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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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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 12:04:57 2026
* Host name: algochem-pc1
* Process ID: 28217
* Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid
***********************************
***************************************
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 -4.029043 -0.730186 -0.616464
C -3.718406 0.366143 0.138622
O -4.582360 1.092368 0.609104
C -2.271726 0.570798 0.318475
C -1.316835 -0.244249 -0.205724
C 0.129340 -0.114854 -0.075006
C 0.967308 -1.071494 -0.696265
C 2.359603 -0.996461 -0.603228
C 2.960124 0.051564 0.123306
O 4.303683 0.183832 0.253670
C 2.142143 1.018152 0.751586
C 0.756603 0.931424 0.651039
H -5.009091 -0.737467 -0.647627
H -2.026800 1.455084 0.925423
H -1.667274 -1.105349 -0.799644
H 0.507896 -1.894202 -1.266241
H 2.990745 -1.754257 -1.096281
H 4.738834 -0.545140 -0.227237
H 2.625491 1.829652 1.314393
H 0.139767 1.694641 1.148098
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.613788 -1.379852 -1.164948
1 C 6.0000 0 12.011 -7.026769 0.691910 0.261958
2 O 8.0000 0 15.999 -8.659405 2.064276 1.151040
3 C 6.0000 0 12.011 -4.292940 1.078652 0.601831
4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762
5 C 6.0000 0 12.011 0.244417 -0.217043 -0.141741
6 C 6.0000 0 12.011 1.827947 -2.024830 -1.315750
7 C 6.0000 0 12.011 4.459003 -1.883038 -1.139936
8 C 6.0000 0 12.011 5.593824 0.097442 0.233015
9 O 8.0000 0 15.999 8.132782 0.347392 0.479367
10 C 6.0000 0 12.011 4.048064 1.924028 1.420292
11 C 6.0000 0 12.011 1.429772 1.760136 1.230285
12 H 1.0000 0 1.008 -9.465810 -1.393611 -1.223838
13 H 1.0000 0 1.008 -3.830097 2.749710 1.748796
14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108
15 H 1.0000 0 1.008 0.959784 -3.579523 -2.392849
16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671
17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429416
18 H 1.0000 0 1.008 4.961459 3.457541 2.483843
19 H 1.0000 0 1.008 0.264121 3.202407 2.169591
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366962870529 0.00000000 0.00000000
O 2 1 0 1.222772496037 121.89125012 0.00000000
C 2 1 3 1.472112017828 113.72231210 179.98787994
C 4 2 1 1.360478969220 124.01382398 359.83455661
C 5 4 2 1.457824540942 127.48447407 180.07400522
C 6 5 4 1.415384472045 119.20678408 179.90740281
C 7 6 5 1.397415901399 121.62508215 180.02637128
C 8 7 6 1.409550823923 119.91502557 0.00000000
O 9 8 7 1.356333433489 122.96131365 179.99466014
C 9 8 7 1.413549092358 119.40494291 0.00000000
C 11 9 8 1.391888119352 120.08721029 0.00000000
H 1 2 3 0.980570358431 104.51510521 359.94996128
H 4 2 1 1.100152875730 113.44874666 179.90909575
H 5 4 2 1.103196115440 116.87817919 0.05926792
H 7 6 5 1.101263129131 119.02049433 0.00000000
H 8 7 6 1.102586170142 120.24153764 179.99674340
H 10 9 8 0.975719279421 108.75663909 0.08054266
H 11 9 8 1.099504096560 118.54260640 180.01559766
H 12 11 9 1.100024767660 118.83683076 179.99554880
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.583185460539 0.00000000 0.00000000
O 2 1 0 2.310705141602 121.89125012 0.00000000
C 2 1 3 2.781888552149 113.72231210 179.98787994
C 4 2 1 2.570932662786 124.01382398 359.83455661
C 5 4 2 2.754889133691 127.48447407 180.07400522
C 6 5 4 2.674689026369 119.20678408 179.90740281
C 7 6 5 2.640733348831 121.62508215 180.02637128
C 8 7 6 2.663665029058 119.91502557 0.00000000
O 9 8 7 2.563098735576 122.96131365 179.99466014
C 9 8 7 2.671220661409 119.40494291 0.00000000
C 11 9 8 2.630287354634 120.08721029 0.00000000
H 1 2 3 1.853009432476 104.51510521 359.94996128
H 4 2 1 2.078987640575 113.44874666 179.90909575
H 5 4 2 2.084738530187 116.87817919 0.05926792
H 7 6 5 2.081085715443 119.02049433 0.00000000
H 8 7 6 2.083585900618 120.24153764 179.99674340
H 10 9 8 1.843842221693 108.75663909 0.08054266
H 11 9 8 2.077761625624 118.54260640 180.01559766
H 12 11 9 2.078745551408 118.83683076 179.99554880
---------------------
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 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 ... 20
Number of basis functions ... 1128
Number of shells ... 328
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 ... 5035
# of shells in Aux-J ... 1139
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5035
# of shells in Aux-JK ... 1139
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5035
# of shells in Aux-C ... 1139
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 328
=> 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 ... 53956
Shell pairs after pre-screening ... 37851
Total number of primitive shell pairs ... 136092
Primitive shell pairs kept ... 68973
la=0 lb=0: 3395 shell pairs
la=1 lb=0: 8709 shell pairs
la=1 lb=1: 5554 shell pairs
la=2 lb=0: 4368 shell pairs
la=2 lb=1: 5511 shell pairs
la=2 lb=2: 1410 shell pairs
la=3 lb=0: 2107 shell pairs
la=3 lb=1: 2604 shell pairs
la=3 lb=2: 1295 shell pairs
la=3 lb=3: 314 shell pairs
la=4 lb=0: 799 shell pairs
la=4 lb=1: 1000 shell pairs
la=4 lb=2: 505 shell pairs
la=4 lb=3: 229 shell pairs
la=4 lb=4: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 1128 fit in memory
:Max Core in MB = 4096.00
MB in use = 56.13
MB left = 4039.87
MB needed = 19.43
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317773758867 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.186e-06
Time for diagonalization ... 0.135 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.082 sec
Total time needed ... 0.226 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Diffuse basis detected: some atoms will have their outermost
angular grid increased by 1.
