kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
nmrproject/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.out

2455 lines
104 KiB
Plaintext
Raw Blame History

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# 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 11:43:27 2026
* Host name: algochem-pc1
* Process ID: 10312
* Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd
***********************************
***************************************
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 -2.901107 -0.516925 0.014877
C -1.554445 -0.417131 0.018622
C -0.746054 -1.561417 0.110896
C 0.647893 -1.429232 0.112303
C 1.246837 -0.157587 0.021780
C 2.715112 -0.011057 0.023231
O 3.311932 1.053959 -0.050869
C 0.434785 0.998108 -0.071372
C -0.948367 0.871045 -0.073112
O -1.847214 1.902543 -0.158109
H -3.250413 0.397192 -0.055969
H -1.236161 -2.543073 0.180493
H 1.287639 -2.323170 0.184463
H 3.276076 -0.992237 0.101080
H 0.933887 1.978757 -0.141086
H -1.370400 2.750226 -0.217228
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028113
1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035190
2 C 6.0000 0 12.011 -1.409838 -2.950651 0.209563
3 C 6.0000 0 12.011 1.224340 -2.700857 0.212222
4 C 6.0000 0 12.011 2.356180 -0.297796 0.041158
5 C 6.0000 0 12.011 5.130818 -0.020895 0.043900
6 O 8.0000 0 15.999 6.258644 1.991694 -0.096128
7 C 6.0000 0 12.011 0.821625 1.886151 -0.134874
8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138162
9 O 8.0000 0 15.999 -3.490729 3.595285 -0.298783
10 H 1.0000 0 1.008 -6.142390 0.750584 -0.105766
11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082
12 H 1.0000 0 1.008 2.433285 -4.390155 0.348585
13 H 1.0000 0 1.008 6.190886 -1.875056 0.191014
14 H 1.0000 0 1.008 1.764791 3.739309 -0.266614
15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.350359733443 0.00000000 0.00000000
C 2 1 0 1.404065863752 120.93913508 0.00000000
C 3 2 1 1.400201090088 119.75596101 179.98543440
C 4 3 2 1.408548662521 120.56300205 0.00000000
C 5 4 3 1.475569253517 120.84435464 179.97671553
O 6 5 4 1.223087896537 124.88700969 180.05156923
C 5 4 3 1.415534061347 119.82655046 0.00000000
C 8 5 4 1.388977137563 119.77934136 0.00000000
O 9 8 5 1.370816743194 125.74606901 180.02255442
H 1 2 3 0.981144090866 106.64202822 179.97566490
H 3 2 1 1.099407620582 118.37157374 0.00000000
H 4 3 2 1.101638397098 120.10516830 179.99957168
H 6 5 4 1.132896848127 114.00230886 0.03779841
H 8 5 4 1.102558528787 118.07569073 180.01200320
H 10 9 8 0.974378322443 109.72593951 359.95037981
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.551810078483 0.00000000 0.00000000
C 2 1 0 2.653299956478 120.93913508 0.00000000
C 3 2 1 2.645996592684 119.75596101 179.98543440
C 4 3 2 2.661771218466 120.56300205 0.00000000
C 5 4 3 2.788421780783 120.84435464 179.97671553
O 6 5 4 2.311301162169 124.88700969 180.05156923
C 5 4 3 2.674971709183 119.82655046 0.00000000
C 8 5 4 2.624786396272 119.77934136 0.00000000
O 9 8 5 2.590468224431 125.74606901 180.02255442
H 1 2 3 1.854093629652 106.64202822 179.97566490
H 3 2 1 2.077579312446 118.37157374 0.00000000
H 4 3 2 2.081794869127 120.10516830 179.99957168
H 6 5 4 2.140864780943 114.00230886 0.03779841
H 8 5 4 2.083533666027 118.07569073 180.01200320
H 10 9 8 1.841308180246 109.72593951 359.95037981
---------------------
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 6O basis set group => 1
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
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
Atom 15H 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 6O basis set group => 1
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
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
Atom 15H 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 6O basis set group => 1
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
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
Atom 15H 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 6O basis set group => 1
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
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
Atom 15H 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 6O basis set group => 1
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
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
Atom 15H 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 ... 16
Number of basis functions ... 1108
Number of shells ... 340
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 ... 5698
# of shells in Aux-J ... 1274
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5698
# of shells in Aux-JK ... 1274
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5698
# of shells in Aux-C ... 1274
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 340
=> 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 ... 57970
