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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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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 11:52:13 2026
* Host name: algochem-pc1
* Process ID: 18663
* Working dir.: /home/kilian/NMRProject/Vanilla/4-Hydroxybenzaldehyd
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.621354 0.072548 -0.130339
O -3.330573 -0.921822 -0.100239
C -1.145361 0.063104 -0.059157
C -0.448733 -1.160426 0.050246
C 0.942877 -1.177710 0.118213
C 1.667649 0.037161 0.077968
O 3.020274 0.078227 0.140731
C 0.980321 1.265797 -0.031320
C -0.413100 1.269294 -0.098814
H -3.071741 1.109373 -0.218711
H -1.037662 -2.089994 0.079569
H 1.487884 -2.132916 0.203743
H 3.359902 -0.833798 0.213294
H 1.565475 2.196039 -0.060772
H -0.955859 2.225123 -0.184410
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.953641 0.137096 -0.246305
1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189424
2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111791
3 C 6.0000 0 12.011 -0.847982 -2.192887 0.094951
4 C 6.0000 0 12.011 1.781779 -2.225549 0.223390
5 C 6.0000 0 12.011 3.151400 0.070224 0.147338
6 O 8.0000 0 15.999 5.707491 0.147828 0.265943
7 C 6.0000 0 12.011 1.852538 2.392010 -0.059186
8 C 6.0000 0 12.011 -0.780646 2.398618 -0.186731
9 H 1.0000 0 1.008 -5.804749 2.096411 -0.413304
10 H 1.0000 0 1.008 -1.960897 -3.949516 0.150364
11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018
12 H 1.0000 0 1.008 6.349295 -1.575650 0.403067
13 H 1.0000 0 1.008 2.958319 4.149912 -0.114842
14 H 1.0000 0 1.008 -1.806312 4.204873 -0.348484
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
O 1 0 0 1.221748458915 0.00000000 0.00000000
C 1 2 0 1.477738610956 124.98914172 0.00000000
C 3 1 2 1.412191646942 120.13119572 0.12479893
C 4 3 1 1.393375987250 120.47727515 180.01585862
C 5 4 3 1.415212230957 119.96328319 0.00000000
O 6 5 4 1.354702919887 122.41507264 179.98618804
C 6 5 4 1.412058804379 119.98990316 0.00000000
C 8 6 5 1.395059049749 119.47935835 0.00000000
H 1 2 3 1.133871306974 121.03569188 179.99453923
H 4 3 1 1.100815094371 118.01984343 0.00000000
H 5 4 3 1.103071399949 120.52930201 179.99614887
H 7 6 5 0.975910942647 108.81981312 0.00000000
H 8 6 5 1.099373822948 118.63544087 180.00554260
H 9 8 6 1.102507634685 119.84440448 180.01110412
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
O 1 0 0 2.308769991890 0.00000000 0.00000000
C 1 2 0 2.792521272227 124.98914172 0.00000000
C 3 1 2 2.668655461332 120.13119572 0.12479893
C 4 3 1 2.633099017485 120.47727515 180.01585862
C 5 4 3 2.674363537884 119.96328319 0.00000000
O 6 5 4 2.560017511410 122.41507264 179.98618804
C 6 5 4 2.668404425268 119.98990316 0.00000000
C 8 6 5 2.636279544674 119.47935835 0.00000000
H 1 2 3 2.142706241291 121.03569188 179.99453923
H 4 3 1 2.080239052447 118.01984343 0.00000000
H 5 4 3 2.084502852064 120.52930201 179.99614887
H 7 6 5 1.844204412700 108.81981312 0.00000000
H 8 6 5 2.077515444174 118.63544087 180.00554260
H 9 8 6 2.083437490111 119.84440448 180.01110412
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1O basis set group => 2
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 6O basis set group => 2
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type O : 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 0C basis set group => 1
Atom 1O basis set group => 2
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 6O basis set group => 2
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type O : 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 0C basis set group => 1
Atom 1O basis set group => 2
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 6O basis set group => 2
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type O : 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 0C basis set group => 1
Atom 1O basis set group => 2
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 6O basis set group => 2
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type O : 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 0C basis set group => 1
Atom 1O basis set group => 2
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 6O basis set group => 2
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H 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 ... 15
Number of basis functions ... 1023
Number of shells ... 315
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 ... 5253
# of shells in Aux-J ... 1179
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5253
# of shells in Aux-JK ... 1179
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5253
# of shells in Aux-C ... 1179
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 315
=> 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 ... 49770
Shell pairs after pre-screening ... 35267
Total number of primitive shell pairs ... 95082
