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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 11:42:03 2026
* Host name: algochem-pc1
* Process ID: 10046
* Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- 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!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****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 : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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 ... 918
Number of shells ... 266
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 ... 4109
# of shells in Aux-J ... 925
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4109
# of shells in Aux-JK ... 925
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4109
# of shells in Aux-C ... 925
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 266
=> 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 ... 35511
Shell pairs after pre-screening ... 27963
Total number of primitive shell pairs ... 89769
Primitive shell pairs kept ... 51876
la=0 lb=0: 2384 shell pairs
la=1 lb=0: 6220 shell pairs
la=1 lb=1: 4066 shell pairs
la=2 lb=0: 3176 shell pairs
la=2 lb=1: 4140 shell pairs
la=2 lb=2: 1090 shell pairs
la=3 lb=0: 1552 shell pairs
la=3 lb=1: 1998 shell pairs
la=3 lb=2: 1025 shell pairs
la=3 lb=3: 258 shell pairs
la=4 lb=0: 611 shell pairs
la=4 lb=1: 789 shell pairs
la=4 lb=2: 413 shell pairs
la=4 lb=3: 196 shell pairs
la=4 lb=4: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 918 fit in memory
:Max Core in MB = 4096.00
MB in use = 43.62
MB left = 4052.38
MB needed = 12.87
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774780298724 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.010e-06
Time for diagonalization ... 0.098 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.045 sec
Total time needed ... 0.148 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 2.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 80.3 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 .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 4109
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 72
Basis Dimension Dim .... 918
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 ( 0.1 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_nmr.en.tmp) ****
Finished Guess after 1.1 sec
Maximum memory used throughout the entire GUESS-calculation: 75.7 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 -496.0851260618343304 0.00e+00 1.49e-03 4.19e-02 2.66e-01 0.700 2.7
2 -496.2039041459415785 -1.19e-01 1.01e-03 2.63e-02 8.08e-02 0.700 2.7
***Turning on AO-DIIS***
3 -496.2411959756406077 -3.73e-02 6.17e-04 1.34e-02 2.42e-02 0.700 2.5
4 -496.2661900777994788 -2.50e-02 1.38e-03 2.80e-02 1.48e-02 0.000 2.4
5 -496.3233594803501774 -5.72e-02 2.14e-04 4.59e-03 6.99e-03 0.000 2.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -496.3239155192122780 -5.56e-04 1.16e-04 2.63e-03 2.16e-03 2.6
*** Restarting incremental Fock matrix formation ***
7 -496.3239613533205556 -4.58e-05 1.01e-04 2.73e-03 5.14e-04 2.5
8 -496.3239378186291333 2.35e-05 2.67e-05 5.34e-04 1.38e-03 2.1
9 -496.3239705416870038 -3.27e-05 2.33e-05 5.57e-04 1.06e-04 2.1
10 -496.3239699002410816 6.41e-07 4.10e-06 1.26e-04 1.82e-04 2.1
11 -496.3239710607713278 -1.16e-06 1.04e-05 2.88e-04 8.20e-05 2.0
12 -496.3239709764484360 8.43e-08 3.57e-06 8.83e-05 1.34e-04 2.0
13 -496.3239711400244687 -1.64e-07 5.15e-06 1.21e-04 2.22e-05 2.0
14 -496.3239710909430187 4.91e-08 2.51e-06 5.94e-05 3.46e-05 2.0
15 -496.3239712362430964 -1.45e-07 1.57e-06 2.95e-05 6.69e-06 1.9
16 -496.3239712735449984 -3.73e-08 1.10e-06 2.75e-05 1.09e-05 1.9
17 -496.3239712000394093 7.35e-08 1.94e-06 5.18e-05 2.95e-06 1.8
18 -496.3239712012430118 -1.20e-09 1.16e-06 3.04e-05 4.25e-06 1.8
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -496.32397126325191 Eh -13505.66187 eV
Components:
Nuclear Repulsion : 487.77478029872395 Eh 13273.02656 eV
Electronic Energy : -984.09875156197586 Eh -26778.68843 eV
One Electron Energy: -1642.38105617363931 Eh -44691.46061 eV
Two Electron Energy: 658.28230461166345 Eh 17912.77218 eV
Virial components:
Potential Energy : -990.49519257298084 Eh -26952.74444 eV
Kinetic Energy : 494.17122130972894 Eh 13447.08257 eV
Virial Ratio : 2.00435628353229
DFT components:
N(Alpha) : 36.000048535494 electrons
N(Beta) : 36.000048535494 electrons
N(Total) : 72.000097070987 electrons
E(X) : -63.636633911356 Eh
E(C) : -2.428009849348 Eh
