.996999580
EX = -64.618080263
EC = -2.584533983
EX+EC = -67.202614246
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.3 sec
Maximum memory used throughout the entire GUESS-calculation: 123.9 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 -497.5873413621277450 0.00e+00 8.52e-04 4.89e-02 2.83e-01 0.700 6.7
2 -497.7218834462354380 -1.35e-01 5.55e-04 1.89e-02 8.33e-02 0.700 6.7
***Turning on AO-DIIS***
3 -497.7635028339326482 -4.16e-02 2.57e-04 7.06e-03 2.38e-02 0.700 6.0
4 -497.7912425396268645 -2.77e-02 4.56e-04 1.54e-02 1.41e-02 0.000 5.6
5 -497.8547724867560191 -6.35e-02 1.18e-04 3.06e-03 6.99e-03 0.000 6.6
6 -497.8554069709415444 -6.34e-04 5.98e-05 1.80e-03 4.58e-03 0.000 5.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -497.8554706166132746 -6.36e-05 2.89e-05 9.19e-04 2.08e-03 6.4
*** Restarting incremental Fock matrix formation ***
8 -497.8554801832734711 -9.57e-06 2.62e-05 7.62e-04 1.44e-04 5.4
9 -497.8554785325535477 1.65e-06 6.90e-06 1.79e-04 3.16e-04 4.9
10 -497.8554814273230704 -2.89e-06 8.13e-06 2.54e-04 1.18e-04 5.1
11 -497.8554805786112638 8.49e-07 2.83e-06 7.88e-05 1.72e-04 4.3
12 -497.8554817357535285 -1.16e-06 3.07e-06 6.66e-05 5.51e-05 4.8
13 -497.8554817550426606 -1.93e-08 1.47e-06 4.97e-05 1.08e-04 4.8
14 -497.8554818653429948 -1.10e-07 1.20e-06 3.79e-05 7.66e-06 4.5
15 -497.8554815550103285 3.10e-07 7.48e-07 1.77e-05 1.27e-05 4.6
16 -497.8554816188473069 -6.38e-08 1.83e-06 5.45e-05 2.81e-06 4.3
17 -497.8554817161557366 -9.73e-08 8.77e-07 2.65e-05 5.13e-06 4.5
18 -497.8554813032244510 4.13e-07 1.80e-06 5.75e-05 1.31e-06 4.3
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -497.85548110728553 Eh -13547.33637 eV
Components:
Nuclear Repulsion : 525.77743770942266 Eh 14307.13144 eV
Electronic Energy : -1023.63291881670818 Eh -27854.46781 eV
One Electron Energy: -1717.84331922266961 Eh -46744.89318 eV
Two Electron Energy: 694.21040040596142 Eh 18890.42537 eV
Virial components:
Potential Energy : -993.31311561624420 Eh -27029.42403 eV
Kinetic Energy : 495.45763450895862 Eh 13482.08765 eV
Virial Ratio : 2.00483966020769
DFT components:
N(Alpha) : 39.000037590254 electrons
N(Beta) : 39.000037590254 electrons
N(Total) : 78.000075180507 electrons
E(X) : -65.720682026519 Eh
E(C) : -2.586933256790 Eh
E(XC) : -68.307615283309 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1293e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.7529e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8026e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0826e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3078e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.7141e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.796487 -511.4784
1 2.0000 -18.737207 -509.8653
2 2.0000 -10.010266 -272.3932
3 2.0000 -9.921866 -269.9877
4 2.0000 -9.921513 -269.9781
5 2.0000 -9.911962 -269.7182
6 2.0000 -9.911609 -269.7086
7 2.0000 -9.911398 -269.7029
8 2.0000 -9.910176 -269.6696
9 2.0000 -9.909792 -269.6591
10 2.0000 -9.909576 -269.6533
11 2.0000 -1.012240 -27.5445
12 2.0000 -0.924735 -25.1633
13 2.0000 -0.797960 -21.7136
14 2.0000 -0.741195 -20.1690
15 2.0000 -0.691696 -18.8220
16 2.0000 -0.686013 -18.6674
17 2.0000 -0.605839 -16.4857
18 2.0000 -0.565824 -15.3968
19 2.0000 -0.547659 -14.9026
20 2.0000 -0.522628 -14.2214
21 2.0000 -0.478352 -13.0166
22 2.0000 -0.451041 -12.2734
23 2.0000 -0.433100 -11.7852
24 2.0000 -0.419335 -11.4107
25 2.0000 -0.406867 -11.0714
26 2.0000 -0.400872 -10.9083
27 2.0000 -0.395391 -10.7591
28 2.0000 -0.387020 -10.5314
29 2.0000 -0.354922 -9.6579
30 2.0000 -0.351219 -9.5572
31 2.0000 -0.346152 -9.4193
32 2.0000 -0.323554 -8.8044
33 2.0000 -0.311620 -8.4796
34 2.0000 -0.291313 -7.9270
35 2.0000 -0.281403 -7.6574
36 2.0000 -0.248213 -6.7542
37 2.0000 -0.235426 -6.4063
38 2.0000 -0.225716 -6.1421
39 0.0000 -0.110965 -3.0195
40 0.0000 -0.061633 -1.6771
41 0.0000 -0.034610 -0.9418
42 0.0000 -0.017205 -0.4682
43 0.0000 -0.010628 -0.2892
44 0.0000 -0.000714 -0.0194
45 0.0000 0.013089 0.3562
46 0.0000 0.023360 0.6357
47 0.0000 0.025062 0.6820
48 0.0000 0.032887 0.8949
49 0.0000 0.040893 1.1128
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.362923
1 C : 0.444321
2 O : -0.429992
3 C : -0.159125
4 C : -0.026458
5 C : 0.026964
6 C : -0.106916
7 C : -0.071181
8 C : -0.102953
9 C : -0.096582
10 C : -0.084290
11 H : 0.258699
12 H : 0.097514
13 H : 0.099691
14 H : 0.098833
15 H : 0.099902
16 H : 0.110876
17 H : 0.103088
18 H : 0.100531
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.789875 s : 3.789875
pz : 1.661948 p : 4.535652
px : 1.342438
py : 1.531267
dz2 : 0.006869 d : 0.034669
dxz : 0.002726
dyz : 0.007797
dx2y2 : 0.011422
dxy : 0.005855
f0 : 0.000256 f : 0.002528
f+1 : 0.000289
f-1 : 0.000618
f+2 : 0.000372
f-2 : 0.000371
f+3 : 0.000389
f-3 : 0.000233
g0 : 0.000018 g : 0.000198
g+1 : 0.000006
g-1 : 0.000019
g+2 : 0.000029
g-2 : 0.000011
g+3 : 0.000031
g-3 : 0.000020
g+4 : 0.000040
g-4 : 0.000025
1 C s : 2.986302 s : 2.986302
pz : 0.761629 p : 2.319509
px : 0.836970
py : 0.720909
dz2 : 0.036926 d : 0.228936
dxz : 0.035992
dyz : 0.039281
dx2y2 : 0.080621
dxy : 0.036117
f0 : 0.001411 f : 0.019352
f+1 : 0.001747
f-1 : 0.002904
f+2 : 0.003066
f-2 : 0.002636
f+3 : 0.002946
f-3 : 0.004641
g0 : 0.000139 g : 0.001581
g+1 : 0.000085
g-1 : 0.000106
g+2 : 0.000067
g-2 : 0.000193
g+3 : 0.000276
g-3 : 0.000210
g+4 : 0.000243
g-4 : 0.000262
2 O s : 3.894772 s : 3.894772
pz : 1.444934 p : 4.495618
px : 1.573001
py : 1.477682