Total number of grid points ... 102879
Total number of batches ... 1619
Average number of points per batch ... 63
Average number of grid points per atom ... 5144
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 108.8 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 .... 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 .... 5035
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 1128
Nuclear Repulsion ENuc .... 613.3177737589 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 ( 0.3 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 85.995570458
EX = -72.797885794
EC = -2.868842950
EX+EC = -75.666728744
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.9 sec
Maximum memory used throughout the entire GUESS-calculation: 100.8 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 -573.5000420505363081 0.00e+00 1.20e-03 4.41e-02 2.83e-01 0.700 6.7
2 -573.6478321523183013 -1.48e-01 8.58e-04 2.82e-02 8.86e-02 0.700 6.9
***Turning on AO-DIIS***
3 -573.6968017785715119 -4.90e-02 5.42e-04 1.51e-02 2.58e-02 0.700 5.8
4 -573.7283076255192782 -3.15e-02 1.20e-03 3.14e-02 1.47e-02 0.000 5.2
5 -573.7997139684331387 -7.14e-02 1.69e-04 3.55e-03 6.60e-03 0.000 4.7
6 -573.8003220389504122 -6.08e-04 8.61e-05 2.28e-03 3.47e-03 0.000 6.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -573.8003695665018995 -4.75e-05 4.12e-05 1.07e-03 2.18e-03 5.1
*** Restarting incremental Fock matrix formation ***
8 -573.8003807321807699 -1.12e-05 3.20e-05 7.27e-04 1.52e-04 5.9
9 -573.8003764140481735 4.32e-06 8.70e-06 2.22e-04 3.75e-04 4.6
10 -573.8003826615353091 -6.25e-06 8.09e-06 1.80e-04 1.08e-04 4.8
11 -573.8003817657801164 8.96e-07 3.41e-06 7.66e-05 1.58e-04 4.8
12 -573.8003828815432144 -1.12e-06 2.70e-06 8.53e-05 3.43e-05 5.9
13 -573.8003828085987834 7.29e-08 1.33e-06 3.84e-05 8.97e-05 5.4
14 -573.8003829104171700 -1.02e-07 1.37e-06 3.16e-05 1.11e-05 5.0
15 -573.8003829026823723 7.73e-09 9.30e-07 3.10e-05 2.23e-05 4.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -573.80038290675463 Eh -15613.90221 eV
Components:
Nuclear Repulsion : 613.31777375886725 Eh 16689.22509 eV
Electronic Energy : -1187.11815666562188 Eh -32303.12730 eV
One Electron Energy: -1996.08925007931180 Eh -54316.34988 eV
Two Electron Energy: 808.97109341368991 Eh 22013.22258 eV
Virial components:
Potential Energy : -1145.01992586993538 Eh -31157.57620 eV
Kinetic Energy : 571.21954296318086 Eh 15543.67399 eV
Virial Ratio : 2.00451812262967
DFT components:
N(Alpha) : 43.000054849843 electrons
N(Beta) : 43.000054849843 electrons
N(Total) : 86.000109699686 electrons
E(X) : -74.785694489140 Eh
E(C) : -2.885521150419 Eh
E(XC) : -77.671215639559 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.7348e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0978e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.2971e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1779e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2337e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5689e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.940664 -515.4017
1 2.0000 -18.923180 -514.9259
2 2.0000 -18.863324 -513.2972
3 2.0000 -10.107508 -275.0393
4 2.0000 -10.074958 -274.1535
5 2.0000 -10.019819 -272.6531
6 2.0000 -10.018106 -272.6065
7 2.0000 -10.016085 -272.5515
8 2.0000 -10.015756 -272.5426
9 2.0000 -10.014925 -272.5200
10 2.0000 -10.010634 -272.4032
11 2.0000 -10.004481 -272.2358
12 2.0000 -1.024494 -27.8779
13 2.0000 -1.020417 -27.7670
14 2.0000 -0.936064 -25.4716
15 2.0000 -0.812126 -22.0991
16 2.0000 -0.750973 -20.4350
17 2.0000 -0.711815 -19.3695
18 2.0000 -0.694234 -18.8911
19 2.0000 -0.617605 -16.8059
20 2.0000 -0.589386 -16.0380
21 2.0000 -0.557840 -15.1796
22 2.0000 -0.535270 -14.5654
23 2.0000 -0.516912 -14.0659
24 2.0000 -0.466453 -12.6928
25 2.0000 -0.455287 -12.3890
26 2.0000 -0.430429 -11.7126
27 2.0000 -0.422824 -11.5056
28 2.0000 -0.409892 -11.1537
29 2.0000 -0.399173 -10.8620
30 2.0000 -0.397021 -10.8035
31 2.0000 -0.391249 -10.6464
32 2.0000 -0.379180 -10.3180
33 2.0000 -0.356326 -9.6961
34 2.0000 -0.344106 -9.3636
35 2.0000 -0.340300 -9.2600
36 2.0000 -0.335695 -9.1347
37 2.0000 -0.315433 -8.5834
38 2.0000 -0.278937 -7.5903
39 2.0000 -0.268579 -7.3084
40 2.0000 -0.250432 -6.8146
41 2.0000 -0.232333 -6.3221
42 2.0000 -0.206856 -5.6288
43 0.0000 -0.097360 -2.6493
44 0.0000 -0.057753 -1.5715
45 0.0000 -0.026123 -0.7108
46 0.0000 -0.019988 -0.5439
47 0.0000 -0.005394 -0.1468
48 0.0000 0.005053 0.1375
49 0.0000 0.006747 0.1836
50 0.0000 0.030116 0.8195
51 0.0000 0.036177 0.9844
52 0.0000 0.037016 1.0072
53 0.0000 0.047982 1.3057
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.369806
1 C : 0.495932
2 O : -0.440493
3 C : -0.292141
4 C : 0.048033
5 C : -0.030723
6 C : -0.076288
7 C : -0.201090
8 C : 0.270777
9 O : -0.321566
10 C : -0.199670
11 C : -0.055240
12 H : 0.286355
13 H : 0.091929
14 H : 0.095118
15 H : 0.106149
16 H : 0.091566
17 H : 0.265568
18 H : 0.127723
19 H : 0.107866
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.746874 s : 3.746874
pz : 1.655071 p : 4.586687
px : 1.382719
py : 1.548897
dz2 : 0.007608 d : 0.033191
dxz : 0.002411
dyz : 0.007247
dx2y2 : 0.011951
dxy : 0.003974
f0 : 0.000271 f : 0.002793
f+1 : 0.000276
f-1 : 0.000625
f+2 : 0.000499
f-2 : 0.000402
f+3 : 0.000503
f-3 : 0.000217
g0 : 0.000026 g : 0.000261
g+1 : 0.000005
g-1 : 0.000028
g+2 : 0.000047
g-2 : 0.000012
g+3 : 0.000037
g-3 : 0.000032
g+4 : 0.000051
g-4 : 0.000024
1 C s : 3.051271 s : 3.051271
pz : 0.732757 p : 2.199302
px : 0.784471
py : 0.682074
dz2 : 0.037602 d : 0.235538
dxz : 0.041795
dyz : 0.045719
dx2y2 : 0.062595
dxy : 0.047826
f0 : 0.000967 f : 0.016447
f+1 : 0.001767