E(XC) : -66.064643760704 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2036e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0428e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1581e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1570e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2461e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0121e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.948978 -515.6279
1 2.0000 -18.937735 -515.3220
2 2.0000 -18.872889 -513.5574
3 2.0000 -10.075079 -274.1568
4 2.0000 -10.073259 -274.1073
5 2.0000 -10.069550 -274.0064
6 2.0000 -10.015700 -272.5411
7 2.0000 -10.015224 -272.5281
8 2.0000 -10.011645 -272.4307
9 2.0000 -10.009404 -272.3697
10 2.0000 -1.036049 -28.1923
11 2.0000 -1.008306 -27.4374
12 2.0000 -0.965251 -26.2658
13 2.0000 -0.807344 -21.9689
14 2.0000 -0.713421 -19.4132
15 2.0000 -0.707156 -19.2427
16 2.0000 -0.615140 -16.7388
17 2.0000 -0.603195 -16.4138
18 2.0000 -0.534442 -14.5429
19 2.0000 -0.520708 -14.1692
20 2.0000 -0.515230 -14.0201
21 2.0000 -0.456989 -12.4353
22 2.0000 -0.426000 -11.5920
23 2.0000 -0.412691 -11.2299
24 2.0000 -0.410812 -11.1788
25 2.0000 -0.404058 -10.9950
26 2.0000 -0.383539 -10.4366
27 2.0000 -0.364610 -9.9216
28 2.0000 -0.360669 -9.8143
29 2.0000 -0.353116 -9.6088
30 2.0000 -0.350198 -9.5294
31 2.0000 -0.325242 -8.8503
32 2.0000 -0.305316 -8.3081
33 2.0000 -0.236685 -6.4405
34 2.0000 -0.216722 -5.8973
35 2.0000 -0.211949 -5.7674
36 0.0000 -0.091956 -2.5023
37 0.0000 -0.047538 -1.2936
38 0.0000 -0.033297 -0.9061
39 0.0000 0.000752 0.0205
40 0.0000 0.003651 0.0994
41 0.0000 0.004609 0.1254
42 0.0000 0.026057 0.7091
43 0.0000 0.035685 0.9710
44 0.0000 0.049387 1.3439
45 0.0000 0.051940 1.4134
46 0.0000 0.059960 1.6316
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.328959
1 C : 0.228396
2 C : -0.248601
3 C : -0.112346
4 C : -0.034402
5 C : 0.236823
6 O : -0.402593
7 C : -0.102555
8 C : 0.161720
9 O : -0.359930
10 H : 0.291784
11 H : 0.128826
12 H : 0.107519
13 H : 0.046772
14 H : 0.118695
15 H : 0.268851
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.720521 s : 3.720521
pz : 1.756203 p : 4.569162
px : 1.309933
py : 1.503026
dz2 : 0.004403 d : 0.035847
dxz : 0.009714
dyz : 0.001917
dx2y2 : 0.011390
dxy : 0.008423
f0 : 0.000433 f : 0.003144
f+1 : 0.000626
f-1 : 0.000312
f+2 : 0.000370
f-2 : 0.000033
f+3 : 0.000832
f-3 : 0.000539
g0 : 0.000021 g : 0.000285
g+1 : 0.000031
g-1 : 0.000005
g+2 : 0.000045
g-2 : 0.000010
g+3 : 0.000026
g-3 : 0.000001
g+4 : 0.000068
g-4 : 0.000077
1 C s : 3.153138 s : 3.153138
pz : 0.938270 p : 2.456812
px : 0.672885
py : 0.845658
dz2 : 0.007524 d : 0.146529
dxz : 0.048809
dyz : 0.024086
dx2y2 : 0.034284
dxy : 0.031826
f0 : 0.002240 f : 0.014114
f+1 : 0.000912
f-1 : 0.001021
f+2 : 0.002432
f-2 : 0.001013
f+3 : 0.001682
f-3 : 0.004815
g0 : 0.000032 g : 0.001011
g+1 : 0.000152
g-1 : 0.000044
g+2 : 0.000057
g-2 : 0.000065
g+3 : 0.000147
g-3 : 0.000010
g+4 : 0.000241
g-4 : 0.000263
2 C s : 3.219030 s : 3.219030
pz : 0.997024 p : 2.941362
px : 0.946810
py : 0.997528
dz2 : 0.005127 d : 0.078832
dxz : 0.021909
dyz : 0.009653
dx2y2 : 0.010000
dxy : 0.032143
f0 : 0.001302 f : 0.008781
f+1 : 0.000979
f-1 : 0.001088
f+2 : 0.000840
f-2 : 0.000704
f+3 : 0.001586
f-3 : 0.002283
g0 : 0.000022 g : 0.000596
g+1 : 0.000044
g-1 : 0.000030
g+2 : 0.000037
g-2 : 0.000043
g+3 : 0.000093
g-3 : 0.000009
g+4 : 0.000150
g-4 : 0.000168
3 C s : 3.214347 s : 3.214347
pz : 0.934533 p : 2.806492
px : 0.924094
py : 0.947866
dz2 : 0.005595 d : 0.081958
dxz : 0.022031
dyz : 0.013305
dx2y2 : 0.011369
dxy : 0.029658
f0 : 0.001201 f : 0.008965
f+1 : 0.000824
f-1 : 0.000978
f+2 : 0.001129
f-2 : 0.000505
f+3 : 0.001693
f-3 : 0.002635
g0 : 0.000022 g : 0.000584
g+1 : 0.000048
g-1 : 0.000033
g+2 : 0.000042
g-2 : 0.000034
g+3 : 0.000089
g-3 : 0.000007
g+4 : 0.000157
g-4 : 0.000153
4 C s : 3.293344 s : 3.293344
pz : 0.989718 p : 2.648893
px : 0.822252
py : 0.836923
dz2 : 0.004572 d : 0.080537
dxz : 0.016808
dyz : 0.029748
dx2y2 : 0.025177
dxy : 0.004232
f0 : 0.001732 f : 0.010941
f+1 : 0.000885
f-1 : 0.000872
f+2 : 0.000474
f-2 : 0.001211
f+3 : 0.002261
f-3 : 0.003506
g0 : 0.000025 g : 0.000687
g+1 : 0.000034
g-1 : 0.000051
g+2 : 0.000037
g-2 : 0.000045
g+3 : 0.000120
g-3 : 0.000012
g+4 : 0.000185
g-4 : 0.000178
5 C s : 3.158663 s : 3.158663
pz : 0.738661 p : 2.438979
px : 0.875039
py : 0.825279
dz2 : 0.009828 d : 0.154447
dxz : 0.025737
dyz : 0.021451