dz2 : 0.006339 d : 0.036502
dxz : 0.006686
dyz : 0.006307
dx2y2 : 0.008348
dxy : 0.008821
f0 : 0.000142 f : 0.002889
f+1 : 0.000400
f-1 : 0.000412
f+2 : 0.000287
f-2 : 0.000497
f+3 : 0.000598
f-3 : 0.000554
g0 : 0.000028 g : 0.000211
g+1 : 0.000008
g-1 : 0.000010
g+2 : 0.000001
g-2 : 0.000048
g+3 : 0.000025
g-3 : 0.000029
g+4 : 0.000025
g-4 : 0.000037
3 C s : 3.206057 s : 3.206057
pz : 0.990677 p : 2.853861
px : 0.872633
py : 0.990551
dz2 : 0.011242 d : 0.091073
dxz : 0.016691
dyz : 0.012276
dx2y2 : 0.031606
dxy : 0.019258
f0 : 0.000911 f : 0.007659
f+1 : 0.000785
f-1 : 0.000729
f+2 : 0.001335
f-2 : 0.000887
f+3 : 0.001260
f-3 : 0.001752
g0 : 0.000033 g : 0.000475
g+1 : 0.000030
g-1 : 0.000016
g+2 : 0.000019
g-2 : 0.000050
g+3 : 0.000086
g-3 : 0.000049
g+4 : 0.000095
g-4 : 0.000095
4 C s : 3.194056 s : 3.194056
pz : 0.901073 p : 2.716543
px : 0.876065
py : 0.939405
dz2 : 0.009013 d : 0.107361
dxz : 0.027524
dyz : 0.010807
dx2y2 : 0.027025
dxy : 0.032993
f0 : 0.000913 f : 0.008017
f+1 : 0.000829
f-1 : 0.000732
f+2 : 0.001344
f-2 : 0.000937
f+3 : 0.001307
f-3 : 0.001956
g0 : 0.000031 g : 0.000480
g+1 : 0.000034
g-1 : 0.000016
g+2 : 0.000019
g-2 : 0.000059
g+3 : 0.000095
g-3 : 0.000037
g+4 : 0.000093
g-4 : 0.000096
5 C s : 3.180439 s : 3.180439
pz : 0.916543 p : 2.618473
px : 0.826480
py : 0.875450
dz2 : 0.020341 d : 0.162625
dxz : 0.031241
dyz : 0.018195
dx2y2 : 0.047402
dxy : 0.045446
f0 : 0.000903 f : 0.010961
f+1 : 0.001060
f-1 : 0.001570
f+2 : 0.001941
f-2 : 0.001133
f+3 : 0.001352
f-3 : 0.003004
g0 : 0.000036 g : 0.000537
g+1 : 0.000037
g-1 : 0.000021
g+2 : 0.000023
g-2 : 0.000072
g+3 : 0.000099
g-3 : 0.000049
g+4 : 0.000100
g-4 : 0.000099
6 C s : 3.179460 s : 3.179460
pz : 0.938382 p : 2.809589
px : 0.915508
py : 0.955699
dz2 : 0.011485 d : 0.109032
dxz : 0.025959
dyz : 0.009335
dx2y2 : 0.025713
dxy : 0.036540
f0 : 0.001011 f : 0.008344
f+1 : 0.000734
f-1 : 0.000998
f+2 : 0.001596
f-2 : 0.000807
f+3 : 0.001063
f-3 : 0.002135
g0 : 0.000023 g : 0.000491
g+1 : 0.000046
g-1 : 0.000021
g+2 : 0.000027
g-2 : 0.000040
g+3 : 0.000108
g-3 : 0.000028
g+4 : 0.000097
g-4 : 0.000101
7 C s : 3.150261 s : 3.150261
pz : 0.945543 p : 2.811919
px : 0.917615
py : 0.948761
dz2 : 0.009371 d : 0.100133
dxz : 0.024037
dyz : 0.011355
dx2y2 : 0.021721
dxy : 0.033649
f0 : 0.001007 f : 0.008368
f+1 : 0.000691
f-1 : 0.001017
f+2 : 0.001525
f-2 : 0.000844
f+3 : 0.001026
f-3 : 0.002259
g0 : 0.000028 g : 0.000500
g+1 : 0.000044
g-1 : 0.000019
g+2 : 0.000029
g-2 : 0.000041
g+3 : 0.000109
g-3 : 0.000026
g+4 : 0.000101
g-4 : 0.000104
8 C s : 3.190067 s : 3.190067
pz : 0.920256 p : 2.805376
px : 0.984810
py : 0.900311
dz2 : 0.017839 d : 0.098694
dxz : 0.010971
dyz : 0.017254
dx2y2 : 0.033680
dxy : 0.018950
f0 : 0.000521 f : 0.008322
f+1 : 0.001014
f-1 : 0.001520
f+2 : 0.001204
f-2 : 0.001108
f+3 : 0.001197
f-3 : 0.001758
g0 : 0.000036 g : 0.000493
g+1 : 0.000016
g-1 : 0.000022
g+2 : 0.000025
g-2 : 0.000075
g+3 : 0.000089
g-3 : 0.000047
g+4 : 0.000106
g-4 : 0.000077
9 C s : 3.163842 s : 3.163842
pz : 0.942609 p : 2.823217
px : 0.931665
py : 0.948943
dz2 : 0.010447 d : 0.100672
dxz : 0.024653
dyz : 0.010418
dx2y2 : 0.021031
dxy : 0.034123
f0 : 0.000997 f : 0.008352
f+1 : 0.000706
f-1 : 0.001059
f+2 : 0.001581
f-2 : 0.000802
f+3 : 0.001034
f-3 : 0.002172
g0 : 0.000024 g : 0.000500
g+1 : 0.000046
g-1 : 0.000022
g+2 : 0.000029
g-2 : 0.000041
g+3 : 0.000108
g-3 : 0.000029
g+4 : 0.000100
g-4 : 0.000102
10 C s : 3.158316 s : 3.158316
pz : 0.939263 p : 2.809887
px : 0.922042
py : 0.948582
dz2 : 0.010204 d : 0.107186
dxz : 0.026239
dyz : 0.010162
dx2y2 : 0.023171
dxy : 0.037410
f0 : 0.001011 f : 0.008411
f+1 : 0.000726
f-1 : 0.000973
f+2 : 0.001524
f-2 : 0.000886
f+3 : 0.001058
f-3 : 0.002233
g0 : 0.000027 g : 0.000489
g+1 : 0.000042
g-1 : 0.000019
g+2 : 0.000027
g-2 : 0.000041
g+3 : 0.000107
g-3 : 0.000027
g+4 : 0.000099
g-4 : 0.000101
11 H s : 0.650891 s : 0.650891
pz : 0.031778 p : 0.080861
px : 0.022528
py : 0.026555
dz2 : 0.000510 d : 0.009296
dxz : 0.003710
dyz : 0.000294
dx2y2 : 0.001492
dxy : 0.003291
f0 : 0.000035 f : 0.000252
f+1 : 0.000026
f-1 : 0.000006
f+2 : 0.000059
f-2 : 0.000002
f+3 : 0.000044
f-3 : 0.000081
12 H s : 0.851248 s : 0.851248
pz : 0.016647 p : 0.047158
px : 0.015077
py : 0.015433
dz2 : 0.000964 d : 0.004049
dxz : 0.000440
dyz : 0.000751
dx2y2 : 0.000941
dxy : 0.000952
f0 : 0.000001 f : 0.000031
f+1 : 0.000002
f-1 : 0.000013
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000006
13 H s : 0.850496 s : 0.850496
pz : 0.014740 p : 0.045686
px : 0.016542
py : 0.014404
dz2 : 0.000858 d : 0.004098
dxz : 0.000512
dyz : 0.000676
dx2y2 : 0.001144
dxy : 0.000909
f0 : 0.000000 f : 0.000029
f+1 : 0.000002
f-1 : 0.000010
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000007
14 H s : 0.850705 s : 0.850705
pz : 0.016326 p : 0.046531
px : 0.016006
py : 0.014199
dz2 : 0.000705 d : 0.003902
dxz : 0.000509
dyz : 0.000746
dx2y2 : 0.001226
dxy : 0.000717
f0 : 0.000000 f : 0.000028
f+1 : 0.000003
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000007
15 H s : 0.853573 s : 0.853573
pz : 0.016643 p : 0.042775
px : 0.011760
py : 0.014372
dz2 : 0.000764 d : 0.003723
dxz : 0.000495
dyz : 0.000684
dx2y2 : 0.001117
dxy : 0.000663
f0 : 0.000000 f : 0.000027
f+1 : 0.000004
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000006
16 H s : 0.843390 s : 0.843390
pz : 0.016037 p : 0.042016
px : 0.013104
py : 0.012875
dz2 : 0.000197 d : 0.003692
dxz : 0.001447
dyz : 0.000052
dx2y2 : 0.000478