f-1 : 0.002706
f+2 : 0.002676
f-2 : 0.002052
f+3 : 0.002860
f-3 : 0.003419
g0 : 0.000141 g : 0.001511
g+1 : 0.000076
g-1 : 0.000115
g+2 : 0.000092
g-2 : 0.000184
g+3 : 0.000205
g-3 : 0.000237
g+4 : 0.000225
g-4 : 0.000236
2 O s : 3.760355 s : 3.760355
pz : 1.487421 p : 4.632118
px : 1.589319
py : 1.555378
dz2 : 0.006812 d : 0.043404
dxz : 0.009353
dyz : 0.006368
dx2y2 : 0.008396
dxy : 0.012475
f0 : 0.000417 f : 0.004245
f+1 : 0.000504
f-1 : 0.000342
f+2 : 0.000324
f-2 : 0.001017
f+3 : 0.000772
f-3 : 0.000869
g0 : 0.000034 g : 0.000372
g+1 : 0.000035
g-1 : 0.000026
g+2 : 0.000003
g-2 : 0.000056
g+3 : 0.000042
g-3 : 0.000072
g+4 : 0.000063
g-4 : 0.000042
3 C s : 3.306749 s : 3.306749
pz : 1.012159 p : 2.896808
px : 0.875551
py : 1.009098
dz2 : 0.011331 d : 0.080284
dxz : 0.017603
dyz : 0.008497
dx2y2 : 0.024054
dxy : 0.018799
f0 : 0.001099 f : 0.007731
f+1 : 0.000817
f-1 : 0.000606
f+2 : 0.001190
f-2 : 0.001049
f+3 : 0.001338
f-3 : 0.001631
g0 : 0.000049 g : 0.000569
g+1 : 0.000048
g-1 : 0.000016
g+2 : 0.000026
g-2 : 0.000059
g+3 : 0.000080
g-3 : 0.000082
g+4 : 0.000103
g-4 : 0.000106
4 C s : 3.238702 s : 3.238702
pz : 0.904630 p : 2.638510
px : 0.800189
py : 0.933691
dz2 : 0.005526 d : 0.066183
dxz : 0.023767
dyz : 0.008640
dx2y2 : 0.009118
dxy : 0.019132
f0 : 0.000997 f : 0.008002
f+1 : 0.000898
f-1 : 0.000576
f+2 : 0.001292
f-2 : 0.000942
f+3 : 0.001383
f-3 : 0.001914
g0 : 0.000046 g : 0.000569
g+1 : 0.000049
g-1 : 0.000017
g+2 : 0.000026
g-2 : 0.000071
g+3 : 0.000095
g-3 : 0.000061
g+4 : 0.000099
g-4 : 0.000107
5 C s : 3.353528 s : 3.353528
pz : 0.920844 p : 2.574604
px : 0.789757
py : 0.864003
dz2 : 0.019576 d : 0.090699
dxz : 0.022979
dyz : 0.004653
dx2y2 : 0.021815
dxy : 0.021677
f0 : 0.000904 f : 0.011211
f+1 : 0.001052
f-1 : 0.001575
f+2 : 0.001954
f-2 : 0.001359
f+3 : 0.001735
f-3 : 0.002633
g0 : 0.000045 g : 0.000679
g+1 : 0.000052
g-1 : 0.000035
g+2 : 0.000036
g-2 : 0.000094
g+3 : 0.000118
g-3 : 0.000073
g+4 : 0.000112
g-4 : 0.000115
6 C s : 3.212278 s : 3.212278
pz : 0.937961 p : 2.768962
px : 0.878934
py : 0.952068
dz2 : 0.009161 d : 0.085555
dxz : 0.027194
dyz : 0.007988
dx2y2 : 0.014042
dxy : 0.027170
f0 : 0.001113 f : 0.008911
f+1 : 0.000934
f-1 : 0.000855
f+2 : 0.001625
f-2 : 0.000872
f+3 : 0.001390
f-3 : 0.002123
g0 : 0.000041 g : 0.000581
g+1 : 0.000057
g-1 : 0.000020
g+2 : 0.000034
g-2 : 0.000058
g+3 : 0.000115
g-3 : 0.000039
g+4 : 0.000104
g-4 : 0.000115
7 C s : 3.243085 s : 3.243085
pz : 0.987219 p : 2.880384
px : 0.933847
py : 0.959318
dz2 : 0.009687 d : 0.068268
dxz : 0.020566
dyz : 0.005963
dx2y2 : 0.007516
dxy : 0.024536
f0 : 0.001079 f : 0.008764
f+1 : 0.000846
f-1 : 0.001143
f+2 : 0.001628
f-2 : 0.000998
f+3 : 0.001305
f-3 : 0.001765
g0 : 0.000033 g : 0.000588
g+1 : 0.000059
g-1 : 0.000032
g+2 : 0.000049
g-2 : 0.000046
g+3 : 0.000114
g-3 : 0.000041
g+4 : 0.000109
g-4 : 0.000105
8 C s : 3.180948 s : 3.180948
pz : 0.884649 p : 2.381631
px : 0.650686
py : 0.846296
dz2 : 0.025033 d : 0.151263
dxz : 0.044835
dyz : 0.003916
dx2y2 : 0.036338
dxy : 0.041141
f0 : 0.001597 f : 0.014384
f+1 : 0.001017
f-1 : 0.001739
f+2 : 0.003017
f-2 : 0.001384
f+3 : 0.001337
f-3 : 0.004293
g0 : 0.000057 g : 0.000997
g+1 : 0.000112
g-1 : 0.000037
g+2 : 0.000061
g-2 : 0.000128
g+3 : 0.000171
g-3 : 0.000072
g+4 : 0.000163
g-4 : 0.000196
9 O s : 3.714014 s : 3.714014
pz : 1.689246 p : 4.568060
px : 1.291742
py : 1.587072
dz2 : 0.003208 d : 0.036113
dxz : 0.009827
dyz : 0.005383
dx2y2 : 0.007469
dxy : 0.010226
f0 : 0.000428 f : 0.003096
f+1 : 0.000503
f-1 : 0.000110
f+2 : 0.000472
f-2 : 0.000259
f+3 : 0.000791
f-3 : 0.000534
g0 : 0.000024 g : 0.000283
g+1 : 0.000032
g-1 : 0.000011
g+2 : 0.000031
g-2 : 0.000011
g+3 : 0.000048
g-3 : 0.000003
g+4 : 0.000069
g-4 : 0.000054
10 C s : 3.211577 s : 3.211577
pz : 0.990957 p : 2.900213
px : 0.918930
py : 0.990326
dz2 : 0.008342 d : 0.078538
dxz : 0.023746
dyz : 0.007929
dx2y2 : 0.010651
dxy : 0.027870
f0 : 0.001171 f : 0.008743
f+1 : 0.000957
f-1 : 0.000876
f+2 : 0.001541
f-2 : 0.000891
f+3 : 0.001380
f-3 : 0.001926
g0 : 0.000041 g : 0.000598
g+1 : 0.000062
g-1 : 0.000020
g+2 : 0.000036
g-2 : 0.000053
g+3 : 0.000119
g-3 : 0.000039
g+4 : 0.000112
g-4 : 0.000117
11 C s : 3.225554 s : 3.225554
pz : 0.923573 p : 2.741615
px : 0.884443
py : 0.933600
dz2 : 0.011912 d : 0.078725
dxz : 0.023852
dyz : 0.004386
dx2y2 : 0.010459
dxy : 0.028115
f0 : 0.001080 f : 0.008767
f+1 : 0.000810
f-1 : 0.001027
f+2 : 0.001713
f-2 : 0.000786
f+3 : 0.001262
f-3 : 0.002089
g0 : 0.000032 g : 0.000580
g+1 : 0.000060
g-1 : 0.000029
g+2 : 0.000046
g-2 : 0.000047
g+3 : 0.000115
g-3 : 0.000040
g+4 : 0.000104
g-4 : 0.000107
12 H s : 0.627527 s : 0.627527
pz : 0.029681 p : 0.076677
px : 0.021577
py : 0.025419
dz2 : 0.000473 d : 0.009113
dxz : 0.003700
dyz : 0.000301
dx2y2 : 0.001300
dxy : 0.003339
f0 : 0.000025 f : 0.000327
f+1 : 0.000072
f-1 : 0.000005
f+2 : 0.000046
f-2 : 0.000002
f+3 : 0.000117
f-3 : 0.000061
13 H s : 0.852070 s : 0.852070
pz : 0.018219 p : 0.050291
px : 0.013120
py : 0.018953
dz2 : 0.000983 d : 0.005623
dxz : 0.000662
dyz : 0.001562
dx2y2 : 0.001115
dxy : 0.001303
f0 : 0.000016 f : 0.000086
f+1 : 0.000001
f-1 : 0.000007
f+2 : 0.000035
f-2 : 0.000011
f+3 : 0.000009
f-3 : 0.000007
14 H s : 0.849376 s : 0.849376
pz : 0.015913 p : 0.049636
px : 0.016333
py : 0.017389
dz2 : 0.000902 d : 0.005785
dxz : 0.000776
dyz : 0.001438
dx2y2 : 0.001282
dxy : 0.001387
f0 : 0.000016 f : 0.000085
f+1 : 0.000001
f-1 : 0.000004
f+2 : 0.000022
f-2 : 0.000024
f+3 : 0.000017
f-3 : 0.000001
15 H s : 0.841692 s : 0.841692
pz : 0.017196 p : 0.046953
px : 0.012638
py : 0.017119
dz2 : 0.000811 d : 0.005123
dxz : 0.000661
dyz : 0.001356
dx2y2 : 0.001197
dxy : 0.001099