Primitive shell pairs kept ... 53437
la=0 lb=0: 4768 shell pairs
la=1 lb=0: 7884 shell pairs
la=1 lb=1: 3348 shell pairs
la=2 lb=0: 4984 shell pairs
la=2 lb=1: 4226 shell pairs
la=2 lb=2: 1377 shell pairs
la=3 lb=0: 2575 shell pairs
la=3 lb=1: 2209 shell pairs
la=3 lb=2: 1387 shell pairs
la=3 lb=3: 380 shell pairs
la=4 lb=0: 787 shell pairs
la=4 lb=1: 650 shell pairs
la=4 lb=2: 427 shell pairs
la=4 lb=3: 227 shell pairs
la=4 lb=4: 38 shell pairs
Checking whether 4 symmetric matrices of dimension 1023 fit in memory
:Max Core in MB = 4096.00
MB in use = 51.16
MB left = 4044.84
MB needed = 15.98
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.985170781959 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.185e-06
Time for diagonalization ... 0.106 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.063 sec
Total time needed ... 0.176 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 ... 77204
Total number of batches ... 1213
Average number of points per batch ... 63
Average number of grid points per atom ... 5147
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 4.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 105.6 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 .... 5253
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 64
Basis Dimension Dim .... 1023
Nuclear Repulsion ENuc .... 395.9851707820 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 ( 0.2 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 64.000182465
EX = -53.820074873
EC = -2.127395765
EX+EC = -55.947470638
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 ( 0.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.4 sec
Maximum memory used throughout the entire GUESS-calculation: 89.3 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 -420.2782353494404788 0.00e+00 1.06e-03 3.58e-02 2.68e-01 0.700 4.0
Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization
Will do a full diagonalization
2 -420.3882008931678911 -1.10e-01 7.61e-04 2.03e-02 8.08e-02 0.700 4.0
***Turning on AO-DIIS***
3 -420.4228127244969073 -3.46e-02 3.47e-04 9.12e-03 2.17e-02 0.700 3.9
4 -420.4445221542447371 -2.17e-02 5.56e-04 1.90e-02 1.33e-02 0.000 3.9
5 -420.4947216312660885 -5.02e-02 2.12e-04 6.57e-03 7.80e-03 0.000 3.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -420.4952518697109554 -5.30e-04 1.03e-04 2.91e-03 1.91e-03 4.0
*** Restarting incremental Fock matrix formation ***
7 -420.4953033941548028 -5.15e-05 9.09e-05 2.98e-03 4.70e-04 4.1
8 -420.4952852622390083 1.81e-05 2.59e-05 6.21e-04 1.41e-03 3.4
9 -420.4953130004516879 -2.77e-05 3.06e-05 9.69e-04 2.02e-04 3.3
10 -420.4953122801911150 7.20e-07 5.56e-06 2.64e-04 3.13e-04 3.3
11 -420.4953142128091486 -1.93e-06 1.49e-05 4.86e-04 1.41e-04 3.2
12 -420.4953138037204781 4.09e-07 6.85e-06 2.01e-04 2.72e-04 3.1
13 -420.4953146600937544 -8.56e-07 5.09e-06 1.54e-04 2.83e-05 3.0
14 -420.4953143925844188 2.68e-07 2.72e-06 7.56e-05 3.89e-05 3.1
15 -420.4953148100987619 -4.18e-07 1.99e-06 6.21e-05 7.41e-06 3.1
16 -420.4953148450551907 -3.50e-08 6.98e-07 1.51e-05 1.23e-05 3.0
17 -420.4953148304580282 1.46e-08 1.62e-06 4.41e-05 4.64e-06 2.7
18 -420.4953147656965484 6.48e-08 1.16e-06 3.69e-05 4.04e-06 2.9
19 -420.4953147929910529 -2.73e-08 1.55e-06 3.76e-05 8.28e-07 3.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -420.49531461980757 Eh -11442.25922 eV
Components:
Nuclear Repulsion : 395.98517078195948 Eh 10775.30430 eV
Electronic Energy : -816.48048540176706 Eh -22217.56353 eV
One Electron Energy: -1355.74123119564501 Eh -36891.59443 eV
Two Electron Energy: 539.26074579387796 Eh 14674.03091 eV
Virial components:
Potential Energy : -839.02502764040287 Eh -22831.03171 eV
Kinetic Energy : 418.52971302059530 Eh 11388.77249 eV
Virial Ratio : 2.00469644457266
DFT components:
N(Alpha) : 31.999999422651 electrons
N(Beta) : 31.999999422651 electrons
N(Total) : 63.999998845303 electrons
E(X) : -54.696392385349 Eh
E(C) : -2.129581663699 Eh
E(XC) : -56.825974049048 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.7295e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7555e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5532e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9131e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2789e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.8094e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.812018 -511.9010
1 2.0000 -18.741058 -509.9701
2 2.0000 -9.977920 -271.5130
3 2.0000 -9.966075 -271.1907
4 2.0000 -9.918163 -269.8869
5 2.0000 -9.915372 -269.8110
6 2.0000 -9.914586 -269.7896
7 2.0000 -9.909920 -269.6626
8 2.0000 -9.907508 -269.5970
9 2.0000 -1.005623 -27.3644
10 2.0000 -0.948574 -25.8120
11 2.0000 -0.794680 -21.6243
12 2.0000 -0.700248 -19.0547
13 2.0000 -0.698706 -19.0128
14 2.0000 -0.600161 -16.3312
15 2.0000 -0.580631 -15.7998
16 2.0000 -0.522963 -14.2305
17 2.0000 -0.513848 -13.9825
18 2.0000 -0.465532 -12.6678
