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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 11:52:19 2026
* Host name: algochem-pc1
* Process ID: 18803
* Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd
***********************************
***************************************
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 2.930846 1.238858 -0.500156
C 2.324808 0.186714 -0.388446
C 0.864306 0.071582 -0.144482
C 0.265356 -1.198621 -0.032167
C -1.112765 -1.309004 0.198142
C -1.893715 -0.147326 0.316410
C -1.299883 1.124331 0.204973
C 0.074678 1.235288 -0.024772
H 2.859307 -0.809543 -0.467104
H 0.891261 -2.101314 -0.127313
H -1.581591 -2.300786 0.285990
H -2.976429 -0.231994 0.497292
H -1.919245 2.029414 0.299024
H 0.573067 2.212399 -0.117394
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.538496 2.341102 -0.945158
1 C 6.0000 0 12.011 4.393250 0.352838 -0.734057
2 C 6.0000 0 12.011 1.633302 0.135270 -0.273031
3 C 6.0000 0 12.011 0.501450 -2.265065 -0.060787
4 C 6.0000 0 12.011 -2.102821 -2.473659 0.374434
5 C 6.0000 0 12.011 -3.578603 -0.278406 0.597928
6 C 6.0000 0 12.011 -2.456423 2.124678 0.387343
7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812
8 H 1.0000 0 1.008 5.403307 -1.529815 -0.882699
9 H 1.0000 0 1.008 1.684239 -3.970908 -0.240587
10 H 1.0000 0 1.008 -2.988774 -4.347855 0.540443
11 H 1.0000 0 1.008 -5.624636 -0.438405 0.939746
12 H 1.0000 0 1.008 -3.626847 3.835037 0.565073
13 H 1.0000 0 1.008 1.082940 4.180828 -0.221843
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.219331037200 0.00000000 0.00000000
C 2 1 0 1.485207023524 124.79882444 0.00000000
C 3 2 1 1.408819159060 120.07007522 179.97721911
C 4 3 2 1.401586291604 120.14118364 179.99587253
C 5 4 3 1.404765460142 119.69141391 0.00000000
C 6 5 4 1.407894234253 120.38352614 0.00000000
C 7 6 5 1.398038684585 119.96015500 0.00000000
H 2 1 3 1.133315610064 121.18243009 179.98797910
H 4 3 2 1.102571758477 119.33645045 0.00000000
H 5 4 3 1.100521069723 120.19618349 179.99753264
H 6 5 4 1.100979824495 119.79795130 179.99771689
H 7 6 5 1.100740711764 119.90672734 180.00545584
H 8 7 6 1.100779876508 121.96719650 180.00040920
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.304201726899 0.00000000 0.00000000
C 2 1 0 2.806634526636 124.79882444 0.00000000
C 3 2 1 2.662282382844 120.07007522 179.97721911
C 4 3 2 2.648614244189 120.14118364 179.99587253
C 5 4 3 2.654622002060 119.69141391 0.00000000
C 6 5 4 2.660534528264 120.38352614 0.00000000
C 7 6 5 2.641910238492 119.96015500 0.00000000
H 2 1 3 2.141656126318 121.18243009 179.98797910
H 4 3 2 2.083558666517 119.33645045 0.00000000
H 5 4 3 2.079683426386 120.19618349 179.99753264
H 6 5 4 2.080550347267 119.79795130 179.99771689
H 7 6 5 2.080098489691 119.90672734 180.00545584
H 8 7 6 2.080172500333 121.96719650 180.00040920
---------------------
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 2C basis set group => 2
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 8H basis set group => 3
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
---------------------------------
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 2C basis set group => 2
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 8H basis set group => 3
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
---------------------------------
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 2C basis set group => 2
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 8H basis set group => 3
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
----------------------------------
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 2C basis set group => 2
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 8H basis set group => 3
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
---------------------------------
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 2C basis set group => 2
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 8H basis set group => 3
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
************************************************************
* 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 ... 14
Number of basis functions ... 938
Number of shells ... 290
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 ... 4808
# of shells in Aux-J ... 1084
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4808
# of shells in Aux-JK ... 1084
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4808
# of shells in Aux-C ... 1084
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 290
=> 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 ... 42195
Shell pairs after pre-screening ... 31072
Total number of primitive shell pairs ... 80430
Primitive shell pairs kept ... 47303
la=0 lb=0: 4226 shell pairs