dxy : 0.001518
f0 : 0.000005 f : 0.000026
f+1 : 0.000000
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000011
17 H s : 0.850733 s : 0.850733
pz : 0.016555 p : 0.042431
px : 0.011580
py : 0.014296
dz2 : 0.000686 d : 0.003721
dxz : 0.000472
dyz : 0.000738
dx2y2 : 0.001155
dxy : 0.000671
f0 : 0.000000 f : 0.000027
f+1 : 0.000003
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000007
18 H s : 0.852087 s : 0.852087
pz : 0.016482 p : 0.043567
px : 0.013322
py : 0.013763
dz2 : 0.000780 d : 0.003787
dxz : 0.000494
dyz : 0.000668
dx2y2 : 0.001171
dxy : 0.000674
f0 : 0.000000 f : 0.000028
f+1 : 0.000004
f-1 : 0.000009
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000006
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.581047
1 C : -0.598943
2 O : 0.226970
3 C : 0.111465
4 C : 0.124602
5 C : -0.093740
6 C : 0.122475
7 C : 0.098609
8 C : 0.101736
9 C : 0.096780
10 C : 0.117982
11 H : -0.328282
12 H : -0.082578
13 H : -0.073684
14 H : -0.080657
15 H : -0.081642
16 H : -0.082673
17 H : -0.082155
18 H : -0.077312
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.064896 s : 3.064896
pz : 1.453198 p : 4.167675
px : 1.292217
py : 1.422260
dz2 : 0.026611 d : 0.168021
dxz : 0.016816
dyz : 0.035947
dx2y2 : 0.052426
dxy : 0.036221
f0 : 0.000921 f : 0.017276
f+1 : 0.001085
f-1 : 0.002741
f+2 : 0.003146
f-2 : 0.002284
f+3 : 0.003436
f-3 : 0.003662
g0 : 0.000094 g : 0.001085
g+1 : 0.000105
g-1 : 0.000105
g+2 : 0.000132
g-2 : 0.000060
g+3 : 0.000124
g-3 : 0.000231
g+4 : 0.000169
g-4 : 0.000065
1 C s : 2.613514 s : 2.613514
pz : 0.754746 p : 2.594837
px : 0.974476
py : 0.865615
dz2 : 0.161871 d : 1.184687
dxz : 0.176326
dyz : 0.217689
dx2y2 : 0.353277
dxy : 0.275524
f0 : 0.013164 f : 0.191307
f+1 : 0.017729
f-1 : 0.018215
f+2 : 0.029200
f-2 : 0.028774
f+3 : 0.033624
f-3 : 0.050602
g0 : 0.002146 g : 0.014598
g+1 : 0.000976
g-1 : 0.001314
g+2 : 0.000658
g-2 : 0.001627
g+3 : 0.002026
g-3 : 0.002369
g+4 : 0.001457
g-4 : 0.002025
2 O s : 3.287637 s : 3.287637
pz : 1.348598 p : 4.326924
px : 1.525035
py : 1.453291
dz2 : 0.018081 d : 0.140046
dxz : 0.019526
dyz : 0.025481
dx2y2 : 0.040189
dxy : 0.036771
f0 : 0.001126 f : 0.016812
f+1 : 0.001580
f-1 : 0.001743
f+2 : 0.002100
f-2 : 0.002898
f+3 : 0.003223
f-3 : 0.004142
g0 : 0.000141 g : 0.001610
g+1 : 0.000075
g-1 : 0.000092
g+2 : 0.000011
g-2 : 0.000244
g+3 : 0.000264
g-3 : 0.000224
g+4 : 0.000201
g-4 : 0.000358
3 C s : 2.608898 s : 2.608898
pz : 0.847739 p : 2.754127
px : 0.964400
py : 0.941987
dz2 : 0.045614 d : 0.476620
dxz : 0.082116
dyz : 0.065085
dx2y2 : 0.161879
dxy : 0.121927
f0 : 0.004124 f : 0.046395
f+1 : 0.005496
f-1 : 0.001870
f+2 : 0.007625
f-2 : 0.004897
f+3 : 0.009099
f-3 : 0.013284
g0 : 0.000316 g : 0.002496
g+1 : 0.000299
g-1 : 0.000122
g+2 : 0.000116
g-2 : 0.000206
g+3 : 0.000348
g-3 : 0.000270
g+4 : 0.000318
g-4 : 0.000501
4 C s : 2.601843 s : 2.601843
pz : 0.794810 p : 2.695374
px : 0.977291
py : 0.923274
dz2 : 0.046378 d : 0.526276
dxz : 0.114852
dyz : 0.061048
dx2y2 : 0.154779
dxy : 0.149218
f0 : 0.004195 f : 0.049345
f+1 : 0.005945
f-1 : 0.002140
f+2 : 0.007934
f-2 : 0.005326
f+3 : 0.008799
f-3 : 0.015006
g0 : 0.000314 g : 0.002561
g+1 : 0.000354
g-1 : 0.000111
g+2 : 0.000099
g-2 : 0.000268
g+3 : 0.000364
g-3 : 0.000217
g+4 : 0.000285
g-4 : 0.000549
5 C s : 2.590824 s : 2.590824
pz : 0.841716 p : 2.752518
px : 0.965254
py : 0.945548
dz2 : 0.088446 d : 0.679021
dxz : 0.119332
dyz : 0.097615
dx2y2 : 0.193963
dxy : 0.179665
f0 : 0.004863 f : 0.068201
f+1 : 0.006940
f-1 : 0.005627
f+2 : 0.012296
f-2 : 0.007334
f+3 : 0.009143
f-3 : 0.021996
g0 : 0.000396 g : 0.003177
g+1 : 0.000350
g-1 : 0.000160
g+2 : 0.000131
g-2 : 0.000328
g+3 : 0.000426
g-3 : 0.000472
g+4 : 0.000432
g-4 : 0.000482
6 C s : 2.594145 s : 2.594145
pz : 0.815763 p : 2.715665
px : 0.988806
py : 0.911096
dz2 : 0.051556 d : 0.514333
dxz : 0.109132
dyz : 0.058055
dx2y2 : 0.131474
dxy : 0.164116
f0 : 0.004766 f : 0.050893
f+1 : 0.004472
f-1 : 0.003713
f+2 : 0.009699
f-2 : 0.004661
f+3 : 0.007400
f-3 : 0.016181
g0 : 0.000252 g : 0.002488
g+1 : 0.000354
g-1 : 0.000143
g+2 : 0.000135
g-2 : 0.000245
g+3 : 0.000372
g-3 : 0.000253
g+4 : 0.000278
g-4 : 0.000455
7 C s : 2.601825 s : 2.601825
pz : 0.821931 p : 2.727741
px : 0.986405
py : 0.919404
dz2 : 0.047194 d : 0.518651
dxz : 0.108371
dyz : 0.060904
dx2y2 : 0.135995
dxy : 0.166186
f0 : 0.004597 f : 0.050677
f+1 : 0.004581
f-1 : 0.003636
f+2 : 0.009528
f-2 : 0.004399
f+3 : 0.007159
f-3 : 0.016778
g0 : 0.000263 g : 0.002498
g+1 : 0.000350
g-1 : 0.000129
g+2 : 0.000151
g-2 : 0.000241
g+3 : 0.000366
g-3 : 0.000237
g+4 : 0.000299
g-4 : 0.000461
8 C s : 2.603919 s : 2.603919
pz : 0.823546 p : 2.722583
px : 0.961578
py : 0.937459
dz2 : 0.078517 d : 0.518774
dxz : 0.053809
dyz : 0.097565
dx2y2 : 0.175645
dxy : 0.113237
f0 : 0.002627 f : 0.050516
f+1 : 0.005893
f-1 : 0.005280
f+2 : 0.007907
f-2 : 0.007364
f+3 : 0.007566
f-3 : 0.013880
g0 : 0.000371 g : 0.002472
g+1 : 0.000193
g-1 : 0.000161
g+2 : 0.000097
g-2 : 0.000295
g+3 : 0.000306
g-3 : 0.000502
g+4 : 0.000351
g-4 : 0.000194
9 C s : 2.602096 s : 2.602096
pz : 0.825088 p : 2.731202
px : 0.986063
py : 0.920052
dz2 : 0.051297 d : 0.516828
dxz : 0.108887
dyz : 0.058305
dx2y2 : 0.134714
dxy : 0.163625
f0 : 0.004704 f : 0.050598
f+1 : 0.004356
f-1 : 0.003791
f+2 : 0.009871
f-2 : 0.004433
f+3 : 0.007259
f-3 : 0.016183
g0 : 0.000261 g : 0.002496
g+1 : 0.000347
g-1 : 0.000150
g+2 : 0.000144
g-2 : 0.000228
g+3 : 0.000372
g-3 : 0.000273
g+4 : 0.000278