19 2.0000 -0.428265 -11.6537
20 2.0000 -0.406448 -11.0600
21 2.0000 -0.394041 -10.7224
22 2.0000 -0.392852 -10.6900
23 2.0000 -0.391483 -10.6528
24 2.0000 -0.361878 -9.8472
25 2.0000 -0.360725 -9.8158
26 2.0000 -0.350467 -9.5367
27 2.0000 -0.314262 -8.5515
28 2.0000 -0.311503 -8.4764
29 2.0000 -0.253279 -6.8921
30 2.0000 -0.223826 -6.0906
31 2.0000 -0.212653 -5.7866
32 0.0000 -0.097672 -2.6578
33 0.0000 -0.065538 -1.7834
34 0.0000 -0.033993 -0.9250
35 0.0000 -0.012247 -0.3333
36 0.0000 -0.005373 -0.1462
37 0.0000 0.007408 0.2016
38 0.0000 0.020970 0.5706
39 0.0000 0.030007 0.8165
40 0.0000 0.048207 1.3118
41 0.0000 0.050004 1.3607
42 0.0000 0.057336 1.5602
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.183713
1 O : -0.357258
2 C : -0.007577
3 C : -0.057886
4 C : -0.137369
5 C : 0.238246
6 O : -0.341255
7 C : -0.145282
8 C : -0.069469
9 H : 0.038202
10 H : 0.136613
11 H : 0.060459
12 H : 0.247973
13 H : 0.113079
14 H : 0.097812
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.107168 s : 3.107168
pz : 0.744966 p : 2.520682
px : 0.881408
py : 0.894307
dz2 : 0.006297 d : 0.175085
dxz : 0.029828
dyz : 0.017407
dx2y2 : 0.079091
dxy : 0.042462
f0 : 0.001338 f : 0.012186
f+1 : 0.000763
f-1 : 0.000992
f+2 : 0.000899
f-2 : 0.001647
f+3 : 0.002343
f-3 : 0.004204
g0 : 0.000034 g : 0.001166
g+1 : 0.000061
g-1 : 0.000074
g+2 : 0.000060
g-2 : 0.000100
g+3 : 0.000165
g-3 : 0.000014
g+4 : 0.000317
g-4 : 0.000342
1 O s : 3.870034 s : 3.870034
pz : 1.330233 p : 4.445021
px : 1.644532
py : 1.470257
dz2 : 0.003649 d : 0.039038
dxz : 0.005631
dyz : 0.009556
dx2y2 : 0.010393
dxy : 0.009809
f0 : 0.000326 f : 0.002945
f+1 : 0.000089
f-1 : 0.000122
f+2 : 0.000092
f-2 : 0.000779
f+3 : 0.000531
f-3 : 0.001007
g0 : 0.000007 g : 0.000221
g+1 : 0.000018
g-1 : 0.000033
g+2 : 0.000008
g-2 : 0.000015
g+3 : 0.000040
g-3 : 0.000004
g+4 : 0.000044
g-4 : 0.000051
2 C s : 3.173265 s : 3.173265
pz : 0.986646 p : 2.681608
px : 0.839395
py : 0.855568
dz2 : 0.008440 d : 0.141522
dxz : 0.016190
dyz : 0.024653
dx2y2 : 0.053881
dxy : 0.038358
f0 : 0.001718 f : 0.010649
f+1 : 0.000939
f-1 : 0.000811
f+2 : 0.000505
f-2 : 0.001121
f+3 : 0.001531
f-3 : 0.004025
g0 : 0.000014 g : 0.000532
g+1 : 0.000025
g-1 : 0.000034
g+2 : 0.000030
g-2 : 0.000036
g+3 : 0.000101
g-3 : 0.000003
g+4 : 0.000149
g-4 : 0.000138
3 C s : 3.167944 s : 3.167944
pz : 0.894321 p : 2.776859
px : 0.919344
py : 0.963195
dz2 : 0.006208 d : 0.104082
dxz : 0.023237
dyz : 0.011319
dx2y2 : 0.020595
dxy : 0.042725
f0 : 0.001255 f : 0.008499
f+1 : 0.000783
f-1 : 0.000835
f+2 : 0.001068
f-2 : 0.000595
f+3 : 0.001183
f-3 : 0.002779
g0 : 0.000014 g : 0.000502
g+1 : 0.000035
g-1 : 0.000020
g+2 : 0.000032
g-2 : 0.000032
g+3 : 0.000084
g-3 : 0.000002
g+4 : 0.000139
g-4 : 0.000144
4 C s : 3.184786 s : 3.184786
pz : 1.005882 p : 2.869297
px : 0.917245
py : 0.946171
dz2 : 0.007088 d : 0.074524
dxz : 0.016142
dyz : 0.008611
dx2y2 : 0.015440
dxy : 0.027243
f0 : 0.001403 f : 0.008268
f+1 : 0.000851
f-1 : 0.000811
f+2 : 0.000940
f-2 : 0.000562
f+3 : 0.001296
f-3 : 0.002405
g0 : 0.000015 g : 0.000493
g+1 : 0.000031
g-1 : 0.000021
g+2 : 0.000029
g-2 : 0.000031
g+3 : 0.000086
g-3 : 0.000002
g+4 : 0.000134
g-4 : 0.000144
5 C s : 3.090713 s : 3.090713
pz : 0.910927 p : 2.498915
px : 0.700199
py : 0.887789
dz2 : 0.007887 d : 0.155828
dxz : 0.047136
dyz : 0.025433
dx2y2 : 0.016208
dxy : 0.059165
f0 : 0.002203 f : 0.015369
f+1 : 0.001269
f-1 : 0.000937
f+2 : 0.002440
f-2 : 0.001101
f+3 : 0.001781
f-3 : 0.005637
g0 : 0.000034 g : 0.000930
g+1 : 0.000128
g-1 : 0.000036
g+2 : 0.000084
g-2 : 0.000049
g+3 : 0.000136
g-3 : 0.000003
g+4 : 0.000252
g-4 : 0.000208
6 O s : 3.790753 s : 3.790753
pz : 1.751601 p : 4.509168
px : 1.311068
py : 1.446498
dz2 : 0.004262 d : 0.038272
dxz : 0.009936
dyz : 0.001981
dx2y2 : 0.012817
dxy : 0.009276
f0 : 0.000493 f : 0.002841
f+1 : 0.000495
f-1 : 0.000322
f+2 : 0.000399
f-2 : 0.000044
f+3 : 0.000525
f-3 : 0.000562
g0 : 0.000013 g : 0.000222
g+1 : 0.000026
g-1 : 0.000003
g+2 : 0.000026
g-2 : 0.000006
g+3 : 0.000026
g-3 : 0.000002
g+4 : 0.000049
g-4 : 0.000070
7 C s : 3.178074 s : 3.178074
pz : 0.992417 p : 2.873780
px : 0.930817
py : 0.950547
dz2 : 0.006245 d : 0.084686
dxz : 0.018362
dyz : 0.010824
dx2y2 : 0.018540
dxy : 0.030716
f0 : 0.001348 f : 0.008247
f+1 : 0.000869
f-1 : 0.000881
f+2 : 0.000933
f-2 : 0.000524
f+3 : 0.001234
f-3 : 0.002460
g0 : 0.000015 g : 0.000495
g+1 : 0.000029
g-1 : 0.000018
g+2 : 0.000031
g-2 : 0.000034
g+3 : 0.000085
g-3 : 0.000003
g+4 : 0.000138
g-4 : 0.000142
8 C s : 3.147470 s : 3.147470
pz : 0.914158 p : 2.802024
px : 0.934928
py : 0.952939
dz2 : 0.006488 d : 0.110981
dxz : 0.023424
dyz : 0.011208
dx2y2 : 0.025458
dxy : 0.044403
f0 : 0.001307 f : 0.008494
f+1 : 0.000774
f-1 : 0.000796
f+2 : 0.001011
f-2 : 0.000668
f+3 : 0.001240
f-3 : 0.002699
g0 : 0.000014 g : 0.000499
g+1 : 0.000038
g-1 : 0.000022
g+2 : 0.000031
g-2 : 0.000030