la=1 lb=0: 6965 shell pairs
la=1 lb=1: 2939 shell pairs
la=2 lb=0: 4415 shell pairs
la=2 lb=1: 3724 shell pairs
la=2 lb=2: 1216 shell pairs
la=3 lb=0: 2270 shell pairs
la=3 lb=1: 1934 shell pairs
la=3 lb=2: 1215 shell pairs
la=3 lb=3: 334 shell pairs
la=4 lb=0: 683 shell pairs
la=4 lb=1: 554 shell pairs
la=4 lb=2: 369 shell pairs
la=4 lb=3: 196 shell pairs
la=4 lb=4: 32 shell pairs
Checking whether 4 symmetric matrices of dimension 938 fit in memory
:Max Core in MB = 4096.00
MB in use = 45.93
MB left = 4050.07
MB needed = 13.44
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792813136162 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.194e-06
Time for diagonalization ... 0.145 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.075 sec
Total time needed ... 0.226 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 ... 70971
Total number of batches ... 1116
Average number of points per batch ... 63
Average number of grid points per atom ... 5069
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 92.0 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 .... 4808
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 56
Basis Dimension Dim .... 938
Nuclear Repulsion ENuc .... 318.7928131362 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 = 55.998018397
EX = -45.638720355
EC = -1.842714693
EX+EC = -47.481435048
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.5 sec
Maximum memory used throughout the entire GUESS-calculation: 78.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -345.1198878696552015 0.00e+00 1.01e-03 3.52e-02 2.60e-01 0.700 3.6
Warning: op=0 Small HOMO/LUMO gap ( 0.099) - skipping pre-diagonalization
Will do a full diagonalization
2 -345.2103885106700432 -9.05e-02 6.68e-04 1.54e-02 6.69e-02 0.700 3.9
***Turning on AO-DIIS***
3 -345.2389155291847942 -2.85e-02 3.03e-04 7.49e-03 2.09e-02 0.700 3.4
4 -345.2570381450547643 -1.81e-02 5.06e-04 1.76e-02 1.38e-02 0.000 3.4
5 -345.2986997780307661 -4.17e-02 1.57e-04 4.59e-03 5.51e-03 0.000 3.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -345.2990770675481258 -3.77e-04 7.74e-05 2.66e-03 1.71e-03 3.6
*** Restarting incremental Fock matrix formation ***
7 -345.2991091671494246 -3.21e-05 8.03e-05 3.08e-03 3.89e-04 3.3
8 -345.2990972122582320 1.20e-05 1.99e-05 6.05e-04 9.97e-04 2.9
9 -345.2991138890798197 -1.67e-05 2.39e-05 8.75e-04 1.72e-04 2.7
10 -345.2991127604529424 1.13e-06 6.09e-06 2.35e-04 2.34e-04 2.8
11 -345.2991146446591415 -1.88e-06 8.54e-06 3.16e-04 6.24e-05 2.8
12 -345.2991143515990302 2.93e-07 3.85e-06 1.24e-04 1.22e-04 2.6
13 -345.2991147690691491 -4.17e-07 2.12e-06 7.64e-05 1.06e-05 2.6
14 -345.2991141988400727 5.70e-07 1.14e-06 3.16e-05 1.40e-05 2.6
15 -345.2991145744637720 -3.76e-07 1.27e-06 3.30e-05 3.44e-06 2.5
16 -345.2991149767577213 -4.02e-07 8.56e-07 2.38e-05 6.01e-06 2.5
17 -345.2991147970627139 1.80e-07 1.08e-06 2.35e-05 1.91e-06 2.5
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -345.29911477784441 Eh -9396.06660 eV
Components:
Nuclear Repulsion : 318.79281313616167 Eh 8674.79346 eV
Electronic Energy : -664.09192791400608 Eh -18070.86006 eV
One Electron Energy: -1098.39516245449045 Eh -29888.85189 eV
Two Electron Energy: 434.30323454048437 Eh 11817.99183 eV
Virial components:
Potential Energy : -688.86520657394340 Eh -18744.97525 eV
Kinetic Energy : 343.56609179609893 Eh 9348.90865 eV
Virial Ratio : 2.00504422008786
DFT components:
N(Alpha) : 28.000055354247 electrons
N(Beta) : 28.000055354247 electrons
N(Total) : 56.000110708494 electrons
E(X) : -46.444025351508 Eh
E(C) : -1.844201092311 Eh
E(XC) : -48.288226443820 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.7970e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3521e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0807e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7102e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9101e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.4431e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.750039 -510.2145
1 2.0000 -9.973566 -271.3945
2 2.0000 -9.917893 -269.8796
3 2.0000 -9.917172 -269.8600
4 2.0000 -9.914977 -269.8002
5 2.0000 -9.913902 -269.7710
6 2.0000 -9.912768 -269.7401
7 2.0000 -9.912065 -269.7210
8 2.0000 -0.957604 -26.0577
9 2.0000 -0.796888 -21.6844
10 2.0000 -0.706004 -19.2113
11 2.0000 -0.693657 -18.8754
12 2.0000 -0.594878 -16.1874
13 2.0000 -0.563991 -15.3470
14 2.0000 -0.521027 -14.1779
15 2.0000 -0.474621 -12.9151
16 2.0000 -0.437501 -11.9050
17 2.0000 -0.417727 -11.3669
18 2.0000 -0.397103 -10.8057
19 2.0000 -0.390609 -10.6290
20 2.0000 -0.381263 -10.3747
21 2.0000 -0.374172 -10.1817
22 2.0000 -0.336545 -9.1579
23 2.0000 -0.330268 -8.9870
24 2.0000 -0.316894 -8.6231
25 2.0000 -0.252597 -6.8735