Shell pairs after pre-screening ... 39960
Total number of primitive shell pairs ... 110959
Primitive shell pairs kept ... 60308
la=0 lb=0: 5354 shell pairs
la=1 lb=0: 8923 shell pairs
la=1 lb=1: 3809 shell pairs
la=2 lb=0: 5623 shell pairs
la=2 lb=1: 4809 shell pairs
la=2 lb=2: 1551 shell pairs
la=3 lb=0: 2909 shell pairs
la=3 lb=1: 2511 shell pairs
la=3 lb=2: 1580 shell pairs
la=3 lb=3: 434 shell pairs
la=4 lb=0: 904 shell pairs
la=4 lb=1: 753 shell pairs
la=4 lb=2: 493 shell pairs
la=4 lb=3: 262 shell pairs
la=4 lb=4: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 1108 fit in memory
:Max Core in MB = 4096.00
MB in use = 57.00
MB left = 4039.00
MB needed = 18.75
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774780298724 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.922e-06
Time for diagonalization ... 0.094 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.052 sec
Total time needed ... 0.152 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 ... 83505
Total number of batches ... 1312
Average number of points per batch ... 63
Average number of grid points per atom ... 5219
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 120.8 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 .... 5698
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 72
Basis Dimension Dim .... 1108
Nuclear Repulsion ENuc .... 487.7747802987 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 71.996361766
EX = -61.999737409
EC = -2.413087859
EX+EC = -64.412825267
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.3 sec
Maximum memory used throughout the entire GUESS-calculation: 101.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -495.4471571320630119 0.00e+00 1.03e-03 3.54e-02 2.68e-01 0.700 3.1
Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization
Will do a full diagonalization
2 -495.5705083586288993 -1.23e-01 6.88e-04 1.57e-02 7.67e-02 0.700 3.2
***Turning on AO-DIIS***
3 -495.6091166264033063 -3.86e-02 3.20e-04 6.78e-03 2.14e-02 0.700 2.9
4 -495.6333329507737062 -2.42e-02 5.52e-04 1.59e-02 1.28e-02 0.000 2.9
5 -495.6895386262616512 -5.62e-02 1.87e-04 5.35e-03 8.34e-03 0.000 2.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -495.6901541467906327 -6.16e-04 1.01e-04 3.06e-03 2.39e-03 3.0
*** Restarting incremental Fock matrix formation ***
7 -495.6902212921559112 -6.71e-05 1.00e-04 3.22e-03 4.12e-04 3.0
8 -495.6902085171993804 1.28e-05 3.47e-05 9.04e-04 1.03e-03 2.5
9 -495.6902309884193301 -2.25e-05 4.35e-05 1.36e-03 2.16e-04 2.4
10 -495.6902314498148598 -4.61e-07 6.05e-06 2.03e-04 2.00e-04 2.5
11 -495.6902328476484172 -1.40e-06 1.84e-05 6.15e-04 1.41e-04 2.3
12 -495.6902328193918947 2.83e-08 7.09e-06 2.25e-04 2.02e-04 2.4
13 -495.6902332829789657 -4.64e-07 8.10e-06 2.31e-04 6.22e-05 2.3
14 -495.6902330089041016 2.74e-07 3.99e-06 1.07e-04 1.06e-04 2.3
15 -495.6902336432361835 -6.34e-07 3.04e-06 8.90e-05 1.37e-05 2.3
16 -495.6902336018018786 4.14e-08 1.50e-06 3.77e-05 2.29e-05 2.2
17 -495.6902335741734760 2.76e-08 1.99e-06 5.14e-05 1.02e-05 2.2
18 -495.6902336633282857 -8.92e-08 1.19e-06 4.92e-05 1.07e-05 2.2
19 -495.6902338076542947 -1.44e-07 2.01e-06 7.54e-05 1.58e-06 2.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -495.69023373071332 Eh -13488.41700 eV
Components:
Nuclear Repulsion : 487.77478029872395 Eh 13273.02656 eV
Electronic Energy : -983.46501402943727 Eh -26761.44356 eV
One Electron Energy: -1642.23313267104572 Eh -44687.43541 eV
Two Electron Energy: 658.76811864160845 Eh 17925.99185 eV
Virial components:
Potential Energy : -989.18071682644302 Eh -26916.97574 eV
Kinetic Energy : 493.49048309572970 Eh 13428.55874 eV
Virial Ratio : 2.00445753405655
DFT components:
N(Alpha) : 36.000048034928 electrons
N(Beta) : 36.000048034928 electrons
N(Total) : 72.000096069855 electrons
E(X) : -62.950742414355 Eh
E(C) : -2.416048433890 Eh
E(XC) : -65.366790848246 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4433e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.5367e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0076e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3914e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5841e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0911e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.817649 -512.0543
1 2.0000 -18.806241 -511.7438
2 2.0000 -18.740642 -509.9588
3 2.0000 -9.973448 -271.3913
4 2.0000 -9.971965 -271.3510
5 2.0000 -9.965368 -271.1714
6 2.0000 -9.913060 -269.7481
7 2.0000 -9.912724 -269.7389
8 2.0000 -9.909236 -269.6440
9 2.0000 -9.908860 -269.6338
10 2.0000 -1.018147 -27.7052
11 2.0000 -0.990166 -26.9438
12 2.0000 -0.947828 -25.7917
13 2.0000 -0.792585 -21.5673
14 2.0000 -0.700132 -19.0516
15 2.0000 -0.693763 -18.8782
16 2.0000 -0.606907 -16.5148
17 2.0000 -0.594873 -16.1873
18 2.0000 -0.526939 -14.3387