f0 : 0.000017 f : 0.000082
f+1 : 0.000000
f-1 : 0.000002
f+2 : 0.000011
f-2 : 0.000034
f+3 : 0.000021
f-3 : -0.000003
16 H s : 0.855390 s : 0.855390
pz : 0.017930 p : 0.047819
px : 0.012820
py : 0.017069
dz2 : 0.000789 d : 0.005142
dxz : 0.000731
dyz : 0.001203
dx2y2 : 0.001263
dxy : 0.001156
f0 : 0.000019 f : 0.000083
f+1 : -0.000001
f-1 : 0.000000
f+2 : 0.000000
f-2 : 0.000040
f+3 : 0.000021
f-3 : 0.000003
17 H s : 0.634715 s : 0.634715
pz : 0.036016 p : 0.089710
px : 0.020218
py : 0.033476
dz2 : 0.002334 d : 0.009675
dxz : 0.001213
dyz : 0.001928
dx2y2 : 0.002966
dxy : 0.001234
f0 : 0.000043 f : 0.000332
f+1 : 0.000019
f-1 : 0.000045
f+2 : 0.000035
f-2 : 0.000093
f+3 : 0.000062
f-3 : 0.000035
18 H s : 0.821390 s : 0.821390
pz : 0.017156 p : 0.045729
px : 0.010652
py : 0.017921
dz2 : 0.000784 d : 0.005075
dxz : 0.000683
dyz : 0.001389
dx2y2 : 0.001140
dxy : 0.001080
f0 : 0.000018 f : 0.000082
f+1 : 0.000000
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000037
f+3 : 0.000022
f-3 : -0.000004
19 H s : 0.837421 s : 0.837421
pz : 0.016239 p : 0.049366
px : 0.016760
py : 0.016367
dz2 : 0.000757 d : 0.005263
dxz : 0.000795
dyz : 0.001172
dx2y2 : 0.001288
dxy : 0.001251
f0 : 0.000019 f : 0.000083
f+1 : -0.000001
f-1 : -0.000000
f+2 : -0.000001
f-2 : 0.000042
f+3 : 0.000022
f-3 : 0.000002
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.575933
1 C : -0.618878
2 O : 0.241323
3 C : 0.086528
4 C : 0.105209
5 C : -0.102954
6 C : 0.104014
7 C : 0.090564
8 C : -0.250219
9 O : 0.600550
10 C : 0.105620
11 C : 0.111431
12 H : -0.323018
13 H : -0.074030
14 H : -0.062707
15 H : -0.063207
16 H : -0.074098
17 H : -0.321882
18 H : -0.064916
19 H : -0.065261
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.024915 s : 3.024915
pz : 1.448772 p : 4.198589
px : 1.333085
py : 1.416732
dz2 : 0.029618 d : 0.179559
dxz : 0.018663
dyz : 0.040937
dx2y2 : 0.055657
dxy : 0.034685
f0 : 0.001108 f : 0.019709
f+1 : 0.001750
f-1 : 0.003017
f+2 : 0.003491
f-2 : 0.002579
f+3 : 0.004787
f-3 : 0.002976
g0 : 0.000129 g : 0.001294
g+1 : 0.000096
g-1 : 0.000145
g+2 : 0.000192
g-2 : 0.000059
g+3 : 0.000173
g-3 : 0.000200
g+4 : 0.000203
g-4 : 0.000096
1 C s : 2.569137 s : 2.569137
pz : 0.766338 p : 2.615397
px : 1.001811
py : 0.847247
dz2 : 0.178737 d : 1.219263
dxz : 0.200310
dyz : 0.217915
dx2y2 : 0.348560
dxy : 0.273741
f0 : 0.015517 f : 0.199870
f+1 : 0.021119
f-1 : 0.019075
f+2 : 0.029431
f-2 : 0.032838
f+3 : 0.040071
f-3 : 0.041818
g0 : 0.002089 g : 0.015211
g+1 : 0.001036
g-1 : 0.001520
g+2 : 0.000747
g-2 : 0.001685
g+3 : 0.002119
g-3 : 0.002599
g+4 : 0.001581
g-4 : 0.001835
2 O s : 3.248289 s : 3.248289
pz : 1.367134 p : 4.343803
px : 1.524888
py : 1.451781
dz2 : 0.019103 d : 0.146005
dxz : 0.024883
dyz : 0.023801
dx2y2 : 0.040263
dxy : 0.037954
f0 : 0.001514 f : 0.018739
f+1 : 0.002045
f-1 : 0.001457
f+2 : 0.002113
f-2 : 0.003867
f+3 : 0.003765
f-3 : 0.003978
g0 : 0.000147 g : 0.001842
g+1 : 0.000136
g-1 : 0.000107
g+2 : 0.000015
g-2 : 0.000254
g+3 : 0.000304
g-3 : 0.000291
g+4 : 0.000257
g-4 : 0.000330
3 C s : 2.561215 s : 2.561215
pz : 0.870973 p : 2.795791
px : 0.982058
py : 0.942760
dz2 : 0.049729 d : 0.501947
dxz : 0.090925
dyz : 0.073371
dx2y2 : 0.167567
dxy : 0.120356
f0 : 0.004940 f : 0.051598
f+1 : 0.006671
f-1 : 0.001881
f+2 : 0.008457
f-2 : 0.006391
f+3 : 0.011331
f-3 : 0.011927
g0 : 0.000383 g : 0.002921
g+1 : 0.000337
g-1 : 0.000152
g+2 : 0.000144
g-2 : 0.000231
g+3 : 0.000413
g-3 : 0.000391
g+4 : 0.000383
g-4 : 0.000486
4 C s : 2.553302 s : 2.553302
pz : 0.813206 p : 2.725489
px : 0.996575
py : 0.915707
dz2 : 0.050367 d : 0.557965
dxz : 0.128509
dyz : 0.067602
dx2y2 : 0.161632
dxy : 0.149855
f0 : 0.005111 f : 0.055053
f+1 : 0.007603
f-1 : 0.001974
f+2 : 0.008495
f-2 : 0.006944
f+3 : 0.011591
f-3 : 0.013336
g0 : 0.000376 g : 0.002983
g+1 : 0.000391
g-1 : 0.000144
g+2 : 0.000110
g-2 : 0.000309
g+3 : 0.000502
g-3 : 0.000263
g+4 : 0.000347
g-4 : 0.000541
5 C s : 2.544782 s : 2.544782
pz : 0.868976 p : 2.785618
px : 0.976136
py : 0.940506
dz2 : 0.094792 d : 0.697151
dxz : 0.132007
dyz : 0.099987
dx2y2 : 0.188668
dxy : 0.181697
f0 : 0.005792 f : 0.072028
f+1 : 0.007910
f-1 : 0.005965
f+2 : 0.012708
f-2 : 0.009032
f+3 : 0.011173
f-3 : 0.019447
g0 : 0.000390 g : 0.003375
g+1 : 0.000364
g-1 : 0.000205
g+2 : 0.000148
g-2 : 0.000360
g+3 : 0.000504
g-3 : 0.000487
g+4 : 0.000456
g-4 : 0.000460
6 C s : 2.547971 s : 2.547971
pz : 0.826574 p : 2.733476
px : 0.998667
py : 0.908236
dz2 : 0.051298 d : 0.554729
dxz : 0.129364
dyz : 0.067509
dx2y2 : 0.144124
dxy : 0.162435
f0 : 0.005859 f : 0.056876
f+1 : 0.006565
f-1 : 0.003246
f+2 : 0.009628
f-2 : 0.006502
f+3 : 0.009898
f-3 : 0.015178
g0 : 0.000324 g : 0.002934
g+1 : 0.000383
g-1 : 0.000161
g+2 : 0.000127
g-2 : 0.000340
g+3 : 0.000560
g-3 : 0.000222
g+4 : 0.000319
g-4 : 0.000498
7 C s : 2.549668 s : 2.549668
pz : 0.866651 p : 2.780677
px : 0.991988
py : 0.922037
dz2 : 0.056242 d : 0.520628
dxz : 0.113444
dyz : 0.066339
dx2y2 : 0.121298
dxy : 0.163305
f0 : 0.006263 f : 0.055526
f+1 : 0.005004
f-1 : 0.004341
f+2 : 0.009719
f-2 : 0.006727
f+3 : 0.009000
f-3 : 0.014473
g0 : 0.000283 g : 0.002937
g+1 : 0.000391
g-1 : 0.000230
g+2 : 0.000187
g-2 : 0.000245
g+3 : 0.000524
g-3 : 0.000290
g+4 : 0.000406
g-4 : 0.000381
8 C s : 2.546279 s : 2.546279
pz : 0.855545 p : 2.656298
px : 0.846451
py : 0.954303
dz2 : 0.118593 d : 0.912234
dxz : 0.208256
dyz : 0.099781
dx2y2 : 0.239615
dxy : 0.245989
f0 : 0.012666 f : 0.127470
f+1 : 0.014546
f-1 : 0.007309
f+2 : 0.024726
f-2 : 0.009404
f+3 : 0.020458
f-3 : 0.038362
g0 : 0.000719 g : 0.007937
g+1 : 0.001186
g-1 : 0.000220
g+2 : 0.000630
g-2 : 0.000714
g+3 : 0.001120
g-3 : 0.000563
g+4 : 0.001282