g-4 : 0.000443
10 C s : 2.596429 s : 2.596429
pz : 0.813178 p : 2.712662
px : 0.989973
py : 0.909512
dz2 : 0.047657 d : 0.519495
dxz : 0.110405
dyz : 0.060298
dx2y2 : 0.134886
dxy : 0.166250
f0 : 0.004635 f : 0.050942
f+1 : 0.004738
f-1 : 0.003528
f+2 : 0.009297
f-2 : 0.004681
f+3 : 0.007315
f-3 : 0.016749
g0 : 0.000258 g : 0.002491
g+1 : 0.000356
g-1 : 0.000125
g+2 : 0.000141
g-2 : 0.000254
g+3 : 0.000360
g-3 : 0.000223
g+4 : 0.000306
g-4 : 0.000467
11 H s : 0.677159 s : 0.677159
pz : 0.119025 p : 0.459485
px : 0.226461
py : 0.113999
dz2 : 0.014700 d : 0.181334
dxz : 0.060933
dyz : 0.001486
dx2y2 : 0.043435
dxy : 0.060780
f0 : 0.001367 f : 0.010304
f+1 : 0.001197
f-1 : 0.000216
f+2 : 0.002262
f-2 : 0.000043
f+3 : 0.002015
f-3 : 0.003204
12 H s : 0.784828 s : 0.784828
pz : 0.076129 p : 0.235233
px : 0.062454
py : 0.096649
dz2 : 0.011703 d : 0.060854
dxz : 0.006515
dyz : 0.013987
dx2y2 : 0.013983
dxy : 0.014667
f0 : 0.000092 f : 0.001662
f+1 : 0.000056
f-1 : 0.000436
f+2 : 0.000261
f-2 : 0.000272
f+3 : 0.000231
f-3 : 0.000315
13 H s : 0.774490 s : 0.774490
pz : 0.070641 p : 0.236763
px : 0.071727
py : 0.094396
dz2 : 0.010429 d : 0.060798
dxz : 0.007009
dyz : 0.013416
dx2y2 : 0.015887
dxy : 0.014058
f0 : 0.000089 f : 0.001634
f+1 : 0.000078
f-1 : 0.000355
f+2 : 0.000276
f-2 : 0.000264
f+3 : 0.000208
f-3 : 0.000364
14 H s : 0.785922 s : 0.785922
pz : 0.070330 p : 0.233619
px : 0.073949
py : 0.089341
dz2 : 0.009315 d : 0.059471
dxz : 0.007359
dyz : 0.012468
dx2y2 : 0.017133
dxy : 0.013196
f0 : 0.000085 f : 0.001644
f+1 : 0.000133
f-1 : 0.000300
f+2 : 0.000239
f-2 : 0.000253
f+3 : 0.000230
f-3 : 0.000405
15 H s : 0.795621 s : 0.795621
pz : 0.073245 p : 0.225737
px : 0.065056
py : 0.087436
dz2 : 0.010039 d : 0.058654
dxz : 0.007756
dyz : 0.012000
dx2y2 : 0.016276
dxy : 0.012583
f0 : 0.000082 f : 0.001630
f+1 : 0.000140
f-1 : 0.000306
f+2 : 0.000263
f-2 : 0.000251
f+3 : 0.000219
f-3 : 0.000368
16 H s : 0.796631 s : 0.796631
pz : 0.060294 p : 0.225915
px : 0.111916
py : 0.053705
dz2 : 0.004471 d : 0.058499
dxz : 0.019394
dyz : 0.000215
dx2y2 : 0.013266
dxy : 0.021153
f0 : 0.000208 f : 0.001628
f+1 : 0.000165
f-1 : 0.000037
f+2 : 0.000353
f-2 : 0.000009
f+3 : 0.000283
f-3 : 0.000574
17 H s : 0.795860 s : 0.795860
pz : 0.071159 p : 0.226011
px : 0.065585
py : 0.089266
dz2 : 0.009238 d : 0.058654
dxz : 0.007228
dyz : 0.012287
dx2y2 : 0.016846
dxy : 0.013054
f0 : 0.000084 f : 0.001631
f+1 : 0.000132
f-1 : 0.000295
f+2 : 0.000233
f-2 : 0.000252
f+3 : 0.000232
f-3 : 0.000402
18 H s : 0.788771 s : 0.788771
pz : 0.073275 p : 0.227717
px : 0.067257
py : 0.087185
dz2 : 0.010046 d : 0.059187
dxz : 0.007806
dyz : 0.012075
dx2y2 : 0.016726
dxy : 0.012533
f0 : 0.000082 f : 0.001638
f+1 : 0.000142
f-1 : 0.000304
f+2 : 0.000267
f-2 : 0.000251
f+3 : 0.000220
f-3 : 0.000372
*****************************
* 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 O 8.3629 8.0000 -0.3629 2.1155 2.1155 0.0000
1 C 5.5557 6.0000 0.4443 4.0868 4.0868 0.0000
2 O 8.4300 8.0000 -0.4300 2.0474 2.0474 -0.0000
3 C 6.1591 6.0000 -0.1591 3.9442 3.9442 0.0000
4 C 6.0265 6.0000 -0.0265 3.9389 3.9389 -0.0000
5 C 5.9730 6.0000 0.0270 3.9556 3.9556 -0.0000
6 C 6.1069 6.0000 -0.1069 3.9698 3.9698 -0.0000
7 C 6.0712 6.0000 -0.0712 3.9799 3.9799 -0.0000
8 C 6.1030 6.0000 -0.1030 3.9823 3.9823 -0.0000
9 C 6.0966 6.0000 -0.0966 3.9992 3.9992 -0.0000
10 C 6.0843 6.0000 -0.0843 3.9999 3.9999 -0.0000
11 H 0.7413 1.0000 0.2587 1.0304 1.0304 -0.0000
12 H 0.9025 1.0000 0.0975 1.0508 1.0508 0.0000
13 H 0.9003 1.0000 0.0997 1.0387 1.0387 -0.0000
14 H 0.9012 1.0000 0.0988 1.0359 1.0359 -0.0000
15 H 0.9001 1.0000 0.0999 1.0236 1.0236 -0.0000
16 H 0.8891 1.0000 0.1109 1.0172 1.0172 -0.0000
17 H 0.8969 1.0000 0.1031 1.0187 1.0187 -0.0000
18 H 0.8995 1.0000 0.1005 1.0276 1.0276 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1119 B( 0-O , 11-H ) : 0.9324 B( 1-C , 2-O ) : 1.8281
B( 1-C , 3-C ) : 1.0666 B( 3-C , 4-C ) : 1.6920 B( 3-C , 12-H ) : 0.9939
B( 4-C , 5-C ) : 1.0769 B( 4-C , 13-H ) : 0.9888 B( 5-C , 6-C ) : 1.3347
B( 5-C , 10-C ) : 1.3501 B( 6-C , 7-C ) : 1.4463 B( 6-C , 14-H ) : 0.9900
B( 7-C , 8-C ) : 1.3905 B( 7-C , 15-H ) : 0.9847 B( 8-C , 9-C ) : 1.4145
B( 8-C , 16-H ) : 0.9803 B( 9-C , 10-C ) : 1.4297 B( 9-C , 17-H ) : 0.9796
B( 10-C , 18-H ) : 0.9902
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 40 sec
Total time .... 100.605 sec
Sum of individual times .... 96.599 sec ( 96.0%)
SCF preparation .... 0.720 sec ( 0.7%)
Fock matrix formation .... 85.362 sec ( 84.8%)
Startup .... 0.256 sec ( 0.3% of F)
Split-RI-J .... 72.119 sec ( 84.5% of F)
XC integration .... 15.681 sec ( 18.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.065 sec ( 13.2% of XC)
Density eval. .... 4.727 sec ( 30.1% of XC)
XC-Functional eval. .... 0.081 sec ( 0.5% of XC)
XC-Potential eval. .... 6.925 sec ( 44.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.015 sec ( 1.0%)
Total Energy calculation .... 0.432 sec ( 0.4%)
Population analysis .... 0.342 sec ( 0.3%)
Orbital Transformation .... 0.905 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.453 sec ( 4.4%)
SOSCF solution .... 3.370 sec ( 3.3%)
Finished LeanSCF after 100.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 160.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 19
Number of basis functions ... 1279
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 ( 8 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 8 nuclei)