19 2.0000 -0.515666 -14.0320
20 2.0000 -0.508431 -13.8351
21 2.0000 -0.452275 -12.3070
22 2.0000 -0.420505 -11.4425
23 2.0000 -0.410281 -11.1643
24 2.0000 -0.404348 -11.0029
25 2.0000 -0.398899 -10.8546
26 2.0000 -0.379096 -10.3157
27 2.0000 -0.361332 -9.8324
28 2.0000 -0.359996 -9.7960
29 2.0000 -0.351174 -9.5559
30 2.0000 -0.347331 -9.4514
31 2.0000 -0.320982 -8.7344
32 2.0000 -0.304539 -8.2869
33 2.0000 -0.237134 -6.4527
34 2.0000 -0.212971 -5.7952
35 2.0000 -0.212708 -5.7881
36 0.0000 -0.097316 -2.6481
37 0.0000 -0.054002 -1.4695
38 0.0000 -0.041256 -1.1226
39 0.0000 -0.006774 -0.1843
40 0.0000 -0.003101 -0.0844
41 0.0000 -0.002669 -0.0726
42 0.0000 0.020231 0.5505
43 0.0000 0.028324 0.7707
44 0.0000 0.043549 1.1850
45 0.0000 0.044022 1.1979
46 0.0000 0.054167 1.4740
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.351306
1 C : 0.170716
2 C : -0.123720
3 C : -0.097197
4 C : 0.028078
5 C : 0.173086
6 O : -0.365162
7 C : -0.089543
8 C : 0.164136
9 O : -0.383580
10 H : 0.273133
11 H : 0.111419
12 H : 0.098221
13 H : 0.043336
14 H : 0.093302
15 H : 0.255081
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.797263 s : 3.797263
pz : 1.746960 p : 4.512370
px : 1.297118
py : 1.468292
dz2 : 0.004204 d : 0.038606
dxz : 0.010060
dyz : 0.002067
dx2y2 : 0.013123
dxy : 0.009152
f0 : 0.000500 f : 0.002846
f+1 : 0.000492
f-1 : 0.000328
f+2 : 0.000411
f-2 : 0.000038
f+3 : 0.000507
f-3 : 0.000571
g0 : 0.000013 g : 0.000221
g+1 : 0.000028
g-1 : 0.000004
g+2 : 0.000025
g-2 : 0.000007
g+3 : 0.000025
g-3 : 0.000001
g+4 : 0.000049
g-4 : 0.000068
1 C s : 3.091701 s : 3.091701
pz : 0.941528 p : 2.563730
px : 0.710528
py : 0.911674
dz2 : 0.007591 d : 0.157634
dxz : 0.050599
dyz : 0.024723
dx2y2 : 0.010633
dxy : 0.064088
f0 : 0.002339 f : 0.015279
f+1 : 0.001278
f-1 : 0.001044
f+2 : 0.002456
f-2 : 0.001090
f+3 : 0.001885
f-3 : 0.005187
g0 : 0.000033 g : 0.000940
g+1 : 0.000133
g-1 : 0.000033
g+2 : 0.000083
g-2 : 0.000052
g+3 : 0.000130
g-3 : 0.000009
g+4 : 0.000244
g-4 : 0.000222
2 C s : 3.159756 s : 3.159756
pz : 0.995199 p : 2.868071
px : 0.911928
py : 0.960943
dz2 : 0.006135 d : 0.087146
dxz : 0.021708
dyz : 0.009574
dx2y2 : 0.017960
dxy : 0.031770
f0 : 0.001387 f : 0.008251
f+1 : 0.000853
f-1 : 0.000896
f+2 : 0.000850
f-2 : 0.000683
f+3 : 0.001346
f-3 : 0.002237
g0 : 0.000015 g : 0.000496
g+1 : 0.000032
g-1 : 0.000020
g+2 : 0.000029
g-2 : 0.000034
g+3 : 0.000080
g-3 : 0.000008
g+4 : 0.000132
g-4 : 0.000147
3 C s : 3.161500 s : 3.161500
pz : 0.937020 p : 2.816757
px : 0.937833
py : 0.941905
dz2 : 0.006435 d : 0.109975
dxz : 0.022330
dyz : 0.013143
dx2y2 : 0.023154
dxy : 0.044912
f0 : 0.001323 f : 0.008469
f+1 : 0.000787
f-1 : 0.000838
f+2 : 0.001145
f-2 : 0.000498
f+3 : 0.001280
f-3 : 0.002597
g0 : 0.000014 g : 0.000496
g+1 : 0.000036
g-1 : 0.000023
g+2 : 0.000031
g-2 : 0.000032
g+3 : 0.000078
g-3 : 0.000006
g+4 : 0.000141
g-4 : 0.000136
4 C s : 3.159550 s : 3.159550
pz : 0.983992 p : 2.661539
px : 0.830937
py : 0.846610
dz2 : 0.008274 d : 0.139570
dxz : 0.017385
dyz : 0.029040
dx2y2 : 0.050342
dxy : 0.034529
f0 : 0.001752 f : 0.010727
f+1 : 0.000968
f-1 : 0.000824
f+2 : 0.000468
f-2 : 0.001240
f+3 : 0.001732
f-3 : 0.003744
g0 : 0.000015 g : 0.000536
g+1 : 0.000026
g-1 : 0.000039
g+2 : 0.000030
g-2 : 0.000037
g+3 : 0.000094
g-3 : 0.000010
g+4 : 0.000145
g-4 : 0.000141
5 C s : 3.111386 s : 3.111386
pz : 0.747435 p : 2.524790
px : 0.902382
py : 0.874974
dz2 : 0.006405 d : 0.177402
dxz : 0.026815
dyz : 0.021579
dx2y2 : 0.067505
dxy : 0.055099
f0 : 0.001334 f : 0.012172
f+1 : 0.000701
f-1 : 0.001087
f+2 : 0.001220
f-2 : 0.001303
f+3 : 0.002201
f-3 : 0.004327
g0 : 0.000035 g : 0.001164
g+1 : 0.000049
g-1 : 0.000083
g+2 : 0.000067
g-2 : 0.000094
g+3 : 0.000175
g-3 : 0.000006
g+4 : 0.000327
g-4 : 0.000327
6 O s : 3.869640 s : 3.869640
pz : 1.334309 p : 4.453321
px : 1.692757
py : 1.426255
dz2 : 0.003734 d : 0.039037
dxz : 0.004182
dyz : 0.010925
dx2y2 : 0.010265
dxy : 0.009930
f0 : 0.000318 f : 0.002943
f+1 : 0.000083
f-1 : 0.000150
f+2 : 0.000229
f-2 : 0.000633
f+3 : 0.000490
f-3 : 0.001041
g0 : 0.000008 g : 0.000220
g+1 : 0.000013
g-1 : 0.000037
g+2 : 0.000010
g-2 : 0.000015
g+3 : 0.000043
g-3 : 0.000001
g+4 : 0.000055
g-4 : 0.000040
7 C s : 3.180750 s : 3.180750
pz : 0.967660 p : 2.819253
px : 0.894178
py : 0.957415
dz2 : 0.006983 d : 0.080658
dxz : 0.021354
dyz : 0.009378
dx2y2 : 0.017279
dxy : 0.025664
f0 : 0.001393 f : 0.008385
f+1 : 0.000806
f-1 : 0.000871
f+2 : 0.000901
f-2 : 0.000815
f+3 : 0.001360
f-3 : 0.002240
g0 : 0.000015 g : 0.000497
g+1 : 0.000041
g-1 : 0.000019
g+2 : 0.000031
g-2 : 0.000027
g+3 : 0.000078
g-3 : 0.000008
g+4 : 0.000130
g-4 : 0.000147
8 C s : 3.090788 s : 3.090788
pz : 0.989947 p : 2.589608
px : 0.820000
py : 0.779660
dz2 : 0.007559 d : 0.139473
dxz : 0.031764
dyz : 0.030921
dx2y2 : 0.043695
dxy : 0.025534
f0 : 0.002351 f : 0.015088