g+3 : 0.000084
g-3 : 0.000001
g+4 : 0.000132
g-4 : 0.000147
9 H s : 0.921412 s : 0.921412
pz : 0.009311 p : 0.036884
px : 0.010634
py : 0.016939
dz2 : 0.000308 d : 0.003484
dxz : 0.000243
dyz : 0.000966
dx2y2 : 0.000985
dxy : 0.000981
f0 : 0.000004 f : 0.000018
f+1 : 0.000000
f-1 : -0.000000
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000006
10 H s : 0.816435 s : 0.816435
pz : 0.014748 p : 0.043163
px : 0.017178
py : 0.011236
dz2 : 0.000181 d : 0.003764
dxz : 0.000471
dyz : 0.000937
dx2y2 : 0.001367
dxy : 0.000807
f0 : 0.000006 f : 0.000026
f+1 : 0.000001
f-1 : -0.000000
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000009
11 H s : 0.889493 s : 0.889493
pz : 0.019589 p : 0.046004
px : 0.012276
py : 0.014139
dz2 : 0.000282 d : 0.004013
dxz : 0.000395
dyz : 0.001200
dx2y2 : 0.001360
dxy : 0.000775
f0 : 0.000007 f : 0.000032
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000010
12 H s : 0.650806 s : 0.650806
pz : 0.039379 p : 0.091228
px : 0.024794
py : 0.027055
dz2 : 0.000591 d : 0.009741
dxz : 0.000802
dyz : 0.003499
dx2y2 : 0.002469
dxy : 0.002380
f0 : 0.000038 f : 0.000252
f+1 : 0.000011
f-1 : 0.000027
f+2 : 0.000031
f-2 : 0.000031
f+3 : 0.000044
f-3 : 0.000070
13 H s : 0.841534 s : 0.841534
pz : 0.017227 p : 0.041615
px : 0.011906
py : 0.012482
dz2 : 0.000214 d : 0.003743
dxz : 0.000484
dyz : 0.001031
dx2y2 : 0.001319
dxy : 0.000695
f0 : 0.000007 f : 0.000028
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000008
f+3 : 0.000000
f-3 : 0.000010
14 H s : 0.854162 s : 0.854162
pz : 0.017021 p : 0.044220
px : 0.014173
py : 0.013026
dz2 : 0.000219 d : 0.003779
dxz : 0.000379
dyz : 0.001067
dx2y2 : 0.001303
dxy : 0.000811
f0 : 0.000006 f : 0.000027
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000003
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.217458
1 O : 0.232028
2 C : -0.114376
3 C : 0.124512
4 C : 0.109904
5 C : -0.241631
6 O : 0.604807
7 C : 0.116979
8 C : 0.111378
9 H : -0.083201
10 H : -0.072151
11 H : -0.084934
12 H : -0.331224
13 H : -0.078065
14 H : -0.076567
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.638700 s : 2.638700
pz : 0.658220 p : 2.601609
px : 0.970778
py : 0.972611
dz2 : 0.064763 d : 0.850590
dxz : 0.113437
dyz : 0.064673
dx2y2 : 0.346700
dxy : 0.261017
f0 : 0.006429 f : 0.116218
f+1 : 0.006476
f-1 : 0.008521
f+2 : 0.007652
f-2 : 0.015627
f+3 : 0.022870
f-3 : 0.048643
g0 : 0.000388 g : 0.010341
g+1 : 0.000872
g-1 : 0.001204
g+2 : 0.001066
g-2 : 0.001115
g+3 : 0.000771
g-3 : 0.000095
g+4 : 0.002056
g-4 : 0.002774
1 O s : 3.294778 s : 3.294778
pz : 1.227507 p : 4.305939
px : 1.557369
py : 1.521063
dz2 : 0.014245 d : 0.148901
dxz : 0.010328
dyz : 0.017266
dx2y2 : 0.061865
dxy : 0.045196
f0 : 0.001232 f : 0.016746
f+1 : 0.000991
f-1 : 0.001305
f+2 : 0.000206
f-2 : 0.002082
f+3 : 0.003596
f-3 : 0.007334
g0 : 0.000060 g : 0.001609
g+1 : 0.000071
g-1 : 0.000124
g+2 : 0.000097
g-2 : 0.000135
g+3 : 0.000134
g-3 : 0.000024
g+4 : 0.000436
g-4 : 0.000528
2 C s : 2.600020 s : 2.600020
pz : 0.816938 p : 2.792280
px : 0.979331
py : 0.996012
dz2 : 0.058279 d : 0.652626
dxz : 0.066380
dyz : 0.098144
dx2y2 : 0.230747
dxy : 0.199076
f0 : 0.004583 f : 0.066299
f+1 : 0.004439
f-1 : 0.004077
f+2 : 0.004741
f-2 : 0.009279
f+3 : 0.009882
f-3 : 0.029297
g0 : 0.000112 g : 0.003152
g+1 : 0.000250
g-1 : 0.000391
g+2 : 0.000380
g-2 : 0.000381
g+3 : 0.000259
g-3 : 0.000034
g+4 : 0.000720
g-4 : 0.000625
3 C s : 2.596379 s : 2.596379
pz : 0.740182 p : 2.699087
px : 0.989122
py : 0.969783
dz2 : 0.043048 d : 0.525203
dxz : 0.090461
dyz : 0.044477
dx2y2 : 0.153842
dxy : 0.193376
f0 : 0.002664 f : 0.052260
f+1 : 0.003681
f-1 : 0.003363
f+2 : 0.008586
f-2 : 0.004574
f+3 : 0.008539
f-3 : 0.020852
g0 : 0.000103 g : 0.002559
g+1 : 0.000414
g-1 : 0.000229
g+2 : 0.000330
g-2 : 0.000336
g+3 : 0.000140
g-3 : 0.000024
g+4 : 0.000440
g-4 : 0.000545
4 C s : 2.597834 s : 2.597834
pz : 0.815660 p : 2.746745
px : 0.983518
py : 0.947568
dz2 : 0.043059 d : 0.492945
dxz : 0.074422
dyz : 0.039325
dx2y2 : 0.144107
dxy : 0.192031
f0 : 0.002911 f : 0.050060
f+1 : 0.003758
f-1 : 0.003442
f+2 : 0.007203
f-2 : 0.004495
f+3 : 0.008667
f-3 : 0.019585
g0 : 0.000095 g : 0.002512
g+1 : 0.000354
g-1 : 0.000225
g+2 : 0.000311
g-2 : 0.000361
g+3 : 0.000148
g-3 : 0.000028
g+4 : 0.000386
g-4 : 0.000605
5 C s : 2.591282 s : 2.591282
pz : 0.767500 p : 2.633858
px : 0.841075
py : 1.025282
dz2 : 0.071502 d : 0.886630
dxz : 0.174597
dyz : 0.104573
dx2y2 : 0.275972
dxy : 0.259987
f0 : 0.007443 f : 0.122252
f+1 : 0.010777
f-1 : 0.004503
f+2 : 0.022921
f-2 : 0.009478
f+3 : 0.019639
f-3 : 0.047492
g0 : 0.000343 g : 0.007609
g+1 : 0.001548
g-1 : 0.000404
g+2 : 0.001065
g-2 : 0.000606
g+3 : 0.000638
g-3 : 0.000043
g+4 : 0.001521
g-4 : 0.001440
6 O s : 3.049587 s : 3.049587
pz : 1.489604 p : 4.145276
px : 1.282059
py : 1.373612
dz2 : 0.018535 d : 0.181139
dxz : 0.042894
dyz : 0.001602
dx2y2 : 0.051850
dxy : 0.066259