26 2.0000 -0.249545 -6.7905
27 2.0000 -0.219279 -5.9669
28 0.0000 -0.108507 -2.9526
29 0.0000 -0.064270 -1.7489
30 0.0000 -0.020239 -0.5507
31 0.0000 -0.014674 -0.3993
32 0.0000 0.000516 0.0140
33 0.0000 0.013033 0.3547
34 0.0000 0.026289 0.7153
35 0.0000 0.034526 0.9395
36 0.0000 0.041044 1.1169
37 0.0000 0.046689 1.2705
38 0.0000 0.063621 1.7312
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.341593
1 C : 0.183267
2 C : 0.021094
3 C : -0.100834
4 C : -0.094855
5 C : -0.096860
6 C : -0.083753
7 C : -0.095618
8 H : 0.043723
9 H : 0.101596
10 H : 0.104529
11 H : 0.112010
12 H : 0.107155
13 H : 0.140137
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.869365 s : 3.869365
pz : 1.321625 p : 4.429803
px : 1.673806
py : 1.434372
dz2 : 0.003866 d : 0.039253
dxz : 0.004214
dyz : 0.010950
dx2y2 : 0.010297
dxy : 0.009926
f0 : 0.000299 f : 0.002949
f+1 : 0.000080
f-1 : 0.000174
f+2 : 0.000221
f-2 : 0.000645
f+3 : 0.000479
f-3 : 0.001052
g0 : 0.000010 g : 0.000223
g+1 : 0.000012
g-1 : 0.000034
g+2 : 0.000009
g-2 : 0.000017
g+3 : 0.000043
g-3 : 0.000002
g+4 : 0.000055
g-4 : 0.000040
1 C s : 3.112797 s : 3.112797
pz : 0.736865 p : 2.514731
px : 0.896486
py : 0.881380
dz2 : 0.007950 d : 0.175865
dxz : 0.024523
dyz : 0.020347
dx2y2 : 0.070279
dxy : 0.052766
f0 : 0.001247 f : 0.012170
f+1 : 0.000788
f-1 : 0.001090
f+2 : 0.001108
f-2 : 0.001471
f+3 : 0.002190
f-3 : 0.004277
g0 : 0.000042 g : 0.001170
g+1 : 0.000044
g-1 : 0.000082
g+2 : 0.000067
g-2 : 0.000094
g+3 : 0.000182
g-3 : 0.000013
g+4 : 0.000321
g-4 : 0.000324
2 C s : 3.159484 s : 3.159484
pz : 0.956223 p : 2.662602
px : 0.844231
py : 0.862148
dz2 : 0.008946 d : 0.145645
dxz : 0.015615
dyz : 0.025856
dx2y2 : 0.057939
dxy : 0.037290
f0 : 0.001588 f : 0.010644
f+1 : 0.000996
f-1 : 0.000793
f+2 : 0.000541
f-2 : 0.001243
f+3 : 0.001681
f-3 : 0.003802
g0 : 0.000016 g : 0.000531
g+1 : 0.000023
g-1 : 0.000036
g+2 : 0.000032
g-2 : 0.000036
g+3 : 0.000097
g-3 : 0.000011
g+4 : 0.000144
g-4 : 0.000138
3 C s : 3.162439 s : 3.162439
pz : 0.921194 p : 2.822173
px : 0.945199
py : 0.955779
dz2 : 0.007614 d : 0.107282
dxz : 0.018769
dyz : 0.013096
dx2y2 : 0.023594
dxy : 0.044208
f0 : 0.001177 f : 0.008446
f+1 : 0.000904
f-1 : 0.000773
f+2 : 0.001047
f-2 : 0.000607
f+3 : 0.001301
f-3 : 0.002639
g0 : 0.000018 g : 0.000495
g+1 : 0.000025
g-1 : 0.000024
g+2 : 0.000036
g-2 : 0.000030
g+3 : 0.000080
g-3 : 0.000011
g+4 : 0.000138
g-4 : 0.000133
4 C s : 3.159637 s : 3.159637
pz : 0.944378 p : 2.826013
px : 0.917655
py : 0.963980
dz2 : 0.006956 d : 0.100372
dxz : 0.019080
dyz : 0.010634
dx2y2 : 0.027901
dxy : 0.035801
f0 : 0.001180 f : 0.008335
f+1 : 0.000897
f-1 : 0.000793
f+2 : 0.000812
f-2 : 0.000741
f+3 : 0.001303
f-3 : 0.002611
g0 : 0.000017 g : 0.000497
g+1 : 0.000025
g-1 : 0.000020
g+2 : 0.000036
g-2 : 0.000031
g+3 : 0.000083
g-3 : 0.000010
g+4 : 0.000125
g-4 : 0.000149
5 C s : 3.188833 s : 3.188833
pz : 0.918582 p : 2.799906
px : 0.987038
py : 0.894286
dz2 : 0.006652 d : 0.099312
dxz : 0.007534
dyz : 0.023807
dx2y2 : 0.037613
dxy : 0.023706
f0 : 0.001241 f : 0.008318
f+1 : 0.000764
f-1 : 0.000757
f+2 : 0.000436
f-2 : 0.001180
f+3 : 0.001324
f-3 : 0.002617
g0 : 0.000014 g : 0.000492
g+1 : 0.000019
g-1 : 0.000035
g+2 : 0.000027
g-2 : 0.000032
g+3 : 0.000084
g-3 : 0.000007
g+4 : 0.000146
g-4 : 0.000127
6 C s : 3.154818 s : 3.154818
pz : 0.938604 p : 2.818784
px : 0.927142
py : 0.953038
dz2 : 0.006752 d : 0.101348
dxz : 0.014834
dyz : 0.012827
dx2y2 : 0.023676
dxy : 0.043260
f0 : 0.001173 f : 0.008305
f+1 : 0.000898
f-1 : 0.000770
f+2 : 0.001013
f-2 : 0.000538
f+3 : 0.001308
f-3 : 0.002605
g0 : 0.000017 g : 0.000498
g+1 : 0.000023
g-1 : 0.000023
g+2 : 0.000037
g-2 : 0.000030
g+3 : 0.000082
g-3 : 0.000012
g+4 : 0.000138
g-4 : 0.000136
7 C s : 3.179257 s : 3.179257
pz : 0.900319 p : 2.801318
px : 0.924050
py : 0.976949
dz2 : 0.007099 d : 0.106170
dxz : 0.019580
dyz : 0.010690
dx2y2 : 0.026181
dxy : 0.042620
f0 : 0.001139 f : 0.008376
f+1 : 0.000887
f-1 : 0.000787
f+2 : 0.000816
f-2 : 0.000816
f+3 : 0.001334
f-3 : 0.002598
g0 : 0.000017 g : 0.000497
g+1 : 0.000026
g-1 : 0.000020
g+2 : 0.000035
g-2 : 0.000032
g+3 : 0.000082
g-3 : 0.000010
g+4 : 0.000126
g-4 : 0.000148
8 H s : 0.916031 s : 0.916031
pz : 0.008980 p : 0.036743
px : 0.011326
py : 0.016437
dz2 : 0.000302 d : 0.003485
dxz : 0.000306
dyz : 0.000902
dx2y2 : 0.001097
dxy : 0.000878
f0 : 0.000004 f : 0.000017
f+1 : 0.000000
f-1 : -0.000000
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000006
9 H s : 0.850773 s : 0.850773
pz : 0.017108 p : 0.043825
px : 0.014498
py : 0.012218
dz2 : 0.000225 d : 0.003779
dxz : 0.000472
dyz : 0.000975
dx2y2 : 0.001430
dxy : 0.000676
f0 : 0.000006 f : 0.000027
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000009
10 H s : 0.849207 s : 0.849207
pz : 0.017569 p : 0.042512