dx2y2 : 0.049529
dxy : 0.047902
f0 : 0.001016 f : 0.009978
f+1 : 0.000532
f-1 : 0.000596
f+2 : 0.001149
f-2 : 0.001375
f+3 : 0.001370
f-3 : 0.003941
g0 : 0.000027 g : 0.001110
g+1 : 0.000052
g-1 : 0.000101
g+2 : 0.000072
g-2 : 0.000072
g+3 : 0.000164
g-3 : 0.000007
g+4 : 0.000330
g-4 : 0.000284
6 O s : 3.774835 s : 3.774835
pz : 1.338473 p : 4.579098
px : 1.735139
py : 1.505486
dz2 : 0.005021 d : 0.044030
dxz : 0.004236
dyz : 0.011161
dx2y2 : 0.010265
dxy : 0.013347
f0 : 0.000334 f : 0.004248
f+1 : 0.000211
f-1 : 0.000529
f+2 : 0.000219
f-2 : 0.000608
f+3 : 0.001393
f-3 : 0.000954
g0 : 0.000026 g : 0.000382
g+1 : 0.000016
g-1 : 0.000048
g+2 : 0.000020
g-2 : 0.000044
g+3 : 0.000053
g-3 : 0.000001
g+4 : 0.000079
g-4 : 0.000095
7 C s : 3.243435 s : 3.243435
pz : 0.964820 p : 2.775826
px : 0.841570
py : 0.969437
dz2 : 0.006273 d : 0.073647
dxz : 0.021533
dyz : 0.010035
dx2y2 : 0.016625
dxy : 0.019181
f0 : 0.001286 f : 0.009056
f+1 : 0.000924
f-1 : 0.001021
f+2 : 0.000919
f-2 : 0.000788
f+3 : 0.001761
f-3 : 0.002357
g0 : 0.000023 g : 0.000591
g+1 : 0.000053
g-1 : 0.000029
g+2 : 0.000042
g-2 : 0.000034
g+3 : 0.000090
g-3 : 0.000010
g+4 : 0.000145
g-4 : 0.000166
8 C s : 3.209734 s : 3.209734
pz : 0.990605 p : 2.475462
px : 0.742113
py : 0.742743
dz2 : 0.008003 d : 0.137703
dxz : 0.031687
dyz : 0.029439
dx2y2 : 0.003865
dxy : 0.064709
f0 : 0.002266 f : 0.014391
f+1 : 0.001132
f-1 : 0.001019
f+2 : 0.000963
f-2 : 0.002322
f+3 : 0.002118
f-3 : 0.004570
g0 : 0.000037 g : 0.000990
g+1 : 0.000096
g-1 : 0.000095
g+2 : 0.000058
g-2 : 0.000064
g+3 : 0.000128
g-3 : 0.000027
g+4 : 0.000252
g-4 : 0.000232
9 O s : 3.712502 s : 3.712502
pz : 1.799758 p : 4.607590
px : 1.579218
py : 1.228614
dz2 : 0.003807 d : 0.036485
dxz : 0.005805
dyz : 0.005729
dx2y2 : 0.008197
dxy : 0.012947
f0 : 0.000430 f : 0.003085
f+1 : 0.000351
f-1 : 0.000595
f+2 : 0.000044
f-2 : 0.000375
f+3 : 0.000803
f-3 : 0.000487
g0 : 0.000019 g : 0.000268
g+1 : 0.000017
g-1 : 0.000014
g+2 : 0.000006
g-2 : 0.000045
g+3 : 0.000020
g-3 : 0.000007
g+4 : 0.000067
g-4 : 0.000073
10 H s : 0.607223 s : 0.607223
pz : 0.035941 p : 0.090463
px : 0.019043
py : 0.035479
dz2 : 0.000616 d : 0.010204
dxz : 0.000943
dyz : 0.003539
dx2y2 : 0.003159
dxy : 0.001947
f0 : 0.000032 f : 0.000326
f+1 : 0.000016
f-1 : 0.000066
f+2 : 0.000021
f-2 : 0.000026
f+3 : 0.000103
f-3 : 0.000061
11 H s : 0.820631 s : 0.820631
pz : 0.016449 p : 0.045418
px : 0.010759
py : 0.018210
dz2 : 0.000673 d : 0.005042
dxz : 0.000309
dyz : 0.001000
dx2y2 : 0.001590
dxy : 0.001469
f0 : 0.000001 f : 0.000083
f+1 : 0.000006
f-1 : 0.000027
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000053
f-3 : -0.000005
12 H s : 0.839284 s : 0.839284
pz : 0.017204 p : 0.047981
px : 0.015465
py : 0.015312
dz2 : 0.000660 d : 0.005134
dxz : 0.000433
dyz : 0.000862
dx2y2 : 0.001606
dxy : 0.001573
f0 : 0.000001 f : 0.000083
f+1 : 0.000011
f-1 : 0.000022
f+2 : 0.000000
f-2 : -0.000000
f+3 : 0.000050
f-3 : -0.000002
13 H s : 0.914686 s : 0.914686
pz : 0.009379 p : 0.034563
px : 0.011604
py : 0.013579
dz2 : 0.000414 d : 0.003917
dxz : 0.000344
dyz : 0.000871
dx2y2 : 0.000912
dxy : 0.001377
f0 : 0.000001 f : 0.000061
f+1 : 0.000006
f-1 : 0.000016
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000044
f-3 : -0.000007
14 H s : 0.824493 s : 0.824493
pz : 0.015510 p : 0.051358
px : 0.018077
py : 0.017770
dz2 : 0.000691 d : 0.005369
dxz : 0.000375
dyz : 0.000959
dx2y2 : 0.001718
dxy : 0.001624
f0 : 0.000001 f : 0.000085
f+1 : 0.000008
f-1 : 0.000026
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000054
f-3 : -0.000005
15 H s : 0.633612 s : 0.633612
pz : 0.038787 p : 0.086614
px : 0.027664
py : 0.020164
dz2 : 0.000598 d : 0.010580
dxz : 0.001165
dyz : 0.003863
dx2y2 : 0.002266
dxy : 0.002687
f0 : 0.000034 f : 0.000343
f+1 : 0.000019
f-1 : 0.000066
f+2 : 0.000017
f-2 : 0.000035
f+3 : 0.000118
f-3 : 0.000054
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.606247
1 C : -0.233882
2 C : 0.103638
3 C : 0.092503
4 C : -0.121377
5 C : -0.241347
6 O : 0.248454
7 C : 0.112129
8 C : -0.228863
9 O : 0.590619
10 H : -0.339443
11 H : -0.067024
12 H : -0.067498
13 H : -0.072740
14 H : -0.066056
15 H : -0.315361
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.009351 s : 3.009351
pz : 1.484323 p : 4.170274
px : 1.281253
py : 1.404698
dz2 : 0.020221 d : 0.191594
dxz : 0.043882
dyz : 0.001588
dx2y2 : 0.058854
dxy : 0.067049
f0 : 0.002070 f : 0.021108
f+1 : 0.001715
f-1 : 0.001274
f+2 : 0.003009