f0 : 0.001961 f : 0.018009
f+1 : 0.001399
f-1 : 0.000863
f+2 : 0.002790
f-2 : 0.000281
f+3 : 0.003774
f-3 : 0.006941
g0 : 0.000046 g : 0.001182
g+1 : 0.000198
g-1 : 0.000063
g+2 : 0.000138
g-2 : 0.000108
g+3 : 0.000207
g-3 : 0.000024
g+4 : 0.000030
g-4 : 0.000369
7 C s : 2.597738 s : 2.597738
pz : 0.805605 p : 2.743298
px : 0.984491
py : 0.953202
dz2 : 0.043394 d : 0.489490
dxz : 0.072636
dyz : 0.040050
dx2y2 : 0.143731
dxy : 0.189678
f0 : 0.002903 f : 0.049966
f+1 : 0.003745
f-1 : 0.003536
f+2 : 0.007394
f-2 : 0.004233
f+3 : 0.008714
f-3 : 0.019441
g0 : 0.000104 g : 0.002529
g+1 : 0.000343
g-1 : 0.000224
g+2 : 0.000313
g-2 : 0.000358
g+3 : 0.000159
g-3 : 0.000036
g+4 : 0.000420
g-4 : 0.000572
8 C s : 2.596876 s : 2.596876
pz : 0.750583 p : 2.707671
px : 0.991562
py : 0.965526
dz2 : 0.041661 d : 0.529356
dxz : 0.095900
dyz : 0.043381
dx2y2 : 0.156603
dxy : 0.191811
f0 : 0.002681 f : 0.052170
f+1 : 0.003670
f-1 : 0.003251
f+2 : 0.008256
f-2 : 0.004866
f+3 : 0.008474
f-3 : 0.020971
g0 : 0.000089 g : 0.002549
g+1 : 0.000427
g-1 : 0.000235
g+2 : 0.000334
g-2 : 0.000332
g+3 : 0.000133
g-3 : 0.000013
g+4 : 0.000396
g-4 : 0.000590
9 H s : 0.822270 s : 0.822270
pz : 0.039604 p : 0.208075
px : 0.054964
py : 0.113506
dz2 : 0.004850 d : 0.051489
dxz : 0.002091
dyz : 0.011840
dx2y2 : 0.016025
dxy : 0.016684
f0 : 0.000129 f : 0.001367
f+1 : 0.000049
f-1 : 0.000146
f+2 : 0.000145
f-2 : 0.000110
f+3 : 0.000329
f-3 : 0.000459
10 H s : 0.782603 s : 0.782603
pz : 0.057319 p : 0.229140
px : 0.076736
py : 0.095085
dz2 : 0.004484 d : 0.058782
dxz : 0.005570
dyz : 0.012671
dx2y2 : 0.021043
dxy : 0.015013
f0 : 0.000191 f : 0.001627
f+1 : 0.000073
f-1 : 0.000125
f+2 : 0.000067
f-2 : 0.000275
f+3 : 0.000299
f-3 : 0.000596
11 H s : 0.793211 s : 0.793211
pz : 0.069196 p : 0.230249
px : 0.065127
py : 0.095926
dz2 : 0.004635 d : 0.059832
dxz : 0.005063
dyz : 0.015137
dx2y2 : 0.019718
dxy : 0.015278
f0 : 0.000209 f : 0.001642
f+1 : 0.000066
f-1 : 0.000135
f+2 : 0.000104
f-2 : 0.000274
f+3 : 0.000276
f-3 : 0.000578
12 H s : 0.674198 s : 0.674198
pz : 0.131375 p : 0.467003
px : 0.102681
py : 0.232947
dz2 : 0.015286 d : 0.179596
dxz : 0.008401
dyz : 0.055272
dx2y2 : 0.056646
dxy : 0.043991
f0 : 0.001441 f : 0.010428
f+1 : 0.000328
f-1 : 0.001137
f+2 : 0.001390
f-2 : 0.001125
f+3 : 0.002021
f-3 : 0.002987
13 H s : 0.790377 s : 0.790377
pz : 0.066064 p : 0.226234
px : 0.066717
py : 0.093453
dz2 : 0.004421 d : 0.059793
dxz : 0.005950
dyz : 0.014196
dx2y2 : 0.020444
dxy : 0.014781
f0 : 0.000215 f : 0.001661
f+1 : 0.000069
f-1 : 0.000123
f+2 : 0.000075
f-2 : 0.000305
f+3 : 0.000287
f-3 : 0.000587
14 H s : 0.789866 s : 0.789866
pz : 0.061746 p : 0.226620
px : 0.067755
py : 0.097119
dz2 : 0.004611 d : 0.058463
dxz : 0.004648
dyz : 0.013616
dx2y2 : 0.020105
dxy : 0.015483
f0 : 0.000187 f : 0.001618
f+1 : 0.000068
f-1 : 0.000136
f+2 : 0.000097
f-2 : 0.000248
f+3 : 0.000288
f-3 : 0.000595
*****************************
* 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 5.8163 6.0000 0.1837 4.0665 4.0665 -0.0000
1 O 8.3573 8.0000 -0.3573 2.1102 2.1102 -0.0000
2 C 6.0076 6.0000 -0.0076 3.8702 3.8702 0.0000
3 C 6.0579 6.0000 -0.0579 3.9522 3.9522 0.0000
4 C 6.1374 6.0000 -0.1374 4.0017 4.0017 0.0000
5 C 5.7618 6.0000 0.2382 3.9503 3.9503 0.0000
6 O 8.3413 8.0000 -0.3413 2.1466 2.1466 0.0000
7 C 6.1453 6.0000 -0.1453 3.9772 3.9772 0.0000
8 C 6.0695 6.0000 -0.0695 4.0325 4.0325 0.0000
9 H 0.9618 1.0000 0.0382 1.0206 1.0206 -0.0000
10 H 0.8634 1.0000 0.1366 1.0160 1.0160 -0.0000
11 H 0.9395 1.0000 0.0605 1.0493 1.0493 0.0000
12 H 0.7520 1.0000 0.2480 1.0323 1.0323 -0.0000
13 H 0.8869 1.0000 0.1131 1.0302 1.0302 -0.0000
14 H 0.9022 1.0000 0.0978 1.0317 1.0317 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-O ) : 1.9396 B( 0-C , 2-C ) : 1.0495 B( 0-C , 9-H ) : 0.9620
B( 2-C , 3-C ) : 1.3414 B( 2-C , 8-C ) : 1.3554 B( 3-C , 4-C ) : 1.4547
B( 3-C , 10-H ) : 0.9689 B( 4-C , 5-C ) : 1.3656 B( 4-C , 11-H ) : 1.0019
B( 5-C , 6-O ) : 1.0750 B( 5-C , 7-C ) : 1.3487 B( 6-O , 12-H ) : 0.9701
B( 7-C , 8-C ) : 1.4569 B( 7-C , 13-H ) : 0.9849 B( 8-C , 14-H ) : 0.9844
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 8 sec
Total time .... 68.991 sec
Sum of individual times .... 66.600 sec ( 96.5%)
SCF preparation .... 0.620 sec ( 0.9%)
Fock matrix formation .... 59.318 sec ( 86.0%)
Startup .... 0.167 sec ( 0.3% of F)
Split-RI-J .... 48.520 sec ( 81.8% of F)
XC integration .... 12.294 sec ( 20.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.705 sec ( 13.9% of XC)
Density eval. .... 3.582 sec ( 29.1% of XC)
XC-Functional eval. .... 0.068 sec ( 0.5% of XC)
XC-Potential eval. .... 5.552 sec ( 45.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.654 sec ( 0.9%)
Total Energy calculation .... 0.276 sec ( 0.4%)
Population analysis .... 0.196 sec ( 0.3%)
Orbital Transformation .... 0.780 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.387 sec ( 3.5%)