f+1 : 0.001192
f-1 : 0.001196
f+2 : 0.001042
f-2 : 0.002379
f+3 : 0.002075
f-3 : 0.004852
g0 : 0.000035 g : 0.000908
g+1 : 0.000079
g-1 : 0.000083
g+2 : 0.000049
g-2 : 0.000079
g+3 : 0.000111
g-3 : 0.000025
g+4 : 0.000237
g-4 : 0.000209
9 O s : 3.781034 s : 3.781034
pz : 1.792576 p : 4.560934
px : 1.538495
py : 1.229863
dz2 : 0.004041 d : 0.038402
dxz : 0.006071
dyz : 0.005843
dx2y2 : 0.008131
dxy : 0.014316
f0 : 0.000501 f : 0.002998
f+1 : 0.000331
f-1 : 0.000576
f+2 : 0.000054
f-2 : 0.000420
f+3 : 0.000619
f-3 : 0.000497
g0 : 0.000013 g : 0.000212
g+1 : 0.000016
g-1 : 0.000013
g+2 : 0.000005
g-2 : 0.000027
g+3 : 0.000019
g-3 : 0.000007
g+4 : 0.000049
g-4 : 0.000065
10 H s : 0.622308 s : 0.622308
pz : 0.038077 p : 0.094126
px : 0.023489
py : 0.032560
dz2 : 0.000644 d : 0.010186
dxz : 0.000905
dyz : 0.003437
dx2y2 : 0.002485
dxy : 0.002716
f0 : 0.000039 f : 0.000247
f+1 : 0.000011
f-1 : 0.000027
f+2 : 0.000028
f-2 : 0.000032
f+3 : 0.000040
f-3 : 0.000070
11 H s : 0.843004 s : 0.843004
pz : 0.017261 p : 0.041804
px : 0.011609
py : 0.012934
dz2 : 0.000223 d : 0.003744
dxz : 0.000354
dyz : 0.001151
dx2y2 : 0.001143
dxy : 0.000873
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000009
12 H s : 0.853576 s : 0.853576
pz : 0.018066 p : 0.044417
px : 0.014163
py : 0.012188
dz2 : 0.000218 d : 0.003758
dxz : 0.000497
dyz : 0.000969
dx2y2 : 0.001435
dxy : 0.000638
f0 : 0.000006 f : 0.000028
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000001
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000009
13 H s : 0.916006 s : 0.916006
pz : 0.009560 p : 0.037165
px : 0.011220
py : 0.016384
dz2 : 0.000306 d : 0.003476
dxz : 0.000339
dyz : 0.000878
dx2y2 : 0.001131
dxy : 0.000822
f0 : 0.000004 f : 0.000017
f+1 : 0.000000
f-1 : -0.000000
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000006
14 H s : 0.854184 s : 0.854184
pz : 0.016481 p : 0.048419
px : 0.018696
py : 0.013242
dz2 : 0.000249 d : 0.004063
dxz : 0.000419
dyz : 0.001102
dx2y2 : 0.001240
dxy : 0.001053
f0 : 0.000006 f : 0.000031
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000010
15 H s : 0.646998 s : 0.646998
pz : 0.039898 p : 0.087346
px : 0.025425
py : 0.022022
dz2 : 0.000589 d : 0.010312
dxz : 0.001107
dyz : 0.003692
dx2y2 : 0.002786
dxy : 0.002138
f0 : 0.000042 f : 0.000263
f+1 : 0.000011
f-1 : 0.000027
f+2 : 0.000022
f-2 : 0.000045
f+3 : 0.000044
f-3 : 0.000073
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.607566
1 C : -0.227702
2 C : 0.117489
3 C : 0.104609
4 C : -0.118762
5 C : -0.217805
6 O : 0.227282
7 C : 0.126766
8 C : -0.222036
9 O : 0.592176
10 H : -0.348588
11 H : -0.077786
12 H : -0.079496
13 H : -0.082149
14 H : -0.076698
15 H : -0.324866
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.049729 s : 3.049729
pz : 1.483285 p : 4.142982
px : 1.273047
py : 1.386649
dz2 : 0.018013 d : 0.179891
dxz : 0.044184
dyz : 0.001389
dx2y2 : 0.052130
dxy : 0.064175
f0 : 0.002017 f : 0.018617
f+1 : 0.001376
f-1 : 0.000839
f+2 : 0.003001
f-2 : 0.000329
f+3 : 0.004098
f-3 : 0.006958
g0 : 0.000044 g : 0.001215
g+1 : 0.000216
g-1 : 0.000060
g+2 : 0.000133
g-2 : 0.000106
g+3 : 0.000215
g-3 : 0.000025
g+4 : 0.000058
g-4 : 0.000358
1 C s : 2.585295 s : 2.585295
pz : 0.787708 p : 2.638859
px : 0.845917
py : 1.005234
dz2 : 0.073233 d : 0.874547
dxz : 0.179893
dyz : 0.097632
dx2y2 : 0.258625
dxy : 0.265163
f0 : 0.007768 f : 0.121187
f+1 : 0.010718
f-1 : 0.004836
f+2 : 0.022953
f-2 : 0.009536
f+3 : 0.020092
f-3 : 0.045284
g0 : 0.000332 g : 0.007815
g+1 : 0.001609
g-1 : 0.000393
g+2 : 0.001042
g-2 : 0.000649
g+3 : 0.000624
g-3 : 0.000073
g+4 : 0.001464
g-4 : 0.001629
2 C s : 2.597098 s : 2.597098
pz : 0.804639 p : 2.740696
px : 0.983993
py : 0.952064
dz2 : 0.041895 d : 0.491864
dxz : 0.084191
dyz : 0.036974
dx2y2 : 0.146464
dxy : 0.182340
f0 : 0.002964 f : 0.050300
f+1 : 0.003777
f-1 : 0.003425
f+2 : 0.006607
f-2 : 0.005760
f+3 : 0.009555
f-3 : 0.018214
g0 : 0.000099 g : 0.002552
g+1 : 0.000392
g-1 : 0.000225
g+2 : 0.000295
g-2 : 0.000370
g+3 : 0.000139
g-3 : 0.000047
g+4 : 0.000355
g-4 : 0.000630
3 C s : 2.595565 s : 2.595565
pz : 0.767113 p : 2.718406
px : 0.983939
py : 0.967354
dz2 : 0.041630 d : 0.526840
dxz : 0.087992
dyz : 0.050973
dx2y2 : 0.146760
dxy : 0.199486
f0 : 0.002745 f : 0.052043
f+1 : 0.003567
f-1 : 0.003422
f+2 : 0.009432
f-2 : 0.003626
f+3 : 0.009407
f-3 : 0.019843
g0 : 0.000092 g : 0.002537
g+1 : 0.000399
g-1 : 0.000257
g+2 : 0.000338
g-2 : 0.000329
g+3 : 0.000131
g-3 : 0.000021
g+4 : 0.000523
g-4 : 0.000447
4 C s : 2.598757 s : 2.598757
pz : 0.815577 p : 2.785647
px : 0.976974
py : 0.993096
dz2 : 0.058293 d : 0.664367
dxz : 0.067714
dyz : 0.111696
dx2y2 : 0.229419
dxy : 0.197245
f0 : 0.004586 f : 0.066799
f+1 : 0.004449
f-1 : 0.004096
f+2 : 0.004702
f-2 : 0.010272
f+3 : 0.011260
f-3 : 0.027435
g0 : 0.000119 g : 0.003192
g+1 : 0.000254
g-1 : 0.000443