g-4 : 0.001503
9 O s : 3.009652 s : 3.009652
pz : 1.471011 p : 4.174964
px : 1.268400
py : 1.435553
dz2 : 0.016188 d : 0.192992
dxz : 0.052093
dyz : 0.012810
dx2y2 : 0.047636
dxy : 0.064264
f0 : 0.002068 f : 0.020442
f+1 : 0.001831
f-1 : 0.000900
f+2 : 0.004199
f-2 : 0.002237
f+3 : 0.004077
f-3 : 0.005130
g0 : 0.000121 g : 0.001400
g+1 : 0.000249
g-1 : 0.000070
g+2 : 0.000081
g-2 : 0.000100
g+3 : 0.000234
g-3 : 0.000099
g+4 : 0.000123
g-4 : 0.000323
10 C s : 2.549689 s : 2.549689
pz : 0.851954 p : 2.766503
px : 0.998243
py : 0.916307
dz2 : 0.049399 d : 0.519680
dxz : 0.116719
dyz : 0.063878
dx2y2 : 0.130164
dxy : 0.159521
f0 : 0.005824 f : 0.055549
f+1 : 0.006275
f-1 : 0.003277
f+2 : 0.009065
f-2 : 0.006788
f+3 : 0.009913
f-3 : 0.014405
g0 : 0.000314 g : 0.002959
g+1 : 0.000390
g-1 : 0.000174
g+2 : 0.000141
g-2 : 0.000320
g+3 : 0.000560
g-3 : 0.000202
g+4 : 0.000356
g-4 : 0.000501
11 C s : 2.546103 s : 2.546103
pz : 0.826895 p : 2.735997
px : 0.999191
py : 0.909911
dz2 : 0.058976 d : 0.546795
dxz : 0.123190
dyz : 0.066861
dx2y2 : 0.127332
dxy : 0.170435
f0 : 0.006307 f : 0.056744
f+1 : 0.005018
f-1 : 0.004319
f+2 : 0.010110
f-2 : 0.006656
f+3 : 0.009051
f-3 : 0.015284
g0 : 0.000290 g : 0.002930
g+1 : 0.000388
g-1 : 0.000217
g+2 : 0.000177
g-2 : 0.000260
g+3 : 0.000519
g-3 : 0.000305
g+4 : 0.000395
g-4 : 0.000378
12 H s : 0.652737 s : 0.652737
pz : 0.118259 p : 0.470088
px : 0.239654
py : 0.112175
dz2 : 0.016553 d : 0.189624
dxz : 0.061554
dyz : 0.001539
dx2y2 : 0.049567
dxy : 0.060411
f0 : 0.001345 f : 0.010569
f+1 : 0.001324
f-1 : 0.000209
f+2 : 0.002262
f-2 : 0.000034
f+3 : 0.002196
f-3 : 0.003199
13 H s : 0.767099 s : 0.767099
pz : 0.081527 p : 0.240172
px : 0.058177
py : 0.100468
dz2 : 0.013096 d : 0.065033
dxz : 0.007312
dyz : 0.016583
dx2y2 : 0.013490
dxy : 0.014552
f0 : 0.000135 f : 0.001727
f+1 : 0.000040
f-1 : 0.000460
f+2 : 0.000305
f-2 : 0.000309
f+3 : 0.000231
f-3 : 0.000247
14 H s : 0.755019 s : 0.755019
pz : 0.075450 p : 0.241273
px : 0.068393
py : 0.097430
dz2 : 0.011498 d : 0.064726
dxz : 0.007876
dyz : 0.016042
dx2y2 : 0.014701
dxy : 0.014608
f0 : 0.000127 f : 0.001689
f+1 : 0.000060
f-1 : 0.000376
f+2 : 0.000310
f-2 : 0.000316
f+3 : 0.000220
f-3 : 0.000281
15 H s : 0.767317 s : 0.767317
pz : 0.076691 p : 0.231046
px : 0.062553
py : 0.091803
dz2 : 0.011225 d : 0.063149
dxz : 0.008393
dyz : 0.014642
dx2y2 : 0.015140
dxy : 0.013749
f0 : 0.000116 f : 0.001695
f+1 : 0.000113
f-1 : 0.000339
f+2 : 0.000302
f-2 : 0.000301
f+3 : 0.000218
f-3 : 0.000306
16 H s : 0.773434 s : 0.773434
pz : 0.076506 p : 0.235016
px : 0.071161
py : 0.087350
dz2 : 0.010712 d : 0.063942
dxz : 0.009727
dyz : 0.012526
dx2y2 : 0.017045
dxy : 0.013933
f0 : 0.000106 f : 0.001705
f+1 : 0.000189
f-1 : 0.000270
f+2 : 0.000240
f-2 : 0.000299
f+3 : 0.000272
f-3 : 0.000329
17 H s : 0.647559 s : 0.647559
pz : 0.163029 p : 0.475893
px : 0.109691
py : 0.203173
dz2 : 0.036592 d : 0.187732
dxz : 0.022707
dyz : 0.044861
dx2y2 : 0.048959
dxy : 0.034613
f0 : 0.000705 f : 0.010698
f+1 : 0.000923
f-1 : 0.002379
f+2 : 0.001634
f-2 : 0.001783
f+3 : 0.001455
f-3 : 0.001820
18 H s : 0.769588 s : 0.769588
pz : 0.077462 p : 0.229794
px : 0.061423
py : 0.090909
dz2 : 0.011662 d : 0.063817
dxz : 0.008743
dyz : 0.014451
dx2y2 : 0.015176
dxy : 0.013785
f0 : 0.000115 f : 0.001718
f+1 : 0.000131
f-1 : 0.000347
f+2 : 0.000293
f-2 : 0.000303
f+3 : 0.000225
f-3 : 0.000303
19 H s : 0.764144 s : 0.764144
pz : 0.071167 p : 0.236038
px : 0.078854
py : 0.086017
dz2 : 0.010048 d : 0.063379
dxz : 0.009530
dyz : 0.012636
dx2y2 : 0.016997
dxy : 0.014167
f0 : 0.000109 f : 0.001700
f+1 : 0.000174
f-1 : 0.000256
f+2 : 0.000249
f-2 : 0.000306
f+3 : 0.000269
f-3 : 0.000337
*****************************
* 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 8.3698 8.0000 -0.3698 2.1068 2.1068 0.0000
1 C 5.5041 6.0000 0.4959 4.1212 4.1212 -0.0000
2 O 8.4405 8.0000 -0.4405 2.0900 2.0900 0.0000
3 C 6.2921 6.0000 -0.2921 3.8660 3.8660 -0.0000
4 C 5.9520 6.0000 0.0480 3.7023 3.7023 -0.0000
5 C 6.0307 6.0000 -0.0307 3.5987 3.5987 0.0000
6 C 6.0763 6.0000 -0.0763 3.8740 3.8740 0.0000
7 C 6.2011 6.0000 -0.2011 3.9056 3.9056 0.0000
8 C 5.7292 6.0000 0.2708 3.8080 3.8080 -0.0000
9 O 8.3216 8.0000 -0.3216 2.1509 2.1509 -0.0000
10 C 6.1997 6.0000 -0.1997 3.8834 3.8834 0.0000
11 C 6.0552 6.0000 -0.0552 3.8103 3.8103 -0.0000
12 H 0.7136 1.0000 0.2864 0.9928 0.9928 0.0000
13 H 0.9081 1.0000 0.0919 1.0506 1.0506 0.0000
14 H 0.9049 1.0000 0.0951 1.0325 1.0325 -0.0000
15 H 0.8939 1.0000 0.1061 1.0176 1.0176 0.0000
16 H 0.9084 1.0000 0.0916 1.0315 1.0315 0.0000
17 H 0.7344 1.0000 0.2656 1.0152 1.0152 -0.0000
18 H 0.8723 1.0000 0.1277 1.0381 1.0381 0.0000
19 H 0.8921 1.0000 0.1079 1.0238 1.0238 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1155 B( 0-O , 12-H ) : 0.9095 B( 1-C , 2-O ) : 1.8952
B( 1-C , 3-C ) : 1.0778 B( 3-C , 4-C ) : 1.5896 B( 3-C , 13-H ) : 1.0421
B( 4-C , 5-C ) : 0.9971 B( 4-C , 14-H ) : 1.0322 B( 5-C , 6-C ) : 1.2702
B( 5-C , 11-C ) : 1.2104 B( 6-C , 7-C ) : 1.4182 B( 6-C , 15-H ) : 1.0236
B( 7-C , 8-C ) : 1.3361 B( 7-C , 16-H ) : 1.0212 B( 8-C , 9-O ) : 1.0908
B( 8-C , 10-C ) : 1.2934 B( 9-O , 17-H ) : 0.9615 B( 10-C , 11-C ) : 1.4399
B( 10-C , 18-H ) : 1.0240 B( 11-C , 19-H ) : 1.0251
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 27 sec
Total time .... 87.474 sec
Sum of individual times .... 83.270 sec ( 95.2%)
SCF preparation .... 0.698 sec ( 0.8%)
Fock matrix formation .... 73.954 sec ( 84.5%)
Startup .... 0.178 sec ( 0.2% of F)
Split-RI-J .... 50.008 sec ( 67.6% of F)
XC integration .... 26.891 sec ( 36.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.978 sec ( 7.4% of XC)
Density eval. .... 8.722 sec ( 32.4% of XC)