f-2 : 0.000358
f+3 : 0.005228
f-3 : 0.007455
g0 : 0.000075 g : 0.001424
g+1 : 0.000217
g-1 : 0.000068
g+2 : 0.000196
g-2 : 0.000145
g+3 : 0.000223
g-3 : 0.000027
g+4 : 0.000074
g-4 : 0.000399
1 C s : 2.542411 s : 2.542411
pz : 0.786762 p : 2.655940
px : 0.853392
py : 1.015786
dz2 : 0.077113 d : 0.900511
dxz : 0.181190
dyz : 0.098118
dx2y2 : 0.268494
dxy : 0.275597
f0 : 0.007930 f : 0.126850
f+1 : 0.011720
f-1 : 0.005641
f+2 : 0.023256
f-2 : 0.009652
f+3 : 0.022978
f-3 : 0.045671
g0 : 0.000357 g : 0.008171
g+1 : 0.001648
g-1 : 0.000402
g+2 : 0.001078
g-2 : 0.000694
g+3 : 0.000653
g-3 : 0.000075
g+4 : 0.001548
g-4 : 0.001715
2 C s : 2.550133 s : 2.550133
pz : 0.804462 p : 2.770710
px : 0.995933
py : 0.970315
dz2 : 0.045283 d : 0.516970
dxz : 0.084506
dyz : 0.037530
dx2y2 : 0.156306
dxy : 0.193345
f0 : 0.002946 f : 0.055579
f+1 : 0.004767
f-1 : 0.004558
f+2 : 0.006657
f-2 : 0.005851
f+3 : 0.012574
f-3 : 0.018226
g0 : 0.000137 g : 0.002969
g+1 : 0.000401
g-1 : 0.000244
g+2 : 0.000366
g-2 : 0.000465
g+3 : 0.000149
g-3 : 0.000048
g+4 : 0.000412
g-4 : 0.000747
3 C s : 2.548489 s : 2.548489
pz : 0.765622 p : 2.747009
px : 0.997147
py : 0.984239
dz2 : 0.045031 d : 0.551775
dxz : 0.088617
dyz : 0.051569
dx2y2 : 0.155400
dxy : 0.211158
f0 : 0.002753 f : 0.057286
f+1 : 0.004567
f-1 : 0.004495
f+2 : 0.009511
f-2 : 0.003753
f+3 : 0.012469
f-3 : 0.019739
g0 : 0.000130 g : 0.002939
g+1 : 0.000413
g-1 : 0.000274
g+2 : 0.000389
g-2 : 0.000442
g+3 : 0.000142
g-3 : 0.000021
g+4 : 0.000621
g-4 : 0.000507
4 C s : 2.554571 s : 2.554571
pz : 0.817501 p : 2.807546
px : 0.987688
py : 1.002357
dz2 : 0.061595 d : 0.685279
dxz : 0.067662
dyz : 0.111953
dx2y2 : 0.238363
dxy : 0.205707
f0 : 0.004590 f : 0.070596
f+1 : 0.005109
f-1 : 0.004893
f+2 : 0.004722
f-2 : 0.010340
f+3 : 0.013667
f-3 : 0.027275
g0 : 0.000139 g : 0.003386
g+1 : 0.000259
g-1 : 0.000451
g+2 : 0.000396
g-2 : 0.000413
g+3 : 0.000249
g-3 : 0.000056
g+4 : 0.000746
g-4 : 0.000678
5 C s : 2.590010 s : 2.590010
pz : 0.657052 p : 2.630625
px : 0.978005
py : 0.995567
dz2 : 0.069224 d : 0.885682
dxz : 0.101382
dyz : 0.081393
dx2y2 : 0.327011
dxy : 0.306672
f0 : 0.006445 f : 0.124053
f+1 : 0.006460
f-1 : 0.011205
f+2 : 0.011364
f-2 : 0.012572
f+3 : 0.025701
f-3 : 0.050306
g0 : 0.000469 g : 0.010978
g+1 : 0.000700
g-1 : 0.001388
g+2 : 0.001157
g-2 : 0.001295
g+3 : 0.000856
g-3 : 0.000079
g+4 : 0.002799
g-4 : 0.002235
6 O s : 3.254689 s : 3.254689
pz : 1.229547 p : 4.321924
px : 1.571953
py : 1.520424
dz2 : 0.015618 d : 0.154585
dxz : 0.007670
dyz : 0.020062
dx2y2 : 0.058739
dxy : 0.052497
f0 : 0.001214 f : 0.018538
f+1 : 0.001015
f-1 : 0.001993
f+2 : 0.000583
f-2 : 0.001742
f+3 : 0.004582
f-3 : 0.007409
g0 : 0.000091 g : 0.001810
g+1 : 0.000053
g-1 : 0.000146
g+2 : 0.000114
g-2 : 0.000177
g+3 : 0.000160
g-3 : 0.000014
g+4 : 0.000613
g-4 : 0.000442
7 C s : 2.544087 s : 2.544087
pz : 0.786673 p : 2.756692
px : 0.989738
py : 0.980280
dz2 : 0.047359 d : 0.526497
dxz : 0.095508
dyz : 0.037698
dx2y2 : 0.174649
dxy : 0.171282
f0 : 0.002986 f : 0.057559
f+1 : 0.005148
f-1 : 0.004416
f+2 : 0.007616
f-2 : 0.006100
f+3 : 0.012598
f-3 : 0.018695
g0 : 0.000138 g : 0.003037
g+1 : 0.000477
g-1 : 0.000229
g+2 : 0.000424
g-2 : 0.000400
g+3 : 0.000162
g-3 : 0.000036
g+4 : 0.000446
g-4 : 0.000726
8 C s : 2.540554 s : 2.540554
pz : 0.822668 p : 2.676128
px : 0.976178
py : 0.877283
dz2 : 0.075163 d : 0.879959
dxz : 0.142634
dyz : 0.128058
dx2y2 : 0.246311
dxy : 0.287792
f0 : 0.007923 f : 0.124476
f+1 : 0.008854
f-1 : 0.008575
f+2 : 0.009018
f-2 : 0.022767
f+3 : 0.023222
f-3 : 0.044116
g0 : 0.000366 g : 0.007746
g+1 : 0.000978
g-1 : 0.000947
g+2 : 0.000583
g-2 : 0.001131
g+3 : 0.000488
g-3 : 0.000235
g+4 : 0.001616
g-4 : 0.001403
9 O s : 3.000693 s : 3.000693
pz : 1.520644 p : 4.186691
px : 1.433706
py : 1.232341
dz2 : 0.021886 d : 0.200713
dxz : 0.022611
dyz : 0.026612
dx2y2 : 0.062006
dxy : 0.067598
f0 : 0.002165 f : 0.019893
f+1 : 0.000928
f-1 : 0.002077
f+2 : 0.000267
f-2 : 0.002962
f+3 : 0.005952
f-3 : 0.005540
g0 : 0.000081 g : 0.001391
g+1 : 0.000123
g-1 : 0.000156
g+2 : 0.000120
g-2 : 0.000221
g+3 : 0.000205
g-3 : 0.000057
g+4 : 0.000060
g-4 : 0.000367
10 H s : 0.633254 s : 0.633254
pz : 0.131911 p : 0.505969
px : 0.109452
py : 0.264607
dz2 : 0.017470 d : 0.189773
dxz : 0.009008
dyz : 0.054618
dx2y2 : 0.060537
dxy : 0.048141
f0 : 0.001405 f : 0.010446
f+1 : 0.000335
f-1 : 0.001226
f+2 : 0.001304
f-2 : 0.001126
f+3 : 0.002063
f-3 : 0.002986