g+2 : 0.000375
g-2 : 0.000383
g+3 : 0.000235
g-3 : 0.000054
g+4 : 0.000700
g-4 : 0.000628
5 C s : 2.637827 s : 2.637827
pz : 0.659257 p : 2.601718
px : 0.965120
py : 0.977341
dz2 : 0.064903 d : 0.851593
dxz : 0.100817
dyz : 0.079777
dx2y2 : 0.315148
dxy : 0.290948
f0 : 0.006391 f : 0.116363
f+1 : 0.005571
f-1 : 0.009479
f+2 : 0.011267
f-2 : 0.012267
f+3 : 0.021818
f-3 : 0.049568
g0 : 0.000415 g : 0.010306
g+1 : 0.000693
g-1 : 0.001354
g+2 : 0.001063
g-2 : 0.001106
g+3 : 0.000843
g-3 : 0.000078
g+4 : 0.002731
g-4 : 0.002023
6 O s : 3.294924 s : 3.294924
pz : 1.231879 p : 4.310377
px : 1.567707
py : 1.510792
dz2 : 0.014256 d : 0.149097
dxz : 0.007779
dyz : 0.020256
dx2y2 : 0.057710
dxy : 0.049096
f0 : 0.001224 f : 0.016719
f+1 : 0.000856
f-1 : 0.001434
f+2 : 0.000593
f-2 : 0.001767
f+3 : 0.003285
f-3 : 0.007560
g0 : 0.000061 g : 0.001600
g+1 : 0.000052
g-1 : 0.000141
g+2 : 0.000099
g-2 : 0.000128
g+3 : 0.000154
g-3 : 0.000014
g+4 : 0.000597
g-4 : 0.000354
7 C s : 2.590480 s : 2.590480
pz : 0.788670 p : 2.726900
px : 0.976397
py : 0.961833
dz2 : 0.043882 d : 0.501145
dxz : 0.094721
dyz : 0.037086
dx2y2 : 0.164650
dxy : 0.160806
f0 : 0.002989 f : 0.052103
f+1 : 0.004054
f-1 : 0.003319
f+2 : 0.007528
f-2 : 0.005998
f+3 : 0.009435
f-3 : 0.018781
g0 : 0.000099 g : 0.002606
g+1 : 0.000463
g-1 : 0.000210
g+2 : 0.000344
g-2 : 0.000311
g+3 : 0.000152
g-3 : 0.000035
g+4 : 0.000378
g-4 : 0.000614
8 C s : 2.583087 s : 2.583087
pz : 0.821950 p : 2.657794
px : 0.966097
py : 0.869747
dz2 : 0.071321 d : 0.854830
dxz : 0.141912
dyz : 0.127478
dx2y2 : 0.236478
dxy : 0.277642
f0 : 0.007776 f : 0.118919
f+1 : 0.007816
f-1 : 0.007792
f+2 : 0.008988
f-2 : 0.022451
f+3 : 0.020576
f-3 : 0.043521
g0 : 0.000341 g : 0.007406
g+1 : 0.000954
g-1 : 0.000923
g+2 : 0.000538
g-2 : 0.001094
g+3 : 0.000467
g-3 : 0.000226
g+4 : 0.001503
g-4 : 0.001360
9 O s : 3.040408 s : 3.040408
pz : 1.520227 p : 4.159805
px : 1.427050
py : 1.212527
dz2 : 0.019646 d : 0.188802
dxz : 0.022605
dyz : 0.026590
dx2y2 : 0.060220
dxy : 0.059741
f0 : 0.002098 f : 0.017634
f+1 : 0.000760
f-1 : 0.001511
f+2 : 0.000251
f-2 : 0.002951
f+3 : 0.004657
f-3 : 0.005406
g0 : 0.000050 g : 0.001176
g+1 : 0.000120
g-1 : 0.000149
g+2 : 0.000096
g-2 : 0.000143
g+3 : 0.000196
g-3 : 0.000057
g+4 : 0.000042
g-4 : 0.000324
10 H s : 0.659332 s : 0.659332
pz : 0.132370 p : 0.497259
px : 0.108151
py : 0.256738
dz2 : 0.015872 d : 0.181797
dxz : 0.008884
dyz : 0.053705
dx2y2 : 0.057004
dxy : 0.046333
f0 : 0.001403 f : 0.010201
f+1 : 0.000329
f-1 : 0.001146
f+2 : 0.001297
f-2 : 0.001128
f+3 : 0.001958
f-3 : 0.002941
11 H s : 0.790431 s : 0.790431
pz : 0.066199 p : 0.225936
px : 0.061250
py : 0.098486
dz2 : 0.004541 d : 0.059761
dxz : 0.004225
dyz : 0.015868
dx2y2 : 0.018926
dxy : 0.016202
f0 : 0.000211 f : 0.001659
f+1 : 0.000060
f-1 : 0.000140
f+2 : 0.000142
f-2 : 0.000239
f+3 : 0.000295
f-3 : 0.000571
12 H s : 0.789963 s : 0.789963
pz : 0.065101 p : 0.229121
px : 0.073344
py : 0.090676
dz2 : 0.004554 d : 0.058781
dxz : 0.006454
dyz : 0.012392
dx2y2 : 0.021247
dxy : 0.014134
f0 : 0.000196 f : 0.001631
f+1 : 0.000080
f-1 : 0.000121
f+2 : 0.000049
f-2 : 0.000308
f+3 : 0.000312
f-3 : 0.000566
13 H s : 0.820823 s : 0.820823
pz : 0.040099 p : 0.208356
px : 0.062503
py : 0.105754
dz2 : 0.004834 d : 0.051598
dxz : 0.003220
dyz : 0.010764
dx2y2 : 0.017038
dxy : 0.015742
f0 : 0.000131 f : 0.001372
f+1 : 0.000062
f-1 : 0.000134
f+2 : 0.000096
f-2 : 0.000158
f+3 : 0.000313
f-3 : 0.000478
14 H s : 0.779660 s : 0.779660
pz : 0.063674 p : 0.235353
px : 0.072593
py : 0.099086
dz2 : 0.004605 d : 0.060041
dxz : 0.004537
dyz : 0.015333
dx2y2 : 0.019653
dxy : 0.015913
f0 : 0.000205 f : 0.001644
f+1 : 0.000064
f-1 : 0.000138
f+2 : 0.000130
f-2 : 0.000245
f+3 : 0.000286
f-3 : 0.000577
15 H s : 0.670037 s : 0.670037
pz : 0.133234 p : 0.464089
px : 0.155555
py : 0.175301
dz2 : 0.014999 d : 0.180221
dxz : 0.015814
dyz : 0.049282
dx2y2 : 0.046774
dxy : 0.053353
f0 : 0.001494 f : 0.010519
f+1 : 0.000451
f-1 : 0.000992
f+2 : 0.000740
f-2 : 0.001833
f+3 : 0.002013
f-3 : 0.002996
*****************************
* 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 8.3513 8.0000 -0.3513 2.1536 2.1536 0.0000
1 C 5.8293 6.0000 0.1707 4.0435 4.0435 0.0000
2 C 6.1237 6.0000 -0.1237 3.9716 3.9716 -0.0000
3 C 6.0972 6.0000 -0.0972 4.0384 4.0384 -0.0000
4 C 5.9719 6.0000 0.0281 3.8511 3.8511 -0.0000
5 C 5.8269 6.0000 0.1731 4.0697 4.0697 0.0000
6 O 8.3652 8.0000 -0.3652 2.1043 2.1043 0.0000
7 C 6.0895 6.0000 -0.0895 3.9510 3.9510 -0.0000
8 C 5.8359 6.0000 0.1641 3.9534 3.9534 0.0000
9 O 8.3836 8.0000 -0.3836 2.1230 2.1230 -0.0000
10 H 0.7269 1.0000 0.2731 1.0191 1.0191 0.0000
11 H 0.8886 1.0000 0.1114 1.0286 1.0286 -0.0000
12 H 0.9018 1.0000 0.0982 1.0359 1.0359 -0.0000
13 H 0.9567 1.0000 0.0433 1.0214 1.0214 0.0000
14 H 0.9067 1.0000 0.0933 1.0384 1.0384 -0.0000