XC-Functional eval. .... 0.168 sec ( 0.6% of XC)
XC-Potential eval. .... 13.579 sec ( 50.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.789 sec ( 0.9%)
Total Energy calculation .... 0.305 sec ( 0.3%)
Population analysis .... 0.297 sec ( 0.3%)
Orbital Transformation .... 0.753 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.742 sec ( 4.3%)
SOSCF solution .... 2.733 sec ( 3.1%)
Finished LeanSCF after 87.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 126.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 20
Number of basis functions ... 1128
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 ( 20 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.4890, 0.1590, 0.0935)
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 ( 0.3 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 28.9 sec)
DFT XC-terms ... done ( 37.7 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 43 NV=1085
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.4 sec)
Recalculating density on grid ... done ( 1.0 sec)
Calculating the xc-kernel ... done ( 0.1 sec)
Building VXC[dS/dB_ij] ... done ( 7.6 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 77.0 sec)
Property integrals calculated in 77.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 285.2 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -573.800382906755
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 20
Number of basis functions ... 1128
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 ... -0.489023 0.158952 0.093525
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 60 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 ... 1128
Dimension of the CPSCF-problem ... 46655
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 = 1.4951e-01 ( 2.0 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.0407e-03 ( 2.2 sec 0/ 3 done)
ITERATION 2: ||err||_max = 3.1729e-05 ( 2.5 sec 3/ 3 done)
CP-SCF equations solved in 6.7 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 161.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 20
Number of basis functions ... 1128
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 ... -0.489023 0.158952 0.093525
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 ( 20 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 : -573.8003829067546349 Eh
Basis : AO
X Y Z
Electronic contribution: -2.472669074 0.679867529 0.388471751
Nuclear contribution : 4.047423500 -1.618651717 -0.978991134
-----------------------------------------
Total Dipole Moment : 1.574754426 -0.938784188 -0.590519384
-----------------------------------------
Magnitude (a.u.) : 1.926104981
Magnitude (Debye) : 4.895769788
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.118624 0.011638 0.010599
Rotational constants in MHz : 3556.261488 348.908765 317.735601
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.605867 -1.063518 -0.000862
x,y,z [Debye]: 4.081790 -2.703248 -0.002192
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.9 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) :
402.258 9.468 7.944
5.683 382.892 22.215
5.216 22.358 365.776
Paramagnetic contribution to the shielding tensor (ppm):
-400.929 17.280 6.566
103.503 -191.462 17.881
65.204 15.570 -201.121
Total shielding tensor (ppm):
1.329 26.748 14.510
109.187 191.430 40.096
70.420 37.929 164.655
Diagonalized sT*s matrix:
sDSO 392.559 350.435 407.931 iso= 383.642
sPSO -405.573 -213.524 -174.415 iso= -264.504
--------------- --------------- ---------------
Total -13.013 136.911 233.516 iso= 119.138
Orientation:
X 0.8630188 0.0237538 0.5046131
Y -0.4289863 0.5619654 0.7072239
Z -0.2667759 -0.8268196 0.4951768
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.956 -3.381 -1.106
-4.557 245.224 18.831
-1.929 18.900 230.109
Paramagnetic contribution to the shielding tensor (ppm):
-266.302 -33.832 -26.300
-58.920 -248.002 -69.100
-43.323 -68.419 -196.622
Total shielding tensor (ppm):
-6.346 -37.213 -27.407
-63.477 -2.778 -50.269
-45.252 -49.519 33.487
Diagonalized sT*s matrix:
sDSO 262.464 217.322 255.503 iso= 245.096
sPSO -232.562 -148.861 -329.503 iso= -236.975
--------------- --------------- ---------------
Total 29.902 68.461 -74.000 iso= 8.121
Orientation:
X 0.5619334 -0.0234896 -0.8268489
Y -0.6908194 -0.5631309 -0.4534888
Z -0.4549719 0.8260338 -0.3326692
--------------
Nucleus 2O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
410.428 -10.172 -5.578
-7.350 393.067 19.272
-3.774 19.149 377.401
Paramagnetic contribution to the shielding tensor (ppm):
-651.817 45.537 16.519
55.697 -522.402 -266.068
23.453 -266.244 -310.086
Total shielding tensor (ppm):
-241.390 35.365 10.941
48.347 -129.335 -246.797
19.678 -247.095 67.315
Diagonalized sT*s matrix:
sDSO 400.887 364.465 415.544 iso= 393.632
sPSO -618.855 -129.427 -736.023 iso= -494.768
--------------- --------------- ---------------
Total -217.968 235.038 -320.480 iso= -101.136
Orientation:
X 0.8695785 0.0237720 -0.4932221
Y 0.3958291 0.5636012 0.7250332
Z 0.2952160 -0.8257049 0.4806858
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
272.993 -4.633 -2.336
-0.968 252.220 5.067
0.167 4.956 247.991
Paramagnetic contribution to the shielding tensor (ppm):
-247.740 -38.232 -29.950
-31.595 -189.965 -55.477
-25.433 -55.695 -147.857
Total shielding tensor (ppm):
25.253 -42.865 -32.286
-32.563 62.256 -50.411
-25.266 -50.739 100.134
Diagonalized sT*s matrix:
sDSO 263.644 264.908 244.652 iso= 257.735
sPSO -283.549 -192.612 -109.400 iso= -195.187
--------------- --------------- ---------------
Total -19.905 72.296 135.252 iso= 62.548
Orientation:
X 0.7910282 -0.6113042 -0.0241145
Y 0.4954589 0.6632508 -0.5609089
Z 0.3588800 0.4317470 0.8275262