Geometric perturbations ... NO ( 19 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.9162, -0.1790, -0.0549)
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 ( 2.5 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.5 sec)
Property integrals calculated in 5.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 166.6 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -497.855481107286
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 19
Number of basis functions ... 1279
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 ... 0.916160 -0.178968 -0.054855
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 57 perturbations)
Nucleus-orbit perturbations ... YES ( 15 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 15
Total number of triplet perturbations ... 35
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 ... 1279
Dimension of the CPSCF-problem ... 48360
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 15
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.3145e-17 ( 0.9 sec 15/ 15 done)
CP-SCF equations solved in 0.9 sec
Response densities calculated in 0.6 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1279
Dimension of the CPSCF-problem ... 48360
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 35
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5194e-01 ( 11.3 sec 0/ 35 done)
ITERATION 1: ||err||_max = 8.6700e-02 ( 12.0 sec 0/ 35 done)
ITERATION 2: ||err||_max = 2.3046e-02 ( 12.5 sec 0/ 35 done)
ITERATION 3: ||err||_max = 3.4032e-03 ( 12.3 sec 1/ 35 done)
ITERATION 4: ||err||_max = 6.9591e-04 ( 12.2 sec 12/ 35 done)
ITERATION 5: ||err||_max = 1.2801e-04 ( 8.4 sec 32/ 35 done)
ITERATION 6: ||err||_max = 1.7016e-05 ( 1.3 sec 35/ 35 done)
CP-SCF equations solved in 70.0 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1008.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 19
Number of basis functions ... 1279
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 ... 0.916160 -0.178968 -0.054855
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 ( 8 nuclei, 17 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 : -497.8554811072855273 Eh
Basis : AO
X Y Z
Electronic contribution: 5.841075533 -0.919091062 -0.218673180
Nuclear contribution : -6.931150420 1.558390694 0.535686711
-----------------------------------------
Total Dipole Moment : -1.090074887 0.639299632 0.317013531
-----------------------------------------
Magnitude (a.u.) : 1.302867935
Magnitude (Debye) : 3.311627112
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.120794 0.015722 0.013911
Rotational constants in MHz : 3621.312703 471.324548 417.045395
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.177769 0.557066 0.001724
x,y,z [Debye]: -2.993650 1.415950 0.004382
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 17
----
Number of nuclear pairs to calculate DSO terms: 17
Number of nuclear pairs to calculate PSO terms: 17
Number of nuclear pairs to calculate FC terms: 17
Number of nuclear pairs to calculate SD terms: 17
Number of nuclear pairs to calculate SD/FC terms: 17
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 sec)
Processing PSO nuclear pairs ... done ( 1.2 sec)
Processing SD/FC nuclear pairs ... done ( 2.3 sec)
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0248
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8618 1.3446 0.9579
3.3691 -2.9524 0.7022
2.1523 0.5898 -3.3586
Paramagnetic contribution to J (Hz):
0.9199 -1.1192 -0.8137
-3.2287 2.8717 -0.6574
-2.0583 -0.5404 3.2496
Fermi-contact contribution to J (Hz):
2.3097 0.0000 0.0000
0.0000 2.3097 0.0000
0.0000 0.0000 2.3097
Spin-dipolar contribution to J (Hz):
0.0204 -0.0487 -0.0292
0.0162 0.0086 -0.0100
0.0091 -0.0136 0.0195
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1418 -0.1092 -0.0898
-0.1092 -0.0391 -0.2131
-0.0898 -0.2131 0.1809
Total spin-spin coupling tensor J (Hz):
2.2463 0.0673 0.0252
0.0473 2.1984 -0.1784
0.0132 -0.1773 2.4012
Diagonalized JT*J matrix:
J[11,12](DSO) -4.071 0.724 -3.826 iso= -2.391
J[11,12](PSO) 3.900 -0.541 3.683 iso= 2.347
J[11,12](FC) 2.310 2.310 2.310 iso= 2.310
J[11,12](SD) 0.015 0.006 0.027 iso= 0.016
J[11,12](SD/FC) -0.079 -0.233 0.312 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 2.075 2.266 2.505 iso= 2.282
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3704
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3014 0.0901 0.3065
-2.9680 -3.6462 -0.3856
-1.4923 -0.2155 -3.4824
Paramagnetic contribution to J (Hz):
-0.8634 -0.2397 -0.3592
2.8325 3.4603 0.3839
1.4479 0.2131 3.2826
Fermi-contact contribution to J (Hz):
-0.0402 0.0000 0.0000
0.0000 -0.0402 0.0000
0.0000 0.0000 -0.0402
Spin-dipolar contribution to J (Hz):
-0.1244 0.0419 0.0191
-0.0023 -0.0234 0.0047
-0.0064 0.0071 -0.0274
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4982 0.1671 0.0509
0.1671 0.1961 -0.0772
0.0509 -0.0772 0.3021
Total spin-spin coupling tensor J (Hz):
-0.2248 0.0594 0.0173
0.0293 -0.0533 -0.0742
0.0000 -0.0725 0.0347
Diagonalized JT*J matrix:
J[11,13](DSO) -3.272 -4.258 1.703 iso= -1.942
J[11,13](PSO) 3.076 4.045 -1.241 iso= 1.960
J[11,13](FC) -0.040 -0.040 -0.040 iso= -0.040
J[11,13](SD) -0.031 -0.018 -0.126 iso= -0.058
J[11,13](SD/FC) 0.344 0.189 -0.534 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 0.077 -0.083 -0.238 iso= -0.081
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.3489 0.5215 0.2114
0.4859 0.8044 3.2228
0.1906 3.2209 -2.7036
Paramagnetic contribution to J (Hz):
5.8741 -0.8342 -0.4063