px : 0.011735
py : 0.013208
dz2 : 0.000227 d : 0.003726
dxz : 0.000297
dyz : 0.001171
dx2y2 : 0.001109
dxy : 0.000921
f0 : 0.000006 f : 0.000027
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000009
11 H s : 0.842770 s : 0.842770
pz : 0.016999 p : 0.041507
px : 0.013255
py : 0.011254
dz2 : 0.000288 d : 0.003688
dxz : 0.001297
dyz : 0.000084
dx2y2 : 0.000517
dxy : 0.001501
f0 : 0.000004 f : 0.000026
f+1 : 0.000003
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000001
f+3 : 0.000001
f-3 : 0.000009
12 H s : 0.846563 s : 0.846563
pz : 0.017195 p : 0.042504
px : 0.012195
py : 0.013114
dz2 : 0.000231 d : 0.003751
dxz : 0.000492
dyz : 0.000979
dx2y2 : 0.001395
dxy : 0.000655
f0 : 0.000006 f : 0.000027
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000009
13 H s : 0.813554 s : 0.813554
pz : 0.014793 p : 0.042492
px : 0.016159
py : 0.011540
dz2 : 0.000204 d : 0.003791
dxz : 0.000373
dyz : 0.001053
dx2y2 : 0.001226
dxy : 0.000935
f0 : 0.000005 f : 0.000026
f+1 : 0.000001
f-1 : 0.000000
f+2 : 0.000003
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.244228
1 C : -0.206087
2 C : -0.104709
3 C : 0.111893
4 C : 0.098815
5 C : 0.107185
6 C : 0.102389
7 C : 0.126566
8 H : -0.081785
9 H : -0.078708
10 H : -0.082936
11 H : -0.081105
12 H : -0.081959
13 H : -0.073786
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.293951 s : 3.293951
pz : 1.221317 p : 4.294669
px : 1.556954
py : 1.516397
dz2 : 0.014349 d : 0.148734
dxz : 0.008551
dyz : 0.019534
dx2y2 : 0.058402
dxy : 0.047899
f0 : 0.001197 f : 0.016794
f+1 : 0.000821
f-1 : 0.001505
f+2 : 0.000563
f-2 : 0.001896
f+3 : 0.003282
f-3 : 0.007531
g0 : 0.000068 g : 0.001625
g+1 : 0.000055
g-1 : 0.000133
g+2 : 0.000101
g-2 : 0.000130
g+3 : 0.000157
g-3 : 0.000029
g+4 : 0.000575
g-4 : 0.000377
1 C s : 2.640178 s : 2.640178
pz : 0.657950 p : 2.595777
px : 0.956890
py : 0.980937
dz2 : 0.069052 d : 0.843741
dxz : 0.097838
dyz : 0.077536
dx2y2 : 0.319482
dxy : 0.279833
f0 : 0.006502 f : 0.116015
f+1 : 0.005663
f-1 : 0.009728
f+2 : 0.009796
f-2 : 0.013930
f+3 : 0.021461
f-3 : 0.048935
g0 : 0.000515 g : 0.010377
g+1 : 0.000617
g-1 : 0.001304
g+2 : 0.001011
g-2 : 0.001088
g+3 : 0.000910
g-3 : 0.000196
g+4 : 0.002642
g-4 : 0.002093
2 C s : 2.602280 s : 2.602280
pz : 0.800593 p : 2.779000
px : 0.973793
py : 1.004615
dz2 : 0.058258 d : 0.654127
dxz : 0.065676
dyz : 0.105062
dx2y2 : 0.230790
dxy : 0.194341
f0 : 0.004419 f : 0.066157
f+1 : 0.004404
f-1 : 0.004402
f+2 : 0.004709
f-2 : 0.009878
f+3 : 0.010806
f-3 : 0.027540
g0 : 0.000131 g : 0.003144
g+1 : 0.000221
g-1 : 0.000409
g+2 : 0.000359
g-2 : 0.000367
g+3 : 0.000266
g-3 : 0.000084
g+4 : 0.000703
g-4 : 0.000606
3 C s : 2.598143 s : 2.598143
pz : 0.760909 p : 2.715203
px : 0.984692
py : 0.969602
dz2 : 0.045449 d : 0.520647
dxz : 0.077094
dyz : 0.051587
dx2y2 : 0.146916
dxy : 0.199601
f0 : 0.002677 f : 0.051608
f+1 : 0.003843
f-1 : 0.003398
f+2 : 0.008258
f-2 : 0.004352
f+3 : 0.009270
f-3 : 0.019811
g0 : 0.000150 g : 0.002506
g+1 : 0.000283
g-1 : 0.000262
g+2 : 0.000331
g-2 : 0.000292
g+3 : 0.000161
g-3 : 0.000080
g+4 : 0.000501
g-4 : 0.000445
4 C s : 2.602902 s : 2.602902
pz : 0.781646 p : 2.732100
px : 0.981931
py : 0.968523
dz2 : 0.043721 d : 0.513291
dxz : 0.080197
dyz : 0.039876
dx2y2 : 0.167664
dxy : 0.181832
f0 : 0.002653 f : 0.050412
f+1 : 0.003832
f-1 : 0.003347
f+2 : 0.006318
f-2 : 0.005626
f+3 : 0.008825
f-3 : 0.019811
g0 : 0.000143 g : 0.002480
g+1 : 0.000290
g-1 : 0.000235
g+2 : 0.000332
g-2 : 0.000296
g+3 : 0.000157
g-3 : 0.000084
g+4 : 0.000330
g-4 : 0.000613
5 C s : 2.605260 s : 2.605260
pz : 0.760434 p : 2.715644
px : 0.957489
py : 0.997721
dz2 : 0.040934 d : 0.519150
dxz : 0.027224
dyz : 0.101171
dx2y2 : 0.205585
dxy : 0.144235
f0 : 0.002871 f : 0.050303
f+1 : 0.002707
f-1 : 0.004020
f+2 : 0.002979
f-2 : 0.009148
f+3 : 0.008717
f-3 : 0.019860
g0 : 0.000109 g : 0.002458
g+1 : 0.000176
g-1 : 0.000401
g+2 : 0.000281
g-2 : 0.000344
g+3 : 0.000156
g-3 : 0.000040
g+4 : 0.000612
g-4 : 0.000339
6 C s : 2.603062 s : 2.603062
pz : 0.777123 p : 2.728609
px : 0.980498
py : 0.970988
dz2 : 0.043323 d : 0.513035
dxz : 0.069778
dyz : 0.049687
dx2y2 : 0.148981
dxy : 0.201265
f0 : 0.002655 f : 0.050426
f+1 : 0.003767
f-1 : 0.003357
f+2 : 0.007848
f-2 : 0.004050
f+3 : 0.008907
f-3 : 0.019843
g0 : 0.000142 g : 0.002479
g+1 : 0.000265
g-1 : 0.000257
g+2 : 0.000341
g-2 : 0.000286
g+3 : 0.000156
g-3 : 0.000084
g+4 : 0.000489
g-4 : 0.000458
7 C s : 2.597671 s : 2.597671
pz : 0.749426 p : 2.706186
px : 0.988240
py : 0.968520
dz2 : 0.045241 d : 0.515506
dxz : 0.083594
dyz : 0.041054
dx2y2 : 0.160082
dxy : 0.185535
f0 : 0.002709 f : 0.051559
f+1 : 0.003939
f-1 : 0.003298
f+2 : 0.006362
f-2 : 0.006095
f+3 : 0.008998
f-3 : 0.020158
g0 : 0.000150 g : 0.002512
g+1 : 0.000306
g-1 : 0.000229