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.227 -5.305 -2.578
-3.247 247.341 7.574
-1.176 7.515 241.094
Paramagnetic contribution to the shielding tensor (ppm):
-289.894 -44.012 -35.344
-30.163 -220.132 -80.249
-25.893 -80.637 -158.447
Total shielding tensor (ppm):
-19.667 -49.317 -37.922
-33.410 27.209 -72.675
-27.069 -73.122 82.646
Diagonalized sT*s matrix:
sDSO 269.363 253.268 236.032 iso= 252.888
sPSO -242.879 -322.560 -103.034 iso= -222.825
--------------- --------------- ---------------
Total 26.484 -69.293 132.998 iso= 30.063
Orientation:
X 0.8479135 0.5295986 -0.0238313
Y -0.4499674 0.6951953 -0.5605648
Z -0.2803070 0.4860338 0.8277676
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.630 1.573 1.898
-0.697 250.713 7.462
0.354 7.535 244.702
Paramagnetic contribution to the shielding tensor (ppm):
-302.196 -1.362 -7.861
0.718 -192.845 -81.980
-6.486 -82.014 -127.096
Total shielding tensor (ppm):
-34.566 0.210 -5.963
0.022 57.868 -74.518
-6.133 -74.479 117.605
Diagonalized sT*s matrix:
sDSO 255.704 267.729 239.612 iso= 254.348
sPSO -247.976 -302.676 -71.485 iso= -207.379
--------------- --------------- ---------------
Total 7.728 -34.948 168.127 iso= 46.969
Orientation:
X -0.0727010 0.9970363 -0.0251624
Y 0.8274599 0.0462128 -0.5596200
Z 0.5567986 0.0615058 0.8283673
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.629 -4.390 -2.164
-0.934 251.993 6.526
0.165 6.465 246.664
Paramagnetic contribution to the shielding tensor (ppm):
-249.319 -17.163 -16.295
-24.150 -236.039 -96.234
-21.042 -96.073 -160.260
Total shielding tensor (ppm):
19.310 -21.553 -18.459
-25.084 15.954 -89.708
-20.877 -89.608 86.404
Diagonalized sT*s matrix:
sDSO 268.424 256.571 242.291 iso= 255.762
sPSO -237.740 -313.174 -94.704 iso= -215.206
--------------- --------------- ---------------
Total 30.684 -56.603 147.587 iso= 40.556
Orientation:
X 0.8958628 0.4436073 -0.0253464
Y -0.3803810 0.7361950 -0.5597564
Z -0.2296521 0.5111062 0.8282695
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.331 1.823 2.247
3.849 254.805 14.434
3.630 14.309 243.381
Paramagnetic contribution to the shielding tensor (ppm):
-233.201 32.843 17.774
28.060 -204.771 -77.957
14.450 -77.717 -140.236
Total shielding tensor (ppm):
34.129 34.666 20.021
31.909 50.034 -63.522
18.079 -63.409 103.145
Diagonalized sT*s matrix:
sDSO 261.739 270.172 233.607 iso= 255.172
sPSO -281.129 -208.926 -88.154 iso= -192.736
--------------- --------------- ---------------
Total -19.390 61.246 145.453 iso= 62.436
Orientation:
X -0.6131771 0.7895216 -0.0258736
Y 0.6632781 0.4967888 -0.5596991
Z 0.4290408 0.3603561 0.8282919
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
263.969 -0.267 0.533
0.213 251.918 7.511
0.841 7.460 245.828
Paramagnetic contribution to the shielding tensor (ppm):
-333.288 3.746 -3.638
-1.893 -217.034 -58.008
-7.363 -57.775 -170.474
Total shielding tensor (ppm):
-69.319 3.479 -3.105
-1.681 34.884 -50.497
-6.523 -50.314 75.354
Diagonalized sT*s matrix:
sDSO 256.969 263.969 240.777 iso= 253.905
sPSO -256.254 -333.313 -131.230 iso= -240.265
--------------- --------------- ---------------
Total 0.715 -69.344 109.547 iso= 13.639
Orientation:
X 0.0172381 0.9995538 -0.0243937
Y 0.8283736 -0.0279399 -0.5594788
Z 0.5599107 0.0105628 0.8284856
--------------
Nucleus 9O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
407.214 -2.286 -0.423
-10.987 384.693 9.763
-6.310 9.937 376.323
Paramagnetic contribution to the shielding tensor (ppm):
-193.036 16.622 10.279
20.345 -232.048 -47.481
12.868 -47.373 -192.678
Total shielding tensor (ppm):
214.178 14.335 9.856
9.357 152.645 -37.718
6.557 -37.436 183.645
Diagonalized sT*s matrix:
sDSO 394.117 369.786 404.328 iso= 389.410
sPSO -268.946 -160.999 -187.817 iso= -205.921
--------------- --------------- ---------------
Total 125.171 208.787 216.511 iso= 183.490
Orientation:
X 0.1684157 -0.0291023 0.9852864
Y -0.8191658 -0.5601079 0.1234767
Z -0.5482732 0.8279083 0.1181706
--------------
Nucleus 10C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.305 -4.607 -2.103
-4.499 254.360 10.987
-1.954 10.995 245.221
Paramagnetic contribution to the shielding tensor (ppm):
-235.832 -16.038 -15.539
-13.769 -213.978 -90.869
-14.057 -90.952 -141.890
Total shielding tensor (ppm):
35.473 -20.645 -17.642
-18.268 40.382 -79.882
-16.011 -79.957 103.331
Diagonalized sT*s matrix:
sDSO 259.700 273.320 237.866 iso= 256.962
sPSO -284.247 -227.411 -80.041 iso= -197.233
--------------- --------------- ---------------
Total -24.547 45.909 157.824 iso= 59.729
Orientation:
X 0.4510271 0.8921634 -0.0248819
Y 0.7332377 -0.3862899 -0.5595914
Z 0.5088586 -0.2341465 0.8283950
--------------
Nucleus 11C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.575 4.836 3.970
2.695 253.342 5.504
2.570 5.549 249.099
Paramagnetic contribution to the shielding tensor (ppm):
-260.220 28.586 13.754
30.862 -225.155 -99.260
15.339 -99.286 -143.437
Total shielding tensor (ppm):
8.355 33.422 17.724
33.556 28.188 -93.756
17.910 -93.736 105.662
Diagonalized sT*s matrix:
sDSO 269.975 255.756 245.286 iso= 257.006
sPSO -239.729 -312.251 -76.832 iso= -209.604
--------------- --------------- ---------------
Total 30.246 -56.495 168.454 iso= 47.402
Orientation:
X 0.8616623 -0.5068831 -0.0246491
Y 0.4082746 0.7212466 -0.5595669
Z 0.3014131 0.4720941 0.8284186
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.662 3.117 3.160
3.668 19.287 8.716
3.486 8.681 12.670
Paramagnetic contribution to the shielding tensor (ppm):
-13.163 -1.674 -1.968
0.754 3.639 -8.526
-0.277 -8.572 10.307
Total shielding tensor (ppm):
30.499 1.443 1.192
4.422 22.925 0.190
3.209 0.109 22.977
Diagonalized sT*s matrix:
sDSO 24.464 6.654 44.501 iso= 25.206
sPSO -2.874 16.164 -12.507 iso= 0.261
--------------- --------------- ---------------
Total 21.589 22.818 31.994 iso= 25.467
Orientation:
X 0.3484158 0.0215147 0.9370932
Y -0.7783267 0.5637257 0.2764431
Z -0.5223159 -0.8256818 0.2131564
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.532 1.713 1.114
1.990 37.430 1.905
1.314 1.914 35.991
Paramagnetic contribution to the shielding tensor (ppm):
-4.650 -3.924 -2.401
-3.146 -13.975 -0.684
-1.921 -0.709 -13.598
Total shielding tensor (ppm):
28.882 -2.211 -1.287
-1.157 23.455 1.221
-0.607 1.206 22.393
Diagonalized sT*s matrix:
sDSO 34.671 39.563 32.719 iso= 35.651
sPSO -13.074 -16.010 -3.139 iso= -10.741
--------------- --------------- ---------------
Total 21.597 23.553 29.580 iso= 24.910
Orientation:
X -0.0221903 0.3505812 -0.9362694
Y -0.5603866 0.7711893 0.3020494
Z 0.8279338 0.5313755 0.1793481
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.206 2.037 1.500
1.939 35.251 3.269
1.423 3.262 32.780
Paramagnetic contribution to the shielding tensor (ppm):
-6.158 -5.035 -3.310
-3.702 -13.640 -2.650
-2.381 -2.680 -11.803
Total shielding tensor (ppm):
28.049 -2.997 -1.810
-1.763 21.610 0.619
-0.957 0.583 20.977
Diagonalized sT*s matrix:
sDSO 30.522 38.755 32.960 iso= 34.079
sPSO -9.909 -17.841 -3.852 iso= -10.534
--------------- --------------- ---------------
Total 20.614 20.914 29.109 iso= 23.545
Orientation:
X 0.0237635 0.3730229 -0.9275178
Y 0.5574134 0.7652333 0.3220377
Z -0.8298949 0.5246636 0.1897433
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.306 3.353 2.269
4.207 36.830 3.820
2.836 3.799 34.014
Paramagnetic contribution to the shielding tensor (ppm):
-3.624 -5.047 -3.209
-5.297 -14.096 -2.593
-3.374 -2.583 -12.343
Total shielding tensor (ppm):
27.682 -1.694 -0.939
-1.091 22.733 1.227
-0.538 1.216 21.670
Diagonalized sT*s matrix:
sDSO 31.362 41.421 29.366 iso= 34.050
sPSO -10.496 -18.413 -1.155 iso= -10.021
--------------- --------------- ---------------
Total 20.866 23.009 28.211 iso= 24.029
Orientation:
X -0.0247758 0.3243391 -0.9456163
Y -0.5600709 0.7790180 0.2818714
Z 0.8280741 0.5365958 0.1623521
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.496 -5.643 -3.546
-5.830 33.864 6.153
-3.676 6.137 28.520
Paramagnetic contribution to the shielding tensor (ppm):
-6.592 7.254 4.792
6.859 -9.543 -4.383
4.516 -4.350 -5.543
Total shielding tensor (ppm):
26.905 1.611 1.246
1.030 24.321 1.770
0.840 1.787 22.977
Diagonalized sT*s matrix:
sDSO 24.489 42.808 28.584 iso= 31.960
sPSO -2.743 -18.390 -0.545 iso= -7.226
--------------- --------------- ---------------
Total 21.746 24.418 28.039 iso= 24.734
Orientation:
X -0.0243422 -0.5644125 -0.8251339
Y -0.5596183 0.6916335 -0.4565856
Z 0.8283929 0.4506457 -0.3326915
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.666 -7.534 -4.351
-7.957 28.027 13.148
-4.643 13.126 17.003
Paramagnetic contribution to the shielding tensor (ppm):
-4.120 3.082 1.644
5.104 -0.756 -7.824
2.981 -7.856 5.797
Total shielding tensor (ppm):
29.546 -4.452 -2.707
-2.853 27.271 5.324
-1.661 5.270 22.799
Diagonalized sT*s matrix:
sDSO 8.255 26.151 44.289 iso= 26.232
sPSO 11.026 -0.276 -9.829 iso= 0.307
--------------- --------------- ---------------
Total 19.281 25.875 34.460 iso= 26.539
Orientation:
X -0.0231856 0.7662162 -0.6421644
Y -0.5597423 0.5222688 0.6433692
Z 0.8283423 0.3743635 0.4167745
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.855 4.345 3.287
4.724 33.149 9.530
3.555 9.527 25.761
Paramagnetic contribution to the shielding tensor (ppm):
-3.786 -5.732 -4.042
-5.750 -9.595 -7.865
-4.054 -7.874 -3.621
Total shielding tensor (ppm):
27.069 -1.387 -0.755
-1.027 23.554 1.665
-0.498 1.652 22.140
Diagonalized sT*s matrix:
sDSO 19.229 42.438 28.098 iso= 29.922
sPSO 1.811 -18.391 -0.422 iso= -5.667
--------------- --------------- ---------------
Total 21.040 24.047 27.676 iso= 24.254
Orientation:
X -0.0256660 0.4114713 -0.9110613
Y -0.5591596 0.7495510 0.3542793
Z 0.8286626 0.5185216 0.2108402
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.886 -4.174 -2.856
-4.655 36.873 0.431
-3.160 0.447 36.173
Paramagnetic contribution to the shielding tensor (ppm):
-7.340 6.074 4.385
5.896 -15.068 1.299
4.250 1.305 -15.658
Total shielding tensor (ppm):
27.546 1.900 1.530
1.241 21.805 1.730
1.090 1.752 20.516
Diagonalized sT*s matrix:
sDSO 35.986 40.403 31.544 iso= 35.978
sPSO -16.686 -18.166 -3.214 iso= -12.689
--------------- --------------- ---------------
Total 19.299 22.237 28.330 iso= 23.289
Orientation:
X -0.0248615 -0.3647950 -0.9307559
Y -0.5599024 0.7763963 -0.2893407
Z 0.8281855 0.5139390 -0.2235519
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 O 119.138 171.567
1 C 8.121 -123.181
2 O -101.136 -329.015
3 C 62.548 109.056
4 C 30.063 154.402
5 C 46.969 181.737
6 C 40.556 160.547
7 C 62.436 124.526
8 C 13.639 143.862
9 O 183.490 49.531
10 C 59.729 147.143
11 C 47.402 181.578
12 H 25.467 9.791
13 H 24.910 7.005
14 H 23.545 8.345
15 H 24.029 6.274
16 H 24.734 4.957
17 H 26.539 11.882
18 H 24.254 5.133
19 H 23.289 7.562
NMR shielding tensor and spin rotation calculation done in 3.0 sec
Maximum memory used throughout the entire PROP-calculation: 121.9 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 ... 185.695 sec (= 3.095 min)
Startup calculation ... 5.669 sec (= 0.094 min) 3.1 %
SCF iterations ... 89.847 sec (= 1.497 min) 48.4 %
Property integrals ... 77.949 sec (= 1.299 min) 42.0 %
SCF Response ... 8.191 sec (= 0.137 min) 4.4 %
Property calculations ... 4.039 sec (= 0.067 min) 2.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 6 seconds 628 msec
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