15 H 0.7449 1.0000 0.2551 1.0234 1.0234 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1066 B( 0-O , 10-H ) : 0.9379 B( 1-C , 2-C ) : 1.3712
B( 1-C , 8-C ) : 1.3413 B( 2-C , 3-C ) : 1.4331 B( 2-C , 11-H ) : 0.9837
B( 3-C , 4-C ) : 1.3689 B( 3-C , 12-H ) : 0.9839 B( 4-C , 5-C ) : 1.0534
B( 4-C , 7-C ) : 1.3155 B( 5-C , 6-O ) : 1.9253 B( 5-C , 13-H ) : 0.9631
B( 7-C , 8-C ) : 1.4451 B( 7-C , 14-H ) : 0.9973 B( 8-C , 9-O ) : 1.0286
B( 9-O , 15-H ) : 0.9641
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 51 sec
Total time .... 51.800 sec
Sum of individual times .... 49.854 sec ( 96.2%)
SCF preparation .... 0.556 sec ( 1.1%)
Fock matrix formation .... 44.161 sec ( 85.3%)
Startup .... 0.175 sec ( 0.4% of F)
Split-RI-J .... 36.519 sec ( 82.7% of F)
XC integration .... 8.653 sec ( 19.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.279 sec ( 14.8% of XC)
Density eval. .... 2.676 sec ( 30.9% of XC)
XC-Functional eval. .... 0.052 sec ( 0.6% of XC)
XC-Potential eval. .... 4.140 sec ( 47.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.602 sec ( 1.2%)
Total Energy calculation .... 0.243 sec ( 0.5%)
Population analysis .... 0.162 sec ( 0.3%)
Orbital Transformation .... 0.512 sec ( 1.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.801 sec ( 3.5%)
SOSCF solution .... 1.818 sec ( 3.5%)
Finished LeanSCF after 51.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 131.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 16
Number of basis functions ... 1108
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 ( 16 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0243, 0.2433, -0.0184)
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 ( 1.1 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 0.9 sec)
Property integrals calculated in 2.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 133.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -495.690233730713
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 16
Number of basis functions ... 1108
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 ... -0.024273 0.243349 -0.018381
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 48 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 ... 1108
Dimension of the CPSCF-problem ... 38592
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 = 3.9452e-17 ( 0.4 sec 12/ 12 done)
CP-SCF equations solved in 0.4 sec
Response densities calculated in 0.3 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1108
Dimension of the CPSCF-problem ... 38592
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 = 6.4724e-01 ( 5.1 sec 0/ 28 done)
ITERATION 1: ||err||_max = 6.1783e-02 ( 5.2 sec 0/ 28 done)
ITERATION 2: ||err||_max = 1.6902e-02 ( 5.2 sec 0/ 28 done)
ITERATION 3: ||err||_max = 2.5236e-03 ( 5.2 sec 2/ 28 done)
ITERATION 4: ||err||_max = 3.3546e-04 ( 4.9 sec 24/ 28 done)
ITERATION 5: ||err||_max = 4.6875e-05 ( 0.8 sec 28/ 28 done)
CP-SCF equations solved in 26.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 631.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 16
Number of basis functions ... 1108
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 ... -0.024273 0.243349 -0.018381
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, 9 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 : -495.6902337307133166 Eh
Basis : AO
X Y Z
Electronic contribution: -0.798542696 1.495235421 -0.118282499
Nuclear contribution : -0.285523503 -1.381544523 0.100868260
-----------------------------------------
Total Dipole Moment : -1.084066199 0.113690898 -0.017414239
-----------------------------------------
Magnitude (a.u.) : 1.090150631
Magnitude (Debye) : 2.770942694
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.093913 0.030409 0.022971
Rotational constants in MHz : 2815.437331 911.646520 688.657362
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.076230 0.173656 0.000111
x,y,z [Debye]: -2.735560 0.441399 0.000283
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 9
----
Number of nuclear pairs to calculate DSO terms: 9
Number of nuclear pairs to calculate PSO terms: 9
Number of nuclear pairs to calculate FC terms: 9
Number of nuclear pairs to calculate SD terms: 9
Number of nuclear pairs to calculate SD/FC terms: 9
-----------------------------------------------------------------------
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 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5719
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6434 -1.8348 0.1403
-4.1147 0.1591 -0.3522
0.3123 -0.3356 -4.0912
Paramagnetic contribution to J (Hz):
3.6292 1.5530 -0.1181
3.8077 0.0048 0.3261
-0.2882 0.3098 3.9433
Fermi-contact contribution to J (Hz):
-0.2146 0.0000 0.0000
0.0000 -0.2146 0.0000
0.0000 0.0000 -0.2146
Spin-dipolar contribution to J (Hz):
-0.0493 -0.0176 0.0010