-0.9285 -1.0161 -3.2077
-0.4625 -3.1993 2.4232
Fermi-contact contribution to J (Hz):
17.3758 0.0000 0.0000
0.0000 17.3758 0.0000
0.0000 0.0000 17.3758
Spin-dipolar contribution to J (Hz):
0.3965 -0.0630 -0.0123
-0.0159 0.1528 0.1190
0.0153 0.1165 0.0179
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5691 0.8986 0.4709
0.8986 0.1556 -0.1329
0.4709 -0.1329 0.4137
Total spin-spin coupling tensor J (Hz):
16.7285 0.5228 0.2636
0.4401 17.4726 0.0012
0.2143 0.0052 17.5270
Diagonalized JT*J matrix:
J[12,13](DSO) -4.891 -4.614 1.257 iso= -2.749
J[12,13](PSO) 4.832 4.336 -1.887 iso= 2.427
J[12,13](FC) 17.376 17.376 17.376 iso= 17.376
J[12,13](SD) 0.388 -0.051 0.231 iso= 0.189
J[12,13](SD/FC) -1.255 0.466 0.789 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 16.450 17.512 17.766 iso= 17.243
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1737
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6398 -2.2690 -1.3692
2.4635 2.5685 -0.7661
1.4068 -1.0045 3.5663
Paramagnetic contribution to J (Hz):
-2.4835 2.3541 1.5061
-2.3987 -3.2155 0.7198
-1.2818 0.9588 -4.1487
Fermi-contact contribution to J (Hz):
-0.1395 0.0000 0.0000
0.0000 -0.1395 0.0000
0.0000 0.0000 -0.1395
Spin-dipolar contribution to J (Hz):
-0.0506 0.2407 0.1366
-0.2353 -0.0575 -0.0579
-0.1425 -0.0316 -0.0076
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.1083 0.0540 0.1099
0.0540 -0.5722 -0.0214
0.1099 -0.0214 -0.5362
Total spin-spin coupling tensor J (Hz):
2.0746 0.3799 0.3834
-0.1165 -1.4162 -0.1257
0.0924 -0.0987 -1.2656
Diagonalized JT*J matrix:
J[12,14](DSO) 4.086 2.274 3.415 iso= 3.258
J[12,14](PSO) -4.648 -2.706 -2.494 iso= -3.283
J[12,14](FC) -0.139 -0.139 -0.139 iso= -0.139
J[12,14](SD) 0.019 -0.078 -0.056 iso= -0.039
J[12,14](SD/FC) -0.529 -0.346 0.876 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) -1.212 -0.996 1.601 iso= -0.202
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6564
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8287 -1.0842 -0.5833
1.0895 -0.6778 -0.2001
0.6950 -0.3153 -0.3873
Paramagnetic contribution to J (Hz):
-0.6986 1.0866 0.5943
-1.0763 0.6342 0.2036
-0.6777 0.3183 0.3416
Fermi-contact contribution to J (Hz):
0.0003 0.0000 0.0000
0.0000 0.0003 0.0000
0.0000 0.0000 0.0003
Spin-dipolar contribution to J (Hz):
-0.0183 0.0176 0.0090
0.0054 -0.0030 -0.0055
0.0017 -0.0049 0.0041
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0250 -0.0141 -0.0067
-0.0141 -0.0176 -0.0108
-0.0067 -0.0108 -0.0071
Total spin-spin coupling tensor J (Hz):
0.1370 0.0060 0.0132
0.0046 -0.0639 -0.0128
0.0121 -0.0127 -0.0486
Diagonalized JT*J matrix:
J[12,15](DSO) -0.239 -0.825 0.828 iso= -0.079
J[12,15](PSO) 0.190 0.783 -0.696 iso= 0.092
J[12,15](FC) 0.000 0.000 0.000 iso= 0.000
J[12,15](SD) 0.007 -0.007 -0.017 iso= -0.006
J[12,15](SD/FC) -0.000 -0.022 0.023 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.042 -0.072 0.138 iso= 0.008
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7273
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3791 -0.6204 -0.4038
-0.8586 0.3089 1.1373
-0.5388 1.1424 -1.0588
Paramagnetic contribution to J (Hz):
2.3642 0.5576 0.3691
0.8345 -0.2114 -1.0510
0.5269 -1.0579 1.0556
Fermi-contact contribution to J (Hz):
0.2412 0.0000 0.0000
0.0000 0.2412 0.0000
0.0000 0.0000 0.2412
Spin-dipolar contribution to J (Hz):
0.0636 0.0045 0.0060
0.0111 0.0592 0.0316
0.0096 0.0314 0.0251
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2154 0.1918 0.0956
0.1918 0.1098 0.0251
0.0956 0.0251 0.1055
Total spin-spin coupling tensor J (Hz):
0.0745 0.1335 0.0669
0.1788 0.5077 0.1430
0.0933 0.1410 0.3686
Diagonalized JT*J matrix:
J[12,18](DSO) -1.475 -1.702 0.048 iso= -1.043
J[12,18](PSO) 1.509 1.650 0.050 iso= 1.069
J[12,18](FC) 0.241 0.241 0.241 iso= 0.241
J[12,18](SD) 0.059 0.006 0.083 iso= 0.049
J[12,18](SD/FC) -0.312 0.085 0.226 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) 0.022 0.281 0.649 iso= 0.317
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8568
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9059 1.2622 0.7210
2.2705 -0.0395 1.5699
1.3041 1.5045 -1.5405
Paramagnetic contribution to J (Hz):
2.8111 -1.1055 -0.6281
-2.2078 0.0837 -1.4738
-1.2665 -1.4033 1.4881
Fermi-contact contribution to J (Hz):
-0.4472 0.0000 0.0000
0.0000 -0.4472 0.0000
0.0000 0.0000 -0.4472
Spin-dipolar contribution to J (Hz):
-0.0155 -0.0910 -0.0544
0.0334 -0.0009 -0.0016
0.0184 -0.0083 0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0495 -0.1465 -0.1033
-0.1465 -0.0908 -0.2222
-0.1033 -0.2222 0.1405
Total spin-spin coupling tensor J (Hz):
-0.6069 -0.0808 -0.0648
-0.0504 -0.4947 -0.1277
-0.0474 -0.1294 -0.3580
Diagonalized JT*J matrix:
J[13,14](DSO) -2.497 -2.663 0.674 iso= -1.495
J[13,14](PSO) 2.383 2.561 -0.561 iso= 1.461
J[13,14](FC) -0.447 -0.447 -0.447 iso= -0.447
J[13,14](SD) 0.005 0.024 -0.045 iso= -0.005
J[13,14](SD/FC) 0.276 0.023 -0.298 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -0.280 -0.503 -0.677 iso= -0.487
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7088
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7331 0.6846 0.5025
-1.5006 -1.3632 -0.2846
-0.7793 -0.1608 -1.1616
Paramagnetic contribution to J (Hz):
-0.5977 -0.7151 -0.5100
1.4477 1.3339 0.2934
0.7588 0.1709 1.1170
Fermi-contact contribution to J (Hz):
0.0733 0.0000 0.0000
0.0000 0.0733 0.0000
0.0000 0.0000 0.0733
Spin-dipolar contribution to J (Hz):
-0.0022 0.0044 0.0017
-0.0108 0.0035 -0.0066
-0.0072 -0.0057 0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0742 0.0041 -0.0056