g+2 : 0.000316
g-2 : 0.000306
g+3 : 0.000161
g-3 : 0.000091
g+4 : 0.000347
g-4 : 0.000606
8 H s : 0.821374 s : 0.821374
pz : 0.038672 p : 0.207579
px : 0.060746
py : 0.108160
dz2 : 0.004809 d : 0.051465
dxz : 0.002903
dyz : 0.011005
dx2y2 : 0.016761
dxy : 0.015987
f0 : 0.000131 f : 0.001367
f+1 : 0.000057
f-1 : 0.000136
f+2 : 0.000108
f-2 : 0.000146
f+3 : 0.000316
f-3 : 0.000474
9 H s : 0.790892 s : 0.790892
pz : 0.062698 p : 0.227681
px : 0.073296
py : 0.091687
dz2 : 0.004639 d : 0.058516
dxz : 0.006160
dyz : 0.012329
dx2y2 : 0.021069
dxy : 0.014318
f0 : 0.000187 f : 0.001620
f+1 : 0.000079
f-1 : 0.000128
f+2 : 0.000056
f-2 : 0.000293
f+3 : 0.000303
f-3 : 0.000574
10 H s : 0.796481 s : 0.796481
pz : 0.064168 p : 0.226179
px : 0.061727
py : 0.100284
dz2 : 0.004586 d : 0.058646
dxz : 0.003648
dyz : 0.015320
dx2y2 : 0.018422
dxy : 0.016669
f0 : 0.000195 f : 0.001630
f+1 : 0.000060
f-1 : 0.000144
f+2 : 0.000146
f-2 : 0.000211
f+3 : 0.000304
f-3 : 0.000570
11 H s : 0.796231 s : 0.796231
pz : 0.063220 p : 0.224859
px : 0.110857
py : 0.050782
dz2 : 0.005165 d : 0.058393
dxz : 0.017611
dyz : 0.000792
dx2y2 : 0.013418
dxy : 0.021408
f0 : 0.000165 f : 0.001622
f+1 : 0.000210
f-1 : 0.000031
f+2 : 0.000309
f-2 : 0.000054
f+3 : 0.000297
f-3 : 0.000556
12 H s : 0.796322 s : 0.796322
pz : 0.063240 p : 0.225441
px : 0.070204
py : 0.091996
dz2 : 0.004618 d : 0.058570
dxz : 0.006148
dyz : 0.012658
dx2y2 : 0.020749
dxy : 0.014398
f0 : 0.000192 f : 0.001627
f+1 : 0.000078
f-1 : 0.000128
f+2 : 0.000058
f-2 : 0.000296
f+3 : 0.000303
f-3 : 0.000571
13 H s : 0.783856 s : 0.783856
pz : 0.058443 p : 0.229455
px : 0.071305
py : 0.099708
dz2 : 0.004679 d : 0.058847
dxz : 0.004196
dyz : 0.014203
dx2y2 : 0.019611
dxy : 0.016159
f0 : 0.000185 f : 0.001628
f+1 : 0.000063
f-1 : 0.000146
f+2 : 0.000124
f-2 : 0.000224
f+3 : 0.000299
f-3 : 0.000586
*****************************
* 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 8.3416 8.0000 -0.3416 2.1231 2.1231 -0.0000
1 C 5.8167 6.0000 0.1833 4.0530 4.0530 0.0000
2 C 5.9789 6.0000 0.0211 3.8868 3.8868 -0.0000
3 C 6.1008 6.0000 -0.1008 4.0302 4.0302 -0.0000
4 C 6.0949 6.0000 -0.0949 4.0038 4.0038 -0.0000
5 C 6.0969 6.0000 -0.0969 3.9877 3.9877 0.0000
6 C 6.0838 6.0000 -0.0838 3.9894 3.9894 0.0000
7 C 6.0956 6.0000 -0.0956 3.9761 3.9761 0.0000
8 H 0.9563 1.0000 0.0437 1.0197 1.0197 -0.0000
9 H 0.8984 1.0000 0.1016 1.0291 1.0291 -0.0000
10 H 0.8955 1.0000 0.1045 1.0187 1.0187 -0.0000
11 H 0.8880 1.0000 0.1120 1.0175 1.0175 0.0000
12 H 0.8928 1.0000 0.1072 1.0202 1.0202 -0.0000
13 H 0.8599 1.0000 0.1401 1.0176 1.0176 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.9598 B( 1-C , 2-C ) : 1.0337 B( 1-C , 8-H ) : 0.9596
B( 2-C , 3-C ) : 1.3693 B( 2-C , 7-C ) : 1.3545 B( 3-C , 4-C ) : 1.4270
B( 3-C , 9-H ) : 0.9853 B( 4-C , 5-C ) : 1.4174 B( 4-C , 10-H ) : 0.9804
B( 5-C , 6-C ) : 1.3952 B( 5-C , 11-H ) : 0.9807 B( 6-C , 7-C ) : 1.4463
B( 6-C , 12-H ) : 0.9803 B( 7-C , 13-H ) : 0.9739
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 54 sec
Total time .... 54.508 sec
Sum of individual times .... 52.717 sec ( 96.7%)
SCF preparation .... 0.606 sec ( 1.1%)
Fock matrix formation .... 44.385 sec ( 81.4%)
Startup .... 0.117 sec ( 0.3% of F)
Split-RI-J .... 36.522 sec ( 82.3% of F)
XC integration .... 9.128 sec ( 20.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.289 sec ( 14.1% of XC)
Density eval. .... 2.426 sec ( 26.6% of XC)
XC-Functional eval. .... 0.057 sec ( 0.6% of XC)
XC-Potential eval. .... 4.112 sec ( 45.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.531 sec ( 1.0%)
Total Energy calculation .... 0.216 sec ( 0.4%)
Population analysis .... 0.267 sec ( 0.5%)
Orbital Transformation .... 0.887 sec ( 1.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.949 sec ( 5.4%)
SOSCF solution .... 2.877 sec ( 5.3%)
Finished LeanSCF after 54.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 101.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 14
Number of basis functions ... 938
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 ( 14 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.6301, 0.3234, -0.1081)
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 ( 1.0 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.0 sec)
Property integrals calculated in 2.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 101.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -345.299114777844
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 14
Number of basis functions ... 938
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 ... 0.630086 0.323446 -0.108109
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 42 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 ... 938
Dimension of the CPSCF-problem ... 25480