0.1503 -0.0589 0.0054
-0.0115 0.0042 -0.0034
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1939 0.3270 -0.0298
0.3270 -0.2132 0.0501
-0.0298 0.0501 0.4071
Total spin-spin coupling tensor J (Hz):
-0.4721 0.0275 -0.0066
0.1703 -0.3228 0.0294
-0.0173 0.0284 0.0412
Diagonalized JT*J matrix:
J[10,11](DSO) -4.119 -2.385 -1.072 iso= -2.525
J[10,11](PSO) 3.969 2.324 1.285 iso= 2.526
J[10,11](FC) -0.215 -0.215 -0.215 iso= -0.215
J[10,11](SD) -0.003 -0.012 -0.096 iso= -0.037
J[10,11](SD/FC) 0.411 0.011 -0.423 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 0.043 -0.277 -0.520 iso= -0.251
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4740
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8388 -0.3326 0.0451
2.4106 -2.2733 0.0562
-0.1600 0.0345 -1.7807
Paramagnetic contribution to J (Hz):
-0.7266 0.3658 -0.0463
-2.2849 2.2840 -0.0596
0.1518 -0.0386 1.7337
Fermi-contact contribution to J (Hz):
-0.0238 0.0000 0.0000
0.0000 -0.0238 0.0000
0.0000 0.0000 -0.0238
Spin-dipolar contribution to J (Hz):
-0.0213 0.0083 -0.0010
-0.0211 0.0223 -0.0001
0.0011 0.0001 0.0227
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0748 0.1040 -0.0093
0.1040 -0.0610 0.0153
-0.0093 0.0153 0.1358
Total spin-spin coupling tensor J (Hz):
-0.0076 0.1455 -0.0115
0.2087 -0.0518 0.0118
-0.0163 0.0114 0.0878
Diagonalized JT*J matrix:
J[10,14](DSO) -1.777 -0.896 -0.543 iso= -1.072
J[10,14](PSO) 1.730 0.987 0.574 iso= 1.097
J[10,14](FC) -0.024 -0.024 -0.024 iso= -0.024
J[10,14](SD) 0.023 0.009 -0.008 iso= 0.008
J[10,14](SD/FC) 0.137 0.017 -0.153 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.089 0.093 -0.154 iso= 0.009
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0162
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3487 1.4087 -0.0876
6.2967 -1.3553 -0.1294
-0.4506 -0.1645 -3.7206
Paramagnetic contribution to J (Hz):
1.4974 -0.6154 0.0313
-5.7982 1.6407 0.0949
0.4162 0.1322 3.4941
Fermi-contact contribution to J (Hz):
-0.2896 0.0000 0.0000
0.0000 -0.2896 0.0000
0.0000 0.0000 -0.2896
Spin-dipolar contribution to J (Hz):
-0.0907 -0.1454 0.0101
-0.0692 -0.0768 0.0046
0.0047 0.0045 -0.0066
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1539 -0.6032 0.0393
-0.6032 -0.4513 0.0745
0.0393 0.0745 0.6052
Total spin-spin coupling tensor J (Hz):
-0.3855 0.0447 -0.0069
-0.1739 -0.5324 0.0446
0.0096 0.0468 0.0826
Diagonalized JT*J matrix:
J[10,15](DSO) -3.729 -4.475 1.779 iso= -2.142
J[10,15](PSO) 3.501 4.128 -0.996 iso= 2.211
J[10,15](FC) -0.290 -0.290 -0.290 iso= -0.290
J[10,15](SD) -0.006 -0.001 -0.167 iso= -0.058
J[10,15](SD/FC) 0.610 0.273 -0.883 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) 0.086 -0.364 -0.557 iso= -0.278
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5334
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6809 4.2660 -0.2808
-2.9924 -3.4171 0.1481
0.2631 0.2069 -1.1303
Paramagnetic contribution to J (Hz):
-2.7804 -4.3400 0.2971
3.3222 2.5482 -0.1118
-0.2771 -0.1739 0.7075
Fermi-contact contribution to J (Hz):
8.6810 0.0000 0.0000
0.0000 8.6810 0.0000
0.0000 0.0000 8.6810
Spin-dipolar contribution to J (Hz):
0.1473 0.2238 -0.0151
-0.2107 0.0934 -0.0142
0.0178 -0.0107 -0.0735
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2254 -0.0151 -0.0021
-0.0151 0.0408 0.0105
-0.0021 0.0105 0.1846
Total spin-spin coupling tensor J (Hz):
9.5033 0.1347 -0.0010
0.1040 7.9464 0.0326
0.0017 0.0327 8.3694
Diagonalized JT*J matrix:
J[11,12](DSO) -3.486 -1.117 3.737 iso= -0.289
J[11,12](PSO) 2.606 0.697 -2.827 iso= 0.158
J[11,12](FC) 8.681 8.681 8.681 iso= 8.681
J[11,12](SD) 0.094 -0.074 0.148 iso= 0.056
J[11,12](SD/FC) 0.041 0.185 -0.226 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 7.935 8.372 9.512 iso= 8.606
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7720
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5987 2.0055 -0.1364
-0.5158 -1.4681 0.0223
0.0524 0.0428 -1.1169
Paramagnetic contribution to J (Hz):
-0.4753 -1.9464 0.1333
0.5779 1.4449 -0.0234
-0.0557 -0.0440 1.0716
Fermi-contact contribution to J (Hz):
0.0363 0.0000 0.0000
0.0000 0.0363 0.0000
0.0000 0.0000 0.0363
Spin-dipolar contribution to J (Hz):
0.0027 0.0028 -0.0003
-0.0083 0.0094 0.0001
0.0005 0.0002 0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0523 -0.0029 -0.0006
-0.0029 -0.0006 0.0040
-0.0006 0.0040 0.0528
Total spin-spin coupling tensor J (Hz):
0.1101 0.0590 -0.0040
0.0509 0.0220 0.0029
-0.0034 0.0030 0.0552
Diagonalized JT*J matrix:
J[11,13](DSO) -1.642 -1.114 0.770 iso= -0.662
J[11,13](PSO) 1.601 1.069 -0.628 iso= 0.680
J[11,13](FC) 0.036 0.036 0.036 iso= 0.036
J[11,13](SD) 0.010 0.011 0.002 iso= 0.008
J[11,13](SD/FC) -0.009 0.053 -0.044 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) -0.005 0.055 0.136 iso= 0.062
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3942
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3648 4.8995 -0.3649