11 H s : 0.771142 s : 0.771142
pz : 0.065416 p : 0.230320
px : 0.061864
py : 0.103039
dz2 : 0.005656 d : 0.063845
dxz : 0.004202
dyz : 0.015782
dx2y2 : 0.019904
dxy : 0.018300
f0 : 0.000203 f : 0.001717
f+1 : 0.000068
f-1 : 0.000174
f+2 : 0.000137
f-2 : 0.000231
f+3 : 0.000364
f-3 : 0.000540
12 H s : 0.770105 s : 0.770105
pz : 0.064197 p : 0.232927
px : 0.074423
py : 0.094308
dz2 : 0.005663 d : 0.062778
dxz : 0.006411
dyz : 0.012313
dx2y2 : 0.021262
dxy : 0.017130
f0 : 0.000189 f : 0.001689
f+1 : 0.000093
f-1 : 0.000149
f+2 : 0.000047
f-2 : 0.000297
f+3 : 0.000374
f-3 : 0.000541
13 H s : 0.804495 s : 0.804495
pz : 0.039513 p : 0.211875
px : 0.063312
py : 0.109050
dz2 : 0.005734 d : 0.054951
dxz : 0.003183
dyz : 0.010674
dx2y2 : 0.017544
dxy : 0.017816
f0 : 0.000124 f : 0.001418
f+1 : 0.000069
f-1 : 0.000157
f+2 : 0.000093
f-2 : 0.000151
f+3 : 0.000373
f-3 : 0.000451
14 H s : 0.761190 s : 0.761190
pz : 0.062710 p : 0.239191
px : 0.073066
py : 0.103415
dz2 : 0.005716 d : 0.063974
dxz : 0.004504
dyz : 0.015211
dx2y2 : 0.020594
dxy : 0.017949
f0 : 0.000197 f : 0.001702
f+1 : 0.000071
f-1 : 0.000172
f+2 : 0.000125
f-2 : 0.000235
f+3 : 0.000355
f-3 : 0.000546
15 H s : 0.643387 s : 0.643387
pz : 0.133062 p : 0.472833
px : 0.158499
py : 0.181272
dz2 : 0.016612 d : 0.188360
dxz : 0.016086
dyz : 0.050022
dx2y2 : 0.047964
dxy : 0.057675
f0 : 0.001495 f : 0.010781
f+1 : 0.000477
f-1 : 0.001061
f+2 : 0.000737
f-2 : 0.001841
f+3 : 0.002190
f-3 : 0.002980
*****************************
* 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 8.3290 8.0000 -0.3290 2.1615 2.1615 -0.0000
1 C 5.7716 6.0000 0.2284 3.8873 3.8873 0.0000
2 C 6.2486 6.0000 -0.2486 3.9400 3.9400 -0.0000
3 C 6.1123 6.0000 -0.1123 3.9197 3.9197 -0.0000
4 C 6.0344 6.0000 -0.0344 3.6580 3.6580 0.0000
5 C 5.7632 6.0000 0.2368 3.9973 3.9973 -0.0000
6 O 8.4026 8.0000 -0.4026 2.1036 2.1036 -0.0000
7 C 6.1026 6.0000 -0.1026 3.7924 3.7924 -0.0000
8 C 5.8383 6.0000 0.1617 3.7941 3.7941 -0.0000
9 O 8.3599 8.0000 -0.3599 2.1439 2.1439 0.0000
10 H 0.7082 1.0000 0.2918 0.9986 0.9986 -0.0000
11 H 0.8712 1.0000 0.1288 1.0290 1.0290 -0.0000
12 H 0.8925 1.0000 0.1075 1.0349 1.0349 -0.0000
13 H 0.9532 1.0000 0.0468 1.0015 1.0015 0.0000
14 H 0.8813 1.0000 0.1187 1.0219 1.0219 -0.0000
15 H 0.7311 1.0000 0.2689 1.0029 1.0029 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1258 B( 0-O , 10-H ) : 0.9252 B( 1-C , 2-C ) : 1.3279
B( 1-C , 8-C ) : 1.3072 B( 2-C , 3-C ) : 1.4242 B( 2-C , 11-H ) : 1.0213
B( 3-C , 4-C ) : 1.3012 B( 3-C , 12-H ) : 1.0187 B( 4-C , 5-C ) : 1.0045
B( 4-C , 7-C ) : 1.2703 B( 5-C , 6-O ) : 1.9505 B( 5-C , 13-H ) : 0.9832
B( 7-C , 8-C ) : 1.4045 B( 7-C , 14-H ) : 1.0188 B( 8-C , 9-O ) : 1.0513
B( 9-O , 15-H ) : 0.9549
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 42 sec
Total time .... 42.089 sec
Sum of individual times .... 40.522 sec ( 96.3%)
SCF preparation .... 0.501 sec ( 1.2%)
Fock matrix formation .... 35.323 sec ( 83.9%)
Startup .... 0.094 sec ( 0.3% of F)
Split-RI-J .... 23.144 sec ( 65.5% of F)
XC integration .... 13.180 sec ( 37.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.136 sec ( 8.6% of XC)
Density eval. .... 4.779 sec ( 36.3% of XC)
XC-Functional eval. .... 0.104 sec ( 0.8% of XC)
XC-Potential eval. .... 6.651 sec ( 50.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.388 sec ( 0.9%)
Total Energy calculation .... 0.155 sec ( 0.4%)
Population analysis .... 0.147 sec ( 0.3%)
Orbital Transformation .... 0.429 sec ( 1.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.711 sec ( 4.1%)
SOSCF solution .... 1.868 sec ( 4.4%)
Finished LeanSCF after 42.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 94.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 16
Number of basis functions ... 918
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 ... YES
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 ... NO ( 0 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... NO ( 0 nuclei)
Geometric perturbations ... NO ( 16 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
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 ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.2 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 9.9 sec)
DFT XC-terms ... done ( 16.0 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 36 NV= 882
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.1 sec)
Recalculating density on grid ... done ( 0.4 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 3.0 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 30.1 sec)