SOSCF solution .... 2.368 sec ( 3.4%)
Finished LeanSCF after 69.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 115.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 15
Number of basis functions ... 1023
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 ( 6 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 6 nuclei)
Geometric perturbations ... NO ( 15 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.2487, -0.1327, -0.0031)
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 ( 1.6 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.1 sec)
Property integrals calculated in 2.9 sec
Maximum memory used throughout the entire PROPINT-calculation: 116.4 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.495314619808
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 15
Number of basis functions ... 1023
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 ... -0.248659 -0.132732 -0.003071
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 45 perturbations)
Nucleus-orbit perturbations ... YES ( 12 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 12
Total number of triplet perturbations ... 28
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 ... 1023
Dimension of the CPSCF-problem ... 31712
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 12
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.1486e-17 ( 0.5 sec 12/ 12 done)
CP-SCF equations solved in 0.5 sec
Response densities calculated in 0.3 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1023
Dimension of the CPSCF-problem ... 31712
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 28
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.8034e-01 ( 7.5 sec 0/ 28 done)
ITERATION 1: ||err||_max = 6.3624e-02 ( 7.5 sec 0/ 28 done)
ITERATION 2: ||err||_max = 1.7546e-02 ( 8.0 sec 0/ 28 done)
ITERATION 3: ||err||_max = 2.4184e-03 ( 5.9 sec 4/ 28 done)
ITERATION 4: ||err||_max = 3.2392e-04 ( 3.9 sec 24/ 28 done)
ITERATION 5: ||err||_max = 4.6381e-05 ( 0.7 sec 28/ 28 done)
CP-SCF equations solved in 33.5 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 542.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 15
Number of basis functions ... 1023
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 ... -0.248659 -0.132732 -0.003071
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 ( 6 nuclei, 10 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 : -420.4953146198075729 Eh
Basis : AO
X Y Z
Electronic contribution: -0.545421697 -0.682327013 0.018528353
Nuclear contribution : 2.004661789 0.829513128 0.040484010
-----------------------------------------
Total Dipole Moment : 1.459240092 0.147186115 0.059012363
-----------------------------------------
Magnitude (a.u.) : 1.467831005
Magnitude (Debye) : 3.730929913
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.167043 0.032855 0.027455
Rotational constants in MHz : 5007.827747 984.956392 823.072067
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.467774 -0.012853 -0.001678
x,y,z [Debye]: -3.730784 -0.032670 -0.004265
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 10
----
Number of nuclear pairs to calculate DSO terms: 10
Number of nuclear pairs to calculate PSO terms: 10
Number of nuclear pairs to calculate FC terms: 10
Number of nuclear pairs to calculate SD terms: 10
Number of nuclear pairs to calculate SD/FC terms: 10
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.2 sec)
Processing PSO nuclear pairs ... done ( 0.4 sec)
Processing SD/FC nuclear pairs ... done ( 0.7 sec)
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8029
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9878 -1.4251 0.0829
-2.7730 0.6717 -0.3545
0.1631 -0.2831 -2.7709
Paramagnetic contribution to J (Hz):
2.8944 1.2992 -0.0745
2.7321 -0.5514 0.3385
-0.1603 0.2631 2.6706
Fermi-contact contribution to J (Hz):
0.0657 0.0000 0.0000
0.0000 0.0657 0.0000
0.0000 0.0000 0.0657
Spin-dipolar contribution to J (Hz):
-0.0459 0.0523 -0.0050
0.0187 -0.0246 0.0018
-0.0032 0.0036 -0.0085
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1219 0.1650 -0.0290
0.1650 -0.1516 0.0342
-0.0290 0.0342 0.2736
Total spin-spin coupling tensor J (Hz):
-0.1954 0.0915 -0.0256
0.1429 0.0098 0.0200
-0.0294 0.0178 0.2305
Diagonalized JT*J matrix:
J[9,10](DSO) -0.790 -2.796 -1.501 iso= -1.696
J[9,10](PSO) 0.847 2.694 1.473 iso= 1.671
J[9,10](FC) 0.066 0.066 0.066 iso= 0.066
J[9,10](SD) -0.007 -0.008 -0.064 iso= -0.026
J[9,10](SD/FC) -0.059 0.277 -0.218 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 0.057 0.233 -0.245 iso= 0.015
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7655
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7060 -0.7429 0.1369
1.7566 -1.5864 0.1150
-0.0205 -0.0070 -1.1234
Paramagnetic contribution to J (Hz):
-0.5762 0.7866 -0.1311
-1.7132 1.5544 -0.1138
0.0264 0.0082 1.0778
Fermi-contact contribution to J (Hz):
-0.0365 0.0000 0.0000