-1.2749 1.1000 0.0668
0.0970 0.1171 2.1260
Paramagnetic contribution to J (Hz):
-1.9544 -4.2960 0.3262
1.8501 -1.1835 -0.0844
-0.1336 -0.1344 -2.5058
Fermi-contact contribution to J (Hz):
0.0925 0.0000 0.0000
0.0000 0.0925 0.0000
0.0000 0.0000 0.0925
Spin-dipolar contribution to J (Hz):
0.1044 -0.1074 0.0094
0.1726 0.0727 -0.0068
-0.0117 -0.0093 -0.0377
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3131 0.5204 -0.0343
0.5204 -0.1397 0.0022
-0.0343 0.0022 -0.1734
Total spin-spin coupling tensor J (Hz):
0.9203 1.0166 -0.0636
1.2683 -0.0579 -0.0222
-0.0826 -0.0244 -0.4984
Diagonalized JT*J matrix:
J[12,13](DSO) 2.134 -0.080 3.536 iso= 1.864
J[12,13](PSO) -2.515 -0.369 -2.760 iso= -1.881
J[12,13](FC) 0.092 0.092 0.092 iso= 0.092
J[12,13](SD) -0.038 0.054 0.124 iso= 0.046
J[12,13](SD/FC) -0.173 -0.460 0.633 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) -0.500 -0.763 1.626 iso= 0.121
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6074 0.4360 -0.0393
-1.2180 1.1571 -0.3069
0.0848 -0.2942 -2.7836
Paramagnetic contribution to J (Hz):
3.4978 -0.4419 0.0394
1.1827 -1.0301 0.2918
-0.0825 0.2794 2.7145
Fermi-contact contribution to J (Hz):
1.9054 0.0000 0.0000
0.0000 1.9054 0.0000
0.0000 0.0000 1.9054
Spin-dipolar contribution to J (Hz):
-0.0023 0.0546 -0.0043
-0.0601 -0.0147 0.0016
0.0044 0.0025 0.0125
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0975 0.0341 -0.0035
0.0341 -0.3073 0.0393
-0.0035 0.0393 0.2100
Total spin-spin coupling tensor J (Hz):
1.8909 0.0828 -0.0077
-0.0613 1.7104 0.0258
0.0031 0.0270 2.0587
Diagonalized JT*J matrix:
J[12,14](DSO) 1.212 -3.639 -2.806 iso= -1.745
J[12,14](PSO) -1.082 3.528 2.736 iso= 1.727
J[12,14](FC) 1.905 1.905 1.905 iso= 1.905
J[12,14](SD) -0.014 -0.003 0.013 iso= -0.002
J[12,14](SD/FC) -0.313 0.100 0.213 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 1.708 1.891 2.061 iso= 1.887
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7909
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5268 -1.7113 0.1291
-3.1198 0.3013 -0.2516
0.2360 -0.2416 -2.7002
Paramagnetic contribution to J (Hz):
2.4511 1.5621 -0.1177
3.0386 -0.2255 0.2374
-0.2297 0.2268 2.5965
Fermi-contact contribution to J (Hz):
0.2888 0.0000 0.0000
0.0000 0.2888 0.0000
0.0000 0.0000 0.2888
Spin-dipolar contribution to J (Hz):
-0.0447 0.0547 -0.0044
0.0104 -0.0135 0.0004
-0.0011 0.0008 -0.0089
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1566 0.1630 -0.0158
0.1630 -0.1164 0.0307
-0.0158 0.0307 0.2731
Total spin-spin coupling tensor J (Hz):
0.0118 0.0685 -0.0088
0.0922 0.2347 0.0169
-0.0106 0.0167 0.4494
Diagonalized JT*J matrix:
J[13,14](DSO) -0.556 -1.649 -2.720 iso= -1.642
J[13,14](PSO) 0.576 1.630 2.615 iso= 1.607
J[13,14](FC) 0.289 0.289 0.289 iso= 0.289
J[13,14](SD) -0.062 0.004 -0.009 iso= -0.022
J[13,14](SD/FC) -0.261 -0.015 0.276 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -0.014 0.259 0.451 iso= 0.232
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4312
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2450 2.1608 -0.1567
-5.8768 0.6317 0.0924
0.4439 0.1569 2.4830
Paramagnetic contribution to J (Hz):
-2.5006 -2.6161 0.1998
5.4807 -1.1487 -0.0840
-0.4054 -0.1489 -2.8451
Fermi-contact contribution to J (Hz):
0.3844 0.0000 0.0000
0.0000 0.3844 0.0000
0.0000 0.0000 0.3844
Spin-dipolar contribution to J (Hz):
0.2294 -0.0224 0.0028
0.1144 0.2547 -0.0129
-0.0072 -0.0145 0.0697
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4331 -0.1637 0.0157
-0.1637 -0.3962 0.0261
0.0157 0.0261 -0.0370
Total spin-spin coupling tensor J (Hz):
1.7913 -0.6415 0.0615
-0.4453 -0.2740 0.0216
0.0470 0.0195 0.0550
Diagonalized JT*J matrix:
J[14,15](DSO) 2.491 -0.212 4.080 iso= 2.120
J[14,15](PSO) -2.853 -0.437 -3.205 iso= -2.165
J[14,15](FC) 0.384 0.384 0.384 iso= 0.384
J[14,15](SD) 0.069 0.280 0.205 iso= 0.185
J[14,15](SD/FC) -0.035 -0.417 0.452 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 0.056 -0.401 1.917 iso= 0.524
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 -0.251 0.000 0.000 0.009 -0.278
11 H -0.251 0.000 8.606 0.062 0.000 0.000
12 H 0.000 8.606 0.000 0.121 1.887 0.000
13 H 0.000 0.062 0.121 0.000 0.232 0.000
14 H 0.009 0.000 1.887 0.232 0.000 0.524
15 H -0.278 0.000 0.000 0.000 0.524 0.000
NMR spin-spin coupling calculation done in 1.3 sec
Maximum memory used throughout the entire PROP-calculation: 135.5 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 ... 91.856 sec (= 1.531 min)
Startup calculation ... 4.507 sec (= 0.075 min) 4.9 %
SCF iterations ... 53.663 sec (= 0.894 min) 58.4 %
Property integrals ... 2.882 sec (= 0.048 min) 3.1 %
SCF Response ... 28.582 sec (= 0.476 min) 31.1 %
Property calculations ... 2.223 sec (= 0.037 min) 2.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 589 msec
Reference in New Issue View Git Blame Copy Permalink