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 = 2.9897e-17 ( 0.3 sec 12/ 12 done)
CP-SCF equations solved in 0.3 sec
Response densities calculated in 0.2 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 938
Dimension of the CPSCF-problem ... 25480
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 = 6.4539e-01 ( 5.7 sec 0/ 28 done)
ITERATION 1: ||err||_max = 6.4472e-02 ( 7.3 sec 0/ 28 done)
ITERATION 2: ||err||_max = 1.9432e-02 ( 7.0 sec 0/ 28 done)
ITERATION 3: ||err||_max = 2.8308e-03 ( 7.0 sec 3/ 28 done)
ITERATION 4: ||err||_max = 3.3179e-04 ( 5.7 sec 24/ 28 done)
ITERATION 5: ||err||_max = 5.4489e-05 ( 1.7 sec 28/ 28 done)
CP-SCF equations solved in 34.4 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 460.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 14
Number of basis functions ... 938
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 ... 0.630086 0.323446 -0.108109
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, 11 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 : -345.2991147778444088 Eh
Basis : AO
X Y Z
Electronic contribution: 2.753630928 1.340447028 -0.471639048
Nuclear contribution : -3.858951481 -2.075203535 0.663069835
-----------------------------------------
Total Dipole Moment : -1.105320553 -0.734756506 0.191430786
-----------------------------------------
Magnitude (a.u.) : 1.340987097
Magnitude (Debye) : 3.408518322
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.172144 0.051553 0.039672
Rotational constants in MHz : 5160.752785 1545.532266 1189.348489
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.273196 0.420974 0.000199
x,y,z [Debye]: -3.236206 1.070031 0.000506
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 11
----
Number of nuclear pairs to calculate DSO terms: 11
Number of nuclear pairs to calculate PSO terms: 11
Number of nuclear pairs to calculate FC terms: 11
Number of nuclear pairs to calculate SD terms: 11
Number of nuclear pairs to calculate SD/FC terms: 11
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 sec)
Processing PSO nuclear pairs ... done ( 0.4 sec)
Processing SD/FC nuclear pairs ... done ( 0.7 sec)
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3785
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4271 -1.2987 -0.0368
4.7977 1.0220 -0.7857
-0.0976 0.2270 2.1386
Paramagnetic contribution to J (Hz):
-2.0117 1.8953 -0.1022
-4.2086 -1.1243 0.6850
-0.0414 -0.3289 -2.5008
Fermi-contact contribution to J (Hz):
0.0558 0.0000 0.0000
0.0000 0.0558 0.0000
0.0000 0.0000 0.0558
Spin-dipolar contribution to J (Hz):
0.0901 0.1724 -0.0221
-0.1157 0.0639 0.0175
-0.0192 -0.0297 -0.0315
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3337 0.5347 -0.0915
0.5347 -0.1680 -0.0877
-0.0915 -0.0877 -0.1659
Total spin-spin coupling tensor J (Hz):
0.8949 1.3038 -0.2527
1.0082 -0.1506 -0.1709
-0.2497 -0.2193 -0.5037
Diagonalized JT*J matrix:
J[8,9](DSO) 2.125 -0.086 3.549 iso= 1.863
J[8,9](PSO) -2.511 -0.364 -2.761 iso= -1.879
J[8,9](FC) 0.056 0.056 0.056 iso= 0.056
J[8,9](SD) -0.035 0.049 0.109 iso= 0.041
J[8,9](SD/FC) -0.182 -0.468 0.650 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) -0.547 -0.814 1.602 iso= 0.080
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7447
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5510 -0.5539 -0.2808
1.8741 -1.5314 -0.3078
-0.3054 0.0957 -1.1233
Paramagnetic contribution to J (Hz):
-0.4348 0.5969 0.2535
-1.8168 1.5037 0.2981
0.2779 -0.1030 1.0822
Fermi-contact contribution to J (Hz):
-0.0415 0.0000 0.0000
0.0000 -0.0415 0.0000
0.0000 0.0000 -0.0415
Spin-dipolar contribution to J (Hz):
0.0008 -0.0026 0.0019
0.0002 0.0072 0.0000
0.0019 0.0005 0.0121
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0491 0.0011 0.0173
0.0011 -0.0033 0.0004
0.0173 0.0004 0.0523
Total spin-spin coupling tensor J (Hz):
0.0265 0.0414 -0.0081
0.0586 -0.0653 -0.0093
-0.0083 -0.0065 -0.0183
Diagonalized JT*J matrix:
J[8,10](DSO) -1.173 0.495 -1.425 iso= -0.701
J[8,10](PSO) 1.127 -0.377 1.401 iso= 0.717
J[8,10](FC) -0.041 -0.041 -0.041 iso= -0.041
J[8,10](SD) 0.012 0.002 0.006 iso= 0.007
J[8,10](SD/FC) 0.055 -0.034 -0.021 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) -0.020 0.044 -0.081 iso= -0.019
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8054
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5835 -1.7025 -0.0213
-3.0115 0.2714 0.4692
-0.0088 0.2523 -2.8183
Paramagnetic contribution to J (Hz):
2.5091 1.5637 0.0181
2.9570 -0.1516 -0.4624
0.0047 -0.2315 2.7167
Fermi-contact contribution to J (Hz):
0.0393 0.0000 0.0000
0.0000 0.0393 0.0000
0.0000 0.0000 0.0393
Spin-dipolar contribution to J (Hz):
-0.0495 0.0539 0.0064
0.0122 -0.0155 -0.0020
0.0071 -0.0090 -0.0083
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1372 0.1685 0.0672