0.0000 -0.0365 0.0000
0.0000 0.0000 -0.0365
Spin-dipolar contribution to J (Hz):
0.0004 -0.0054 -0.0002
0.0037 0.0085 0.0004
-0.0007 -0.0001 0.0116
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0559 0.0018 -0.0053
0.0018 0.0025 0.0034
-0.0053 0.0034 0.0533
Total spin-spin coupling tensor J (Hz):
0.0378 0.0401 0.0002
0.0490 -0.0576 0.0051
-0.0002 0.0046 -0.0172
Diagonalized JT*J matrix:
J[9,13](DSO) -1.123 0.476 -1.357 iso= -0.668
J[9,13](PSO) 1.077 -0.355 1.334 iso= 0.685
J[9,13](FC) -0.037 -0.037 -0.037 iso= -0.037
J[9,13](SD) 0.012 0.002 0.007 iso= 0.007
J[9,13](SD/FC) 0.054 -0.037 -0.017 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) -0.017 0.050 -0.070 iso= -0.012
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3923
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7201 -1.4567 0.1235
4.6899 0.7361 0.3190
-0.2615 0.0163 2.1078
Paramagnetic contribution to J (Hz):
-2.1899 1.9872 -0.1119
-4.1529 -0.9415 -0.3035
0.2726 -0.0011 -2.4872
Fermi-contact contribution to J (Hz):
0.0656 0.0000 0.0000
0.0000 0.0656 0.0000
0.0000 0.0000 0.0656
Spin-dipolar contribution to J (Hz):
0.0960 0.1652 -0.0041
-0.1151 0.0581 -0.0113
0.0138 0.0025 -0.0322
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4307 0.4799 0.0011
0.4799 -0.2516 0.0288
0.0011 0.0288 -0.1790
Total spin-spin coupling tensor J (Hz):
1.1225 1.1755 0.0086
0.9017 -0.3333 0.0330
0.0260 0.0465 -0.5250
Diagonalized JT*J matrix:
J[9,14](DSO) 2.122 -0.112 3.554 iso= 1.855
J[9,14](PSO) -2.501 -0.340 -2.778 iso= -1.873
J[9,14](FC) 0.066 0.066 0.066 iso= 0.066
J[9,14](SD) -0.033 0.048 0.106 iso= 0.041
J[9,14](SD/FC) -0.177 -0.467 0.644 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,14](Total) -0.523 -0.805 1.593 iso= 0.088
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5290
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6907 3.5307 0.0090
-3.7342 -3.3661 -0.0357
0.4597 0.3138 -1.0424
Paramagnetic contribution to J (Hz):
-2.7764 -3.7629 0.0695
3.9379 2.4503 0.0765
-0.4083 -0.2940 0.6272
Fermi-contact contribution to J (Hz):
8.9953 0.0000 0.0000
0.0000 8.9953 0.0000
0.0000 0.0000 8.9953
Spin-dipolar contribution to J (Hz):
0.1437 0.2295 -0.0035
-0.2374 0.0794 -0.0213
0.0258 0.0009 -0.0809
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2511 0.0222 -0.0216
0.0222 0.0711 0.0077
-0.0216 0.0077 0.1801
Total spin-spin coupling tensor J (Hz):
9.8023 0.0195 0.0533
-0.0115 8.2299 0.0271
0.0555 0.0284 8.6793
Diagonalized JT*J matrix:
J[10,11](DSO) -3.374 -1.045 3.701 iso= -0.239
J[10,11](PSO) 2.456 0.629 -2.784 iso= 0.100
J[10,11](FC) 8.995 8.995 8.995 iso= 8.995
J[10,11](SD) 0.080 -0.082 0.144 iso= 0.047
J[10,11](SD/FC) 0.070 0.182 -0.252 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 8.228 8.678 9.805 iso= 8.904
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5754
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8726 2.1175 -0.0237
-1.0428 -1.9399 -0.0144
0.1718 0.1376 -1.3613
Paramagnetic contribution to J (Hz):
-0.7769 -2.0326 0.0256
1.0630 1.9473 0.0116
-0.1659 -0.1373 1.3084
Fermi-contact contribution to J (Hz):
0.2344 0.0000 0.0000
0.0000 0.2344 0.0000
0.0000 0.0000 0.2344
Spin-dipolar contribution to J (Hz):
-0.0047 -0.0305 0.0005
0.0184 0.0214 0.0011
-0.0026 -0.0012 0.0247
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0598 0.0439 -0.0101
0.0439 -0.0320 0.0098
-0.0101 0.0098 0.0917
Total spin-spin coupling tensor J (Hz):
0.2656 0.0983 -0.0077
0.0824 0.2312 0.0081
-0.0068 0.0090 0.2980
Diagonalized JT*J matrix:
J[10,12](DSO) -1.283 -1.361 0.216 iso= -0.810
J[10,12](PSO) 1.276 1.308 -0.105 iso= 0.826
J[10,12](FC) 0.234 0.234 0.234 iso= 0.234
J[10,12](SD) 0.016 0.025 0.000 iso= 0.014
J[10,12](SD/FC) -0.088 0.093 -0.005 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 0.156 0.299 0.340 iso= 0.265
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3240
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6655 -0.7368 0.0087
0.8148 1.1355 -0.2104
-0.0876 -0.2859 -2.8789
Paramagnetic contribution to J (Hz):
3.5918 0.6909 -0.0061
-0.7587 -1.0280 0.2022
0.0839 0.2728 2.8113
Fermi-contact contribution to J (Hz):
2.2810 0.0000 0.0000
0.0000 2.2810 0.0000
0.0000 0.0000 2.2810
Spin-dipolar contribution to J (Hz):
0.0136 -0.0635 0.0041
0.0642 0.0021 0.0036
-0.0040 -0.0024 0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1071 -0.0132 -0.0043
-0.0132 -0.3169 0.0325
-0.0043 0.0325 0.2100
Total spin-spin coupling tensor J (Hz):
2.3281 -0.1226 0.0025
0.1070 2.0737 0.0279
-0.0120 0.0170 2.4343
Diagonalized JT*J matrix:
J[10,14](DSO) 1.141 -3.657 -2.892 iso= -1.803
J[10,14](PSO) -1.032 3.583 2.824 iso= 1.792
J[10,14](FC) 2.281 2.281 2.281 iso= 2.281
J[10,14](SD) 0.002 0.014 0.011 iso= 0.009
J[10,14](SD/FC) -0.319 0.107 0.212 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 2.072 2.328 2.436 iso= 2.279
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2787