Property integrals calculated in 30.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 201.4 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -496.323971263252
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 16
Number of basis functions ... 918
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... YES
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 ... NO ( 0 perturbations)
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 3
Total number of triplet perturbations ... 0
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 918
Dimension of the CPSCF-problem ... 31752
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 1.2416e-01 ( 0.9 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.7848e-03 ( 0.8 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.9889e-05 ( 0.9 sec 3/ 3 done)
CP-SCF equations solved in 2.6 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 117.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 16
Number of basis functions ... 918
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 ... YES ( 16 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 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 : -496.3239712632519058 Eh
Basis : AO
X Y Z
Electronic contribution: -0.768864353 1.471838753 -0.116293643
Nuclear contribution : -0.285523503 -1.381544523 0.100868260
-----------------------------------------
Total Dipole Moment : -1.054387856 0.090294230 -0.015425384
-----------------------------------------
Magnitude (a.u.) : 1.058359457
Magnitude (Debye) : 2.690135952
--------------------
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.] : -1.047877 0.148592 0.000101
x,y,z [Debye]: -2.663490 0.377691 0.000256
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.0 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
408.008 -2.591 0.450
-13.238 392.549 -1.271
1.259 -1.149 377.091
Paramagnetic contribution to the shielding tensor (ppm):
-234.568 29.706 -3.432
23.285 -261.488 13.296
-3.056 13.338 -87.454
Total shielding tensor (ppm):
173.440 27.115 -2.983
10.047 131.061 12.025
-1.797 12.189 289.637
Diagonalized sT*s matrix:
sDSO 400.338 400.315 376.995 iso= 392.549
sPSO -277.115 -219.963 -86.431 iso= -194.503
--------------- --------------- ---------------
Total 123.223 180.351 290.564 iso= 198.046
Orientation:
X -0.3751070 0.9269417 -0.0085950
Y 0.9241425 0.3746672 0.0747335
Z -0.0724938 -0.0200900 0.9971665
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.238 -0.666 0.255
-1.992 258.049 -1.551
0.310 -1.609 237.783
Paramagnetic contribution to the shielding tensor (ppm):
-302.950 -11.763 -0.558
-2.222 -260.931 9.923
-1.217 9.917 -129.232
Total shielding tensor (ppm):
-40.713 -12.429 -0.302
-4.214 -2.882 8.372
-0.907 8.308 108.551
Diagonalized sT*s matrix:
sDSO 259.290 261.120 237.660 iso= 252.690
sPSO -261.390 -303.246 -128.478 iso= -231.038
--------------- --------------- ---------------
Total -2.099 -42.126 109.182 iso= 21.652
Orientation:
X -0.2962640 0.9550719 -0.0080856
Y 0.9522447 0.2960206 0.0748454
Z -0.0738762 -0.0144745 0.9971624
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.368 -4.705 0.591
-4.772 262.736 -1.668
0.630 -1.678 241.136
Paramagnetic contribution to the shielding tensor (ppm):
-237.497 -22.454 0.446
-19.813 -266.348 13.548
0.198 13.520 -84.568
Total shielding tensor (ppm):
32.871 -27.159 1.037
-24.585 -3.612 11.880
0.828 11.842 156.568
Diagonalized sT*s matrix:
sDSO 260.600 272.635 241.005 iso= 258.080
sPSO -278.187 -226.671 -83.556 iso= -196.138
--------------- --------------- ---------------
Total -17.586 45.964 157.450 iso= 61.942
Orientation:
X 0.4952710 0.8687007 -0.0081045
Y 0.8666042 -0.4933791 0.0746606
Z -0.0608592 0.0440006 0.9971761
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.286 4.848 -0.155
4.205 261.057 -1.445
-0.085 -1.448 241.461
Paramagnetic contribution to the shielding tensor (ppm):
-269.600 39.598 -4.526
20.854 -282.833 15.599
-3.155 15.767 -78.391
Total shielding tensor (ppm):
-2.314 44.446 -4.681
25.060 -21.776 14.154
-3.240 14.319 163.070
Diagonalized sT*s matrix:
sDSO 269.360 259.091 241.353 iso= 256.601
sPSO -253.115 -300.526 -77.183 iso= -210.275
--------------- --------------- ---------------
Total 16.245 -41.436 164.170 iso= 46.327
Orientation:
X 0.9511128 -0.3087361 -0.0081481
Y 0.3084600 0.9482861 0.0748723
Z -0.0153890 -0.0737253 0.9971598