0.1685 -0.1286 -0.0238
0.0672 -0.0238 0.2659
Total spin-spin coupling tensor J (Hz):
-0.2218 0.0837 0.0704
0.1263 0.0150 -0.0191
0.0702 -0.0120 0.1952
Diagonalized JT*J matrix:
J[8,13](DSO) -1.080 -2.817 -1.233 iso= -1.710
J[8,13](PSO) 1.139 2.715 1.220 iso= 1.691
J[8,13](FC) 0.039 0.039 0.039 iso= 0.039
J[8,13](SD) -0.001 -0.007 -0.065 iso= -0.024
J[8,13](SD/FC) -0.047 0.277 -0.230 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,13](Total) 0.051 0.207 -0.269 iso= -0.004
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5151
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.5175 -3.0729 -0.7607
4.0518 -3.5074 -0.6514
-0.8315 0.5337 -1.1061
Paramagnetic contribution to J (Hz):
-2.6368 3.4195 0.5403
-4.1308 2.6010 0.6693
0.6153 -0.5866 0.7190
Fermi-contact contribution to J (Hz):
8.0495 0.0000 0.0000
0.0000 8.0495 0.0000
0.0000 0.0000 8.0495
Spin-dipolar contribution to J (Hz):
0.1668 -0.2106 -0.0376
0.2274 0.1133 -0.0394
-0.0430 0.0330 -0.0684
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2277 -0.0216 0.0705
-0.0216 0.0399 0.0045
0.0705 0.0045 0.1880
Total spin-spin coupling tensor J (Hz):
8.8693 0.1143 -0.1875
0.1269 7.2964 -0.0170
-0.1886 -0.0154 7.7820
Diagonalized JT*J matrix:
J[9,10](DSO) -3.541 -1.239 3.684 iso= -0.365
J[9,10](PSO) 2.625 0.816 -2.757 iso= 0.228
J[9,10](FC) 8.049 8.049 8.049 iso= 8.049
J[9,10](SD) 0.112 -0.075 0.175 iso= 0.071
J[9,10](SD/FC) 0.042 0.200 -0.241 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 7.287 7.750 8.910 iso= 7.983
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3409
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0090 -2.7136 -0.4390
-0.6192 -2.5172 0.1001
-0.4597 0.4483 -2.7387
Paramagnetic contribution to J (Hz):
0.0754 2.5795 0.4177
0.6248 2.4802 -0.1013
0.4370 -0.4264 2.6726
Fermi-contact contribution to J (Hz):
1.5281 0.0000 0.0000
0.0000 1.5281 0.0000
0.0000 0.0000 1.5281
Spin-dipolar contribution to J (Hz):
0.0179 -0.0618 -0.0021
0.0694 0.0233 -0.0117
-0.0034 0.0099 0.0021
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2573 0.1863 0.0796
0.1863 0.0374 -0.0287
0.0796 -0.0287 0.2206
Total spin-spin coupling tensor J (Hz):
1.3550 -0.0095 0.0562
0.2614 1.5517 -0.0417
0.0536 0.0032 1.6846
Diagonalized JT*J matrix:
J[9,11](DSO) 0.893 -3.347 -2.811 iso= -1.755
J[9,11](PSO) -0.793 3.280 2.741 iso= 1.743
J[9,11](FC) 1.528 1.528 1.528 iso= 1.528
J[9,11](SD) 0.016 0.025 0.002 iso= 0.014
J[9,11](SD/FC) -0.359 0.126 0.233 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 1.286 1.612 1.694 iso= 1.530
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3254
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.5926 0.3525 0.1092
-1.1405 1.0712 0.1500
0.1240 -0.0984 -2.9349
Paramagnetic contribution to J (Hz):
3.5134 -0.3214 -0.1075
1.0869 -0.9751 -0.1427
-0.1215 0.0916 2.8673
Fermi-contact contribution to J (Hz):
1.9654 0.0000 0.0000
0.0000 1.9654 0.0000
0.0000 0.0000 1.9654
Spin-dipolar contribution to J (Hz):
0.0114 0.0681 -0.0009
-0.0652 -0.0015 0.0109
0.0006 -0.0111 0.0102
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1042 0.0248 0.0205
0.0248 -0.3287 0.0014
0.0205 0.0014 0.2252
Total spin-spin coupling tensor J (Hz):
2.0018 0.1239 0.0213
-0.0941 1.7313 0.0196
0.0236 -0.0165 2.1333
Diagonalized JT*J matrix:
J[9,13](DSO) 1.104 -3.645 -2.915 iso= -1.819
J[9,13](PSO) -1.008 3.565 2.848 iso= 1.802
J[9,13](FC) 1.965 1.965 1.965 iso= 1.965
J[9,13](SD) -0.002 0.012 0.010 iso= 0.007
J[9,13](SD/FC) -0.330 0.102 0.229 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) 1.731 1.999 2.137 iso= 1.955
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3056 -6.9279 0.0657
0.1917 1.3830 -0.0589
-0.0053 1.1250 -1.3362
Paramagnetic contribution to J (Hz):
0.9895 6.2834 -0.0780
-1.2605 -1.0356 0.2289
-0.0027 -1.0255 0.9082
Fermi-contact contribution to J (Hz):
7.9219 0.0000 0.0000
0.0000 7.9219 0.0000
0.0000 0.0000 7.9219
Spin-dipolar contribution to J (Hz):
0.1356 -0.2487 -0.0322
0.1861 0.1686 -0.0336
-0.0368 0.0389 -0.0683
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0375 0.1225 0.0374
0.1225 -0.1557 -0.0167
0.0374 -0.0167 0.1932
Total spin-spin coupling tensor J (Hz):
7.7039 -0.7707 -0.0070
-0.7601 8.2821 0.1197
-0.0074 0.1216 7.6187
Diagonalized JT*J matrix:
J[10,11](DSO) -3.633 -1.326 3.700 iso= -0.420
J[10,11](PSO) 2.721 0.898 -2.756 iso= 0.287
J[10,11](FC) 7.922 7.922 7.922 iso= 7.922
J[10,11](SD) 0.121 -0.074 0.189 iso= 0.079
J[10,11](SD/FC) 0.036 0.199 -0.235 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 7.166 7.619 8.820 iso= 7.868
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3434
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3300 -1.3688 0.0950
0.6996 0.8573 -0.1532
0.0743 0.1909 -2.8554
Paramagnetic contribution to J (Hz):
3.2485 1.2966 -0.0918
-0.6565 -0.7470 0.1443