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7135 6.0803 -0.3343
-2.2937 0.7413 0.0186
0.1838 0.4209 2.8110
Paramagnetic contribution to J (Hz):
-3.2878 -5.2757 0.3262
3.1557 -0.8749 0.0039
-0.1956 -0.4012 -3.2529
Fermi-contact contribution to J (Hz):
0.2835 0.0000 0.0000
0.0000 0.2835 0.0000
0.0000 0.0000 0.2835
Spin-dipolar contribution to J (Hz):
0.1679 -0.1739 0.0153
0.1466 0.2381 -0.0028
-0.0047 -0.0188 0.0726
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2169 0.6573 -0.0232
0.6573 -0.0756 0.0276
-0.0232 0.0276 -0.1414
Total spin-spin coupling tensor J (Hz):
1.0941 1.2881 -0.0160
1.6659 0.3123 0.0473
-0.0396 0.0285 -0.2272
Diagonalized JT*J matrix:
J[11,12](DSO) 2.828 -0.173 4.610 iso= 2.422
J[11,12](PSO) -3.268 -0.545 -3.603 iso= -2.472
J[11,12](FC) 0.283 0.283 0.283 iso= 0.283
J[11,12](SD) 0.072 0.233 0.174 iso= 0.160
J[11,12](SD/FC) -0.139 -0.575 0.713 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -0.224 -0.775 2.178 iso= 0.393
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6863 0.9036 -0.0892
-0.7370 1.0474 -0.2862
0.0125 -0.2071 -2.9837
Paramagnetic contribution to J (Hz):
3.6124 -0.8553 0.0866
0.6958 -0.9315 0.2720
-0.0095 0.1972 2.9028
Fermi-contact contribution to J (Hz):
3.0203 0.0000 0.0000
0.0000 3.0203 0.0000
0.0000 0.0000 3.0203
Spin-dipolar contribution to J (Hz):
0.0155 0.0371 -0.0017
-0.0348 0.0031 -0.0017
0.0027 0.0019 0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0585 -0.0017 -0.0065
-0.0017 -0.2548 0.0280
-0.0065 0.0280 0.1965
Total spin-spin coupling tensor J (Hz):
3.0203 0.0836 -0.0108
-0.0777 2.8845 0.0121
-0.0009 0.0199 3.1389
Diagonalized JT*J matrix:
J[11,13](DSO) 1.049 -3.675 -2.997 iso= -1.874
J[11,13](PSO) -0.933 3.601 2.915 iso= 1.861
J[11,13](FC) 3.020 3.020 3.020 iso= 3.020
J[11,13](SD) 0.003 0.016 0.003 iso= 0.007
J[11,13](SD/FC) -0.256 0.058 0.199 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 2.883 3.020 3.140 iso= 3.015
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5320
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.2599 -1.5299 0.1002
-3.7846 0.5152 -0.4848
0.2405 -0.3774 -4.3487
Paramagnetic contribution to J (Hz):
4.1914 1.2156 -0.0756
3.4723 -0.3155 0.4466
-0.2162 0.3392 4.1794
Fermi-contact contribution to J (Hz):
-0.1521 0.0000 0.0000
0.0000 -0.1521 0.0000
0.0000 0.0000 -0.1521
Spin-dipolar contribution to J (Hz):
-0.0582 0.0056 -0.0026
0.1286 -0.0976 0.0115
-0.0102 0.0057 -0.0125
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1045 0.3078 -0.0451
0.3078 -0.3147 0.0616
-0.0451 0.0616 0.4193
Total spin-spin coupling tensor J (Hz):
-0.3833 -0.0010 -0.0232
0.1241 -0.3647 0.0349
-0.0310 0.0290 0.0854
Diagonalized JT*J matrix:
J[12,13](DSO) -4.384 -3.682 -0.028 iso= -2.698
J[12,13](PSO) 4.211 3.489 0.355 iso= 2.685
J[12,13](FC) -0.152 -0.152 -0.152 iso= -0.152
J[12,13](SD) -0.012 -0.020 -0.137 iso= -0.056
J[12,13](SD/FC) 0.425 0.052 -0.477 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 0.089 -0.313 -0.439 iso= -0.221
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5245
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7138 3.5510 0.0141
-3.7204 -3.4777 -0.0345
0.4656 0.3168 -1.1357
Paramagnetic contribution to J (Hz):
-2.8021 -3.8272 0.0676
3.8721 2.5671 0.0720
-0.4104 -0.3000 0.7127
Fermi-contact contribution to J (Hz):
9.0478 0.0000 0.0000
0.0000 9.0478 0.0000
0.0000 0.0000 9.0478
Spin-dipolar contribution to J (Hz):
0.1495 0.2289 -0.0033
-0.2293 0.0872 -0.0214
0.0256 0.0006 -0.0793
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2414 0.0161 -0.0209
0.0161 0.0615 0.0077
-0.0209 0.0077 0.1799
Total spin-spin coupling tensor J (Hz):
9.8676 -0.0311 0.0574
-0.0615 8.2860 0.0238
0.0598 0.0250 8.7256
Diagonalized JT*J matrix:
J[13,14](DSO) -3.485 -1.138 3.724 iso= -0.300
J[13,14](PSO) 2.571 0.714 -2.807 iso= 0.159
J[13,14](FC) 9.048 9.048 9.048 iso= 9.048
J[13,14](SD) 0.088 -0.080 0.150 iso= 0.052
J[13,14](SD/FC) 0.062 0.181 -0.243 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 8.283 8.724 9.872 iso= 8.960
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
9 H 10 H 11 H 12 H 13 H 14 H
9 H 0.000 0.015 0.000 0.000 -0.012 0.088
10 H 0.015 0.000 8.904 0.265 0.000 2.279
11 H 0.000 8.904 0.000 0.393 3.015 0.000
12 H 0.000 0.265 0.393 0.000 -0.221 0.000
13 H -0.012 0.000 3.015 -0.221 0.000 8.960
14 H 0.088 2.279 0.000 0.000 8.960 0.000
NMR spin-spin coupling calculation done in 1.3 sec
Maximum memory used throughout the entire PROP-calculation: 118.2 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 ... 117.933 sec (= 1.966 min)
Startup calculation ... 5.121 sec (= 0.085 min) 4.3 %
SCF iterations ... 70.759 sec (= 1.179 min) 60.0 %
Property integrals ... 3.790 sec (= 0.063 min) 3.2 %
SCF Response ... 36.032 sec (= 0.601 min) 30.6 %
Property calculations ... 2.232 sec (= 0.037 min) 1.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 58 seconds 672 msec
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