0.0041 0.0207 -0.0293
-0.0056 -0.0293 0.0533
Total spin-spin coupling tensor J (Hz):
0.1322 -0.0221 -0.0114
-0.0596 0.0682 -0.0271
-0.0333 -0.0250 0.0918
Diagonalized JT*J matrix:
J[13,17](DSO) -1.541 -1.023 0.773 iso= -0.597
J[13,17](PSO) 1.506 0.974 -0.627 iso= 0.618
J[13,17](FC) 0.073 0.073 0.073 iso= 0.073
J[13,17](SD) -0.003 0.014 0.000 iso= 0.004
J[13,17](SD/FC) -0.003 0.071 -0.068 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.032 0.108 0.152 iso= 0.097
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3499
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.9324 1.4413 0.8742
-4.0654 1.4477 -0.8586
-2.3484 -0.5414 2.0573
Paramagnetic contribution to J (Hz):
-2.3297 -2.0035 -1.1437
3.5490 -1.6892 0.9380
2.1054 0.6181 -2.4538
Fermi-contact contribution to J (Hz):
-0.4002 0.0000 0.0000
0.0000 -0.4002 0.0000
0.0000 0.0000 -0.4002
Spin-dipolar contribution to J (Hz):
0.0763 -0.1613 -0.0883
0.1080 0.0259 0.0348
0.0703 0.0187 -0.0066
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5014 -0.5339 -0.2720
-0.5339 -0.2737 -0.1046
-0.2720 -0.1046 -0.2275
Total spin-spin coupling tensor J (Hz):
0.7802 -1.2574 -0.6298
-0.9424 -0.8894 0.0095
-0.4446 -0.0091 -1.0309
Diagonalized JT*J matrix:
J[13,18](DSO) 2.510 2.541 1.386 iso= 2.146
J[13,18](PSO) -2.938 -2.092 -1.443 iso= -2.158
J[13,18](FC) -0.400 -0.400 -0.400 iso= -0.400
J[13,18](SD) -0.022 0.069 0.048 iso= 0.032
J[13,18](SD/FC) -0.150 0.346 -0.196 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -1.000 0.464 -0.605 iso= -0.380
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4852
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7728 -3.3637 -1.6978
2.9823 -2.7828 -0.8557
2.0076 -1.2065 -1.6286
Paramagnetic contribution to J (Hz):
-2.8228 3.5186 1.8649
-3.2017 1.9653 0.6207
-2.0591 0.9922 1.0649
Fermi-contact contribution to J (Hz):
8.5627 0.0000 0.0000
0.0000 8.5627 0.0000
0.0000 0.0000 8.5627
Spin-dipolar contribution to J (Hz):
0.1943 -0.1999 -0.1020
0.1929 0.0603 0.0967
0.1292 0.0751 -0.0362
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2146 0.0127 -0.0138
0.0127 0.0716 -0.0631
-0.0138 -0.0631 0.1432
Total spin-spin coupling tensor J (Hz):
9.4924 -0.0323 0.0513
-0.0137 7.8772 -0.2014
0.0639 -0.2022 8.1061
Diagonalized JT*J matrix:
J[14,15](DSO) -3.386 -1.035 3.783 iso= -0.213
J[14,15](PSO) 2.438 0.599 -2.830 iso= 0.069
J[14,15](FC) 8.563 8.563 8.563 iso= 8.563
J[14,15](SD) 0.111 -0.087 0.195 iso= 0.073
J[14,15](SD/FC) 0.035 0.181 -0.215 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 7.760 8.221 9.495 iso= 8.492
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3316
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2171 -2.6085 -1.3844
-0.7224 -2.2206 0.2552
-0.2834 0.1514 -2.6535
Paramagnetic contribution to J (Hz):
0.2861 2.4784 1.3160
0.7039 2.1824 -0.2387
0.2802 -0.1411 2.5913
Fermi-contact contribution to J (Hz):
1.4109 0.0000 0.0000
0.0000 1.4109 0.0000
0.0000 0.0000 1.4109
Spin-dipolar contribution to J (Hz):
0.0294 -0.0656 -0.0368
0.0691 0.0266 0.0185
0.0419 0.0112 0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2372 0.2015 0.0917
0.2015 0.0548 -0.0918
0.0917 -0.0918 0.1821
Total spin-spin coupling tensor J (Hz):
1.2721 0.0058 -0.0135
0.2522 1.4541 -0.0569
0.1303 -0.0704 1.5410
Diagonalized JT*J matrix:
J[14,16](DSO) 0.906 -3.271 -2.726 iso= -1.697
J[14,16](PSO) -0.792 3.194 2.658 iso= 1.687
J[14,16](FC) 1.411 1.411 1.411 iso= 1.411
J[14,16](SD) 0.029 0.036 0.001 iso= 0.022
J[14,16](SD/FC) -0.366 0.135 0.231 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 1.187 1.505 1.575 iso= 1.422
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3411
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6415 0.6600 0.3426
-0.5574 0.1348 1.7179
-0.3685 1.7862 -1.8377
Paramagnetic contribution to J (Hz):
3.5554 -0.6299 -0.3259
0.5221 -0.0763 -1.6455
0.3470 -1.7102 1.8123
Fermi-contact contribution to J (Hz):
2.2292 0.0000 0.0000
0.0000 2.2292 0.0000
0.0000 0.0000 2.2292
Spin-dipolar contribution to J (Hz):
0.0045 0.0629 0.0366
-0.0621 -0.0052 -0.0106
-0.0365 -0.0037 0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1247 0.0056 -0.0022
0.0056 -0.2036 -0.2494
-0.0022 -0.2494 0.0790
Total spin-spin coupling tensor J (Hz):
2.2724 0.0986 0.0512
-0.0918 2.0789 -0.1877
-0.0602 -0.1771 2.2858
Diagonalized JT*J matrix:
J[14,18](DSO) 1.153 -3.637 -2.860 iso= -1.781
J[14,18](PSO) -1.051 3.551 2.792 iso= 1.764
J[14,18](FC) 2.229 2.229 2.229 iso= 2.229
J[14,18](SD) -0.009 0.004 0.007 iso= 0.001
J[14,18](SD/FC) -0.349 0.124 0.225 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) 1.973 2.272 2.392 iso= 2.212
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5082
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7640 -5.8458 -3.4398
0.3721 1.1775 1.4709
0.1921 1.1280 -0.6362
Paramagnetic contribution to J (Hz):
1.3482 5.3336 3.1413
-1.2359 -0.9019 -1.1079
-0.6960 -0.7456 0.4044
Fermi-contact contribution to J (Hz):
7.7589 0.0000 0.0000
0.0000 7.7589 0.0000
0.0000 0.0000 7.7589
Spin-dipolar contribution to J (Hz):
0.1406 -0.2065 -0.1095
0.1533 0.1160 0.1164
0.1007 0.0955 -0.0065
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0352 0.0948 0.0413
0.0948 -0.0803 -0.1598
0.0413 -0.1598 0.1155
Total spin-spin coupling tensor J (Hz):
7.4486 -0.6239 -0.3667
-0.6158 8.0702 0.3195
-0.3619 0.3180 7.6361
Diagonalized JT*J matrix:
J[15,16](DSO) -3.621 -1.306 3.703 iso= -0.408
J[15,16](PSO) 2.736 0.878 -2.763 iso= 0.284