-0.0723 -0.1807 2.7881
Fermi-contact contribution to J (Hz):
1.4446 0.0000 0.0000
0.0000 1.4446 0.0000
0.0000 0.0000 1.4446
Spin-dipolar contribution to J (Hz):
0.0149 -0.0573 -0.0010
0.0607 0.0036 -0.0100
-0.0022 0.0095 0.0054
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1215 0.0392 0.0182
0.0392 -0.3507 -0.0008
0.0182 -0.0008 0.2295
Total spin-spin coupling tensor J (Hz):
1.4997 -0.0903 0.0204
0.1429 1.2077 -0.0198
0.0180 0.0189 1.6123
Diagonalized JT*J matrix:
J[10,12](DSO) 0.879 -3.366 -2.841 iso= -1.776
J[10,12](PSO) -0.768 3.283 2.774 iso= 1.763
J[10,12](FC) 1.445 1.445 1.445 iso= 1.445
J[10,12](SD) 0.003 0.015 0.005 iso= 0.008
J[10,12](SD/FC) -0.353 0.121 0.233 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 1.206 1.498 1.616 iso= 1.440
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5042
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2642 -0.7764 0.1670
6.3399 2.3652 -1.0908
0.0964 0.0928 -1.3235
Paramagnetic contribution to J (Hz):
1.7173 1.6853 -0.1561
-5.8392 -1.7645 0.9973
-0.0815 -0.2541 0.8953
Fermi-contact contribution to J (Hz):
7.7018 0.0000 0.0000
0.0000 7.7018 0.0000
0.0000 0.0000 7.7018
Spin-dipolar contribution to J (Hz):
0.1346 -0.1850 -0.0322
0.2300 0.1826 -0.0403
-0.0363 0.0283 -0.0627
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0114 -0.0907 0.0364
-0.0907 -0.1843 0.0189
0.0364 0.0189 0.1956
Total spin-spin coupling tensor J (Hz):
7.2781 0.6332 0.0151
0.6401 8.3009 -0.1148
0.0151 -0.1142 7.4065
Diagonalized JT*J matrix:
J[11,12](DSO) -3.616 -1.307 3.700 iso= -0.408
J[11,12](PSO) 2.724 0.879 -2.755 iso= 0.283
J[11,12](FC) 7.702 7.702 7.702 iso= 7.702
J[11,12](SD) 0.130 -0.068 0.193 iso= 0.085
J[11,12](SD/FC) 0.023 0.202 -0.225 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 6.964 7.408 8.614 iso= 7.662
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3534
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5791 0.9075 -0.3740
3.0008 -1.9077 -0.5077
-0.3949 -0.1596 -2.7063
Paramagnetic contribution to J (Hz):
0.6207 -0.9017 0.3560
-2.8555 1.8886 0.4830
0.3755 0.1581 2.6433
Fermi-contact contribution to J (Hz):
1.6554 0.0000 0.0000
0.0000 1.6554 0.0000
0.0000 0.0000 1.6554
Spin-dipolar contribution to J (Hz):
0.0189 -0.0729 -0.0022
0.0687 0.0242 -0.0116
-0.0037 0.0119 0.0014
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1838 -0.2334 0.0717
-0.2334 -0.0373 0.0411
0.0717 0.0411 0.2211
Total spin-spin coupling tensor J (Hz):
1.5322 -0.3005 0.0515
-0.0194 1.6232 0.0049
0.0486 0.0516 1.8150
Diagonalized JT*J matrix:
J[11,13](DSO) 0.889 -3.309 -2.774 iso= -1.731
J[11,13](PSO) -0.794 3.239 2.707 iso= 1.718
J[11,13](FC) 1.655 1.655 1.655 iso= 1.655
J[11,13](SD) 0.019 0.025 0.001 iso= 0.015
J[11,13](SD/FC) -0.366 0.133 0.233 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 1.404 1.743 1.824 iso= 1.657
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5335
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4375 -2.9376 -0.7475
4.1571 -3.4411 -0.6696
-0.8180 0.5106 -1.1003
Paramagnetic contribution to J (Hz):
-2.5565 3.2918 0.5297
-4.2581 2.5470 0.6912
0.6047 -0.5647 0.7290
Fermi-contact contribution to J (Hz):
8.3187 0.0000 0.0000
0.0000 8.3187 0.0000
0.0000 0.0000 8.3187
Spin-dipolar contribution to J (Hz):
0.1455 -0.2364 -0.0333
0.2339 0.0884 -0.0402
-0.0392 0.0377 -0.0665
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2959 -0.0069 0.0859
-0.0069 0.0844 0.0019
0.0859 0.0019 0.2118
Total spin-spin coupling tensor J (Hz):
9.0492 0.1109 -0.1652
0.1260 7.5974 -0.0166
-0.1665 -0.0145 8.0928
Diagonalized JT*J matrix:
J[12,13](DSO) -3.494 -1.231 3.622 iso= -0.368
J[12,13](PSO) 2.592 0.824 -2.696 iso= 0.240
J[12,13](FC) 8.319 8.319 8.319 iso= 8.319
J[12,13](SD) 0.089 -0.073 0.151 iso= 0.056
J[12,13](SD/FC) 0.083 0.226 -0.309 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 7.588 8.065 9.087 iso= 8.246
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
8 H 9 H 10 H 11 H 12 H 13 H
8 H 0.000 0.080 -0.019 0.000 0.000 -0.004
9 H 0.080 0.000 7.983 1.530 0.000 1.955
10 H -0.019 7.983 0.000 7.868 1.440 0.000
11 H 0.000 1.530 7.868 0.000 7.662 1.657
12 H 0.000 0.000 1.440 7.662 0.000 8.246
13 H -0.004 1.955 0.000 1.657 8.246 0.000
NMR spin-spin coupling calculation done in 1.6 sec
Maximum memory used throughout the entire PROP-calculation: 102.5 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 102.345 sec (= 1.706 min)
Startup calculation ... 4.107 sec (= 0.068 min) 4.0 %
SCF iterations ... 56.427 sec (= 0.940 min) 55.1 %
Property integrals ... 2.881 sec (= 0.048 min) 2.8 %
SCF Response ... 36.509 sec (= 0.608 min) 35.7 %
Property calculations ... 2.422 sec (= 0.040 min) 2.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 43 seconds 70 msec
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