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
264.377 0.255 0.166
1.828 262.231 -1.502
-0.024 -1.502 242.157
Paramagnetic contribution to the shielding tensor (ppm):
-290.262 -8.033 -1.066
-3.818 -253.933 12.375
-1.259 12.382 -89.363
Total shielding tensor (ppm):
-25.886 -7.777 -0.901
-1.990 8.298 10.874
-1.283 10.880 152.794
Diagonalized sT*s matrix:
sDSO 261.941 264.779 242.044 iso= 256.255
sPSO -254.586 -290.548 -88.424 iso= -211.186
--------------- --------------- ---------------
Total 7.355 -25.768 153.620 iso= 45.069
Orientation:
X -0.2880964 0.9575689 -0.0078925
Y 0.9547248 0.2878596 0.0750833
Z -0.0741693 -0.0140961 0.9971460
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.614 10.088 -0.347
7.578 256.094 -3.259
-0.140 -3.292 211.643
Paramagnetic contribution to the shielding tensor (ppm):
-321.818 27.877 -3.647
36.482 -300.919 12.382
-4.334 12.311 -139.642
Total shielding tensor (ppm):
-62.204 37.965 -3.994
44.061 -44.826 9.123
-4.473 9.019 72.002
Diagonalized sT*s matrix:
sDSO 266.097 211.400 249.854 iso= 242.451
sPSO -277.983 -138.689 -345.708 iso= -254.127
--------------- --------------- ---------------
Total -11.886 72.711 -95.853 iso= -11.676
Orientation:
X -0.6108437 -0.0092831 0.7916967
Y -0.7899985 0.0736421 -0.6086700
Z 0.0526519 0.9972415 0.0523174
--------------
Nucleus 6O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
407.717 8.644 -0.444
13.466 414.811 -2.169
-0.872 -2.214 384.361
Paramagnetic contribution to the shielding tensor (ppm):
-911.279 -252.265 11.152
-188.827 -1084.479 77.423
6.279 76.537 -27.576
Total shielding tensor (ppm):
-503.562 -243.621 10.708
-175.361 -669.669 75.253
5.407 74.323 356.786
Diagonalized sT*s matrix:
sDSO 384.203 399.789 422.896 iso= 402.296
sPSO -21.938 -763.144 -1238.253 iso= -674.445
--------------- --------------- ---------------
Total 362.266 -363.355 -815.356 iso= -272.148
Orientation:
X -0.0072468 0.8460674 -0.5330267
Y 0.0736899 -0.5311395 -0.8440738
Z 0.9972549 0.0453955 0.0584975
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.357 -5.290 0.602
-1.699 256.408 -0.932
0.348 -0.906 244.307
Paramagnetic contribution to the shielding tensor (ppm):
-222.729 -10.628 -0.324
-9.716 -264.596 13.583
-0.406 13.529 -83.867
Total shielding tensor (ppm):
47.628 -15.918 0.278
-11.416 -8.188 12.651
-0.058 12.622 160.441
Diagonalized sT*s matrix:
sDSO 255.671 271.165 244.236 iso= 257.024
sPSO -267.693 -220.652 -82.847 iso= -190.397
--------------- --------------- ---------------
Total -12.022 50.513 161.390 iso= 66.627
Orientation:
X 0.2786473 0.9603599 -0.0080357
Y 0.9578552 -0.2772932 0.0749796
Z -0.0697791 0.0285899 0.9971527
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
264.560 -3.085 0.423
-4.872 260.691 -1.542
0.556 -1.519 240.969
Paramagnetic contribution to the shielding tensor (ppm):
-254.651 28.790 -3.171
13.863 -286.848 11.715
-2.115 11.869 -133.476
Total shielding tensor (ppm):
9.908 25.704 -2.748
8.991 -26.157 10.173
-1.559 10.351 107.492
Diagonalized sT*s matrix:
sDSO 264.634 260.735 240.849 iso= 255.406
sPSO -255.057 -287.352 -132.566 iso= -224.992
--------------- --------------- ---------------
Total 9.577 -26.617 108.283 iso= 30.414
Orientation:
X 0.9999182 0.0091842 -0.0089041
Y -0.0084880 0.9971243 0.0753062
Z 0.0095701 -0.0752244 0.9971207
--------------
Nucleus 9O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
388.074 2.668 -0.172
-7.591 412.566 -2.077
0.659 -1.974 385.845
Paramagnetic contribution to the shielding tensor (ppm):
-195.077 -30.475 1.814
-21.607 -188.948 3.467
1.162 3.445 -140.459
Total shielding tensor (ppm):
192.998 -27.808 1.642
-29.198 223.619 1.391
1.822 1.471 245.386
Diagonalized sT*s matrix:
sDSO 392.439 408.355 385.692 iso= 395.495
sPSO -216.556 -167.716 -140.211 iso= -174.828
--------------- --------------- ---------------
Total 175.883 240.639 245.481 iso= 220.667
Orientation:
X -0.8568682 0.5154642 0.0085690
Y -0.5145309 -0.8540433 -0.0766022
Z 0.0321673 0.0700470 -0.9970249
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.509 -6.437 0.600
-5.964 38.831 -1.724
0.583 -1.723 16.503
Paramagnetic contribution to the shielding tensor (ppm):
-4.357 4.254 -0.340
4.725 -6.673 0.431
-0.403 0.425 -1.402
Total shielding tensor (ppm):
27.152 -2.183 0.260
-1.239 32.158 -1.293
0.180 -1.298 15.101
Diagonalized sT*s matrix:
sDSO 16.369 28.713 41.760 iso= 28.947
sPSO -1.367 -2.087 -8.977 iso= -4.144
--------------- --------------- ---------------