J[15,16](FC) 7.759 7.759 7.759 iso= 7.759
J[15,16](SD) 0.128 -0.068 0.190 iso= 0.083
J[15,16](SD/FC) 0.020 0.206 -0.225 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 7.022 7.469 8.664 iso= 7.718
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3402
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3876 -0.9044 -0.5585
0.9019 -0.0478 1.6810
0.4967 1.5816 -1.8893
Paramagnetic contribution to J (Hz):
3.3041 0.8525 0.5273
-0.8504 0.1151 -1.5989
-0.4674 -1.5051 1.8671
Fermi-contact contribution to J (Hz):
1.6397 0.0000 0.0000
0.0000 1.6397 0.0000
0.0000 0.0000 1.6397
Spin-dipolar contribution to J (Hz):
0.0133 -0.0533 -0.0306
0.0511 0.0032 0.0021
0.0304 -0.0036 0.0041
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1278 0.0035 -0.0035
0.0035 -0.2068 -0.2520
-0.0035 -0.2520 0.0789
Total spin-spin coupling tensor J (Hz):
1.6973 -0.1017 -0.0653
0.1062 1.5033 -0.1678
0.0562 -0.1792 1.7004
Diagonalized JT*J matrix:
J[15,17](DSO) 0.896 -3.381 -2.840 iso= -1.775
J[15,17](PSO) -0.783 3.297 2.772 iso= 1.762
J[15,17](FC) 1.640 1.640 1.640 iso= 1.640
J[15,17](SD) 0.003 0.013 0.004 iso= 0.007
J[15,17](SD/FC) -0.353 0.127 0.226 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 1.403 1.697 1.802 iso= 1.634
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5096
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8485 -0.3724 -0.2460
5.8425 0.9489 1.6559
3.3849 1.3132 -0.3801
Paramagnetic contribution to J (Hz):
1.3979 1.2454 0.7547
-5.3392 -0.7315 -1.2514
-3.0921 -0.8883 0.2171
Fermi-contact contribution to J (Hz):
7.9635 0.0000 0.0000
0.0000 7.9635 0.0000
0.0000 0.0000 7.9635
Spin-dipolar contribution to J (Hz):
0.1285 -0.1728 -0.0895
0.2094 0.1060 0.1153
0.1339 0.0949 -0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0239 -0.0948 -0.0672
-0.0948 -0.0803 -0.1713
-0.0672 -0.1713 0.1040
Total spin-spin coupling tensor J (Hz):
7.6175 0.6054 0.3520
0.6180 8.2067 0.3485
0.3595 0.3485 7.8946
Diagonalized JT*J matrix:
J[16,17](DSO) -3.645 -1.334 3.699 iso= -0.427
J[16,17](PSO) 2.737 0.907 -2.760 iso= 0.294
J[16,17](FC) 7.964 7.964 7.964 iso= 7.964
J[16,17](SD) 0.115 -0.072 0.182 iso= 0.075
J[16,17](SD/FC) 0.036 0.207 -0.243 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 7.207 7.670 8.841 iso= 7.906
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3371
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2400 0.6414 0.5147
2.4954 -2.4123 0.3511
1.5980 0.2489 -2.5441
Paramagnetic contribution to J (Hz):
0.3040 -0.6291 -0.5002
-2.3731 2.3687 -0.3291
-1.5192 -0.2329 2.4880
Fermi-contact contribution to J (Hz):
1.5047 0.0000 0.0000
0.0000 1.5047 0.0000
0.0000 0.0000 1.5047
Spin-dipolar contribution to J (Hz):
0.0203 -0.0670 -0.0382
0.0586 0.0208 0.0139
0.0351 0.0068 0.0088
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2420 -0.1783 -0.1302
-0.1783 0.0742 -0.1046
-0.1302 -0.1046 0.1676
Total spin-spin coupling tensor J (Hz):
1.3470 -0.2330 -0.1538
0.0026 1.5561 -0.0687
-0.0162 -0.0818 1.6250
Diagonalized JT*J matrix:
J[16,18](DSO) 0.897 -3.316 -2.778 iso= -1.732
J[16,18](PSO) -0.786 3.239 2.708 iso= 1.720
J[16,18](FC) 1.505 1.505 1.505 iso= 1.505
J[16,18](SD) 0.018 0.029 0.003 iso= 0.017
J[16,18](SD/FC) -0.370 0.134 0.236 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 1.264 1.590 1.674 iso= 1.509
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5002
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7293 -3.1597 -1.5766
3.1286 -2.8919 -0.8449
2.0973 -1.1922 -1.7307
Paramagnetic contribution to J (Hz):
-2.7906 3.3142 1.7427
-3.3391 2.1016 0.6250
-2.1444 0.9924 1.1776
Fermi-contact contribution to J (Hz):
8.1545 0.0000 0.0000
0.0000 8.1545 0.0000
0.0000 0.0000 8.1545
Spin-dipolar contribution to J (Hz):
0.1879 -0.1978 -0.1018
0.1803 0.0696 0.0963
0.1209 0.0755 -0.0276
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2230 0.0220 -0.0094
0.0220 0.0739 -0.0660
-0.0094 -0.0660 0.1496
Total spin-spin coupling tensor J (Hz):
9.0580 -0.0213 0.0549
-0.0082 7.5077 -0.1897
0.0643 -0.1903 7.7234
Diagonalized JT*J matrix:
J[17,18](DSO) -3.485 -1.150 3.742 iso= -0.298
J[17,18](PSO) 2.573 0.716 -2.800 iso= 0.163
J[17,18](FC) 8.155 8.155 8.155 iso= 8.155
J[17,18](SD) 0.120 -0.078 0.188 iso= 0.077
J[17,18](SD/FC) 0.035 0.189 -0.224 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 7.397 7.831 9.061 iso= 8.096
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
11 H 12 H 13 H 14 H 15 H 16 H
11 H 0.000 2.282 -0.081 0.000 0.000 0.000
12 H 2.282 0.000 17.243 -0.202 0.008 0.000
13 H -0.081 17.243 0.000 -0.487 0.000 0.000
14 H 0.000 -0.202 -0.487 0.000 8.492 1.422
15 H 0.000 0.008 0.000 8.492 0.000 7.718
16 H 0.000 0.000 0.000 1.422 7.718 0.000
17 H 0.000 0.000 0.097 0.000 1.634 7.906
18 H 0.000 0.317 -0.380 2.212 0.000 1.509
17 H 18 H
11 H 0.000 0.000
12 H 0.000 0.317
13 H 0.097 -0.380
14 H 0.000 2.212
15 H 1.634 0.000
16 H 7.906 1.509
17 H 0.000 8.096
18 H 8.096 0.000
NMR spin-spin coupling calculation done in 4.0 sec
Maximum memory used throughout the entire PROP-calculation: 169.8 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 ... 197.081 sec (= 3.285 min)
Startup calculation ... 8.686 sec (= 0.145 min) 4.4 %
SCF iterations ... 103.351 sec (= 1.723 min) 52.4 %
Property integrals ... 6.051 sec (= 0.101 min) 3.1 %
SCF Response ... 73.968 sec (= 1.233 min) 37.5 %
Property calculations ... 5.025 sec (= 0.084 min) 2.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 17 seconds 891 msec
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