Total 15.002 26.626 32.782 iso= 24.804
Orientation:
X -0.0076767 -0.9585075 0.2849638
Y 0.0745606 -0.2847276 -0.9557044
Z 0.9971869 0.0139104 0.0736526
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.731 5.301 -0.317
6.084 40.045 -1.381
-0.370 -1.397 21.095
Paramagnetic contribution to the shielding tensor (ppm):
-4.206 -7.024 0.491
-7.240 -14.936 1.061
0.502 1.074 -0.074
Total shielding tensor (ppm):
26.524 -1.724 0.174
-1.156 25.109 -0.319
0.133 -0.323 21.021
Diagonalized sT*s matrix:
sDSO 20.993 42.597 28.280 iso= 30.623
sPSO 0.003 -18.373 -0.845 iso= -6.405
--------------- --------------- ---------------
Total 20.996 24.224 27.435 iso= 24.218
Orientation:
X -0.0080991 0.5370535 -0.8435093
Y 0.0750194 0.8414861 0.5350451
Z 0.9971492 -0.0589462 -0.0471047
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.372 -6.066 0.524
-7.399 37.495 -1.019
0.628 -1.008 24.783
Paramagnetic contribution to the shielding tensor (ppm):
-7.540 7.698 -0.610
8.132 -13.007 0.802
-0.648 0.799 -3.251
Total shielding tensor (ppm):
25.832 1.633 -0.087
0.732 24.488 -0.217
-0.021 -0.208 21.532
Diagonalized sT*s matrix:
sDSO 24.702 42.419 28.528 iso= 31.883
sPSO -3.185 -18.609 -2.004 iso= -7.933
--------------- --------------- ---------------
Total 21.517 23.811 26.524 iso= 23.950
Orientation:
X -0.0080584 -0.5127723 -0.8584868
Y 0.0745697 0.8558161 -0.5118771
Z 0.9971832 -0.0681420 0.0313408
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.208 -5.498 0.572
-6.044 35.124 -1.814
0.623 -1.821 11.542
Paramagnetic contribution to the shielding tensor (ppm):
-7.748 7.195 -0.659
4.522 -13.517 1.580
-0.475 1.611 7.133
Total shielding tensor (ppm):
23.460 1.696 -0.086
-1.522 21.606 -0.234
0.148 -0.210 18.676
Diagonalized sT*s matrix:
sDSO 11.402 36.179 30.293 iso= 25.958
sPSO 7.257 -14.558 -6.831 iso= -4.711
--------------- --------------- ---------------
Total 18.659 21.622 23.462 iso= 21.247
Orientation:
X -0.0078250 -0.0816143 -0.9966333
Y 0.0753590 0.9937814 -0.0819724
Z 0.9971258 -0.0757467 -0.0016260
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.523 3.715 -0.306
3.909 37.170 -0.121
-0.308 -0.122 35.267
Paramagnetic contribution to the shielding tensor (ppm):
-4.929 -3.949 0.385
-5.000 -13.732 -0.136
0.451 -0.126 -15.105
Total shielding tensor (ppm):
27.594 -0.235 0.079
-1.092 23.439 -0.256
0.143 -0.248 20.161
Diagonalized sT*s matrix:
sDSO 35.260 38.193 31.507 iso= 34.987
sPSO -15.118 -14.840 -3.808 iso= -11.255
--------------- --------------- ---------------
Total 20.142 23.353 27.700 iso= 23.731
Orientation:
X -0.0082391 0.1475699 -0.9890173
Y 0.0746356 0.9863829 0.1465550
Z 0.9971768 -0.0726084 -0.0191408
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.571 5.353 -0.362
5.112 43.413 -1.432
-0.345 -1.424 23.720
Paramagnetic contribution to the shielding tensor (ppm):
-1.300 -3.030 0.253
-0.377 -8.544 0.273
0.052 0.251 -4.828
Total shielding tensor (ppm):
26.271 2.322 -0.109
4.735 34.868 -1.159
-0.292 -1.172 18.892
Diagonalized sT*s matrix:
sDSO 23.617 26.096 44.991 iso= 31.568
sPSO -4.810 -1.076 -8.786 iso= -4.891
--------------- --------------- ---------------
Total 18.807 25.020 36.205 iso= 26.677
Orientation:
X -0.0082725 -0.9353678 -0.3535798
Y 0.0742607 0.3520408 -0.9330341
Z 0.9972045 -0.0339756 0.0665488
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 O 198.046 138.777
1 C 21.652 131.295
2 C 61.942 143.261
3 C 46.327 176.765
4 C 45.069 162.826
5 C -11.676 -126.266
6 O -272.148 -814.812
7 C 66.627 142.144
8 C 30.414 116.803
9 O 220.667 37.220
10 H 24.804 11.968
11 H 24.218 4.825
12 H 23.950 3.861
13 H 21.247 3.322
14 H 23.731 5.953
15 H 26.677 14.292
NMR shielding tensor and spin rotation calculation done in 1.0 sec
Maximum memory used throughout the entire PROP-calculation: 88.8 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_nmr.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. 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
3. 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
4. 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 ... 83.096 sec (= 1.385 min)
Startup calculation ... 2.903 sec (= 0.048 min) 3.5 %
SCF iterations ... 43.817 sec (= 0.730 min) 52.7 %
Property integrals ... 30.940 sec (= 0.516 min) 37.2 %
SCF Response ... 3.609 sec (= 0.060 min) 4.3 %
Property calculations ... 1.828 sec (= 0.030 min) 2.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 23 seconds 821 msec
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