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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 Aug 27 11:24:34 2026
* Host name: algochem-pc1
* Process ID: 17480
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2}
***********************************
***************************************
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)
---------------------------------
C -2.285980 0.353763 -0.195471
C -1.688450 -1.026040 -0.286331
C -0.165875 -0.994419 -0.478295
C 0.494296 0.025829 0.458387
C 2.001284 0.027558 0.444898
C 2.806276 -0.714844 -0.335323
C -0.050515 1.443806 0.165603
C -1.546332 1.465471 -0.008244
H -3.381900 0.441800 -0.290971
H -1.948883 -1.601622 0.633331
H -2.167820 -1.588275 -1.117447
H 0.261853 -2.004529 -0.311355
H 0.069295 -0.719647 -1.530399
H 0.177477 -0.222214 1.500654
H 2.466284 0.741720 1.150914
H 2.413180 -1.441547 -1.063906
H 3.901649 -0.623576 -0.271126
H 0.246351 2.139381 0.981597
H 0.442229 1.847665 -0.750394
H -2.044418 2.449723 0.023198
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.319876 0.668515 -0.369387
1 C 6.0000 0 12.011 -3.190708 -1.938935 -0.541087
2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847
3 C 6.0000 0 12.011 0.934084 0.048810 0.866226
4 C 6.0000 0 12.011 3.781879 0.052077 0.840735
5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669
6 C 6.0000 0 12.011 -0.095460 2.728398 0.312944
7 C 6.0000 0 12.011 -2.922144 2.769339 -0.015579
8 H 1.0000 0 1.008 -6.390865 0.834881 -0.549856
9 H 1.0000 0 1.008 -3.682855 -3.026627 1.196822
10 H 1.0000 0 1.008 -4.096586 -3.001405 -2.111669
11 H 1.0000 0 1.008 0.494830 -3.788011 -0.588376
12 H 1.0000 0 1.008 0.130949 -1.359936 -2.892035
13 H 1.0000 0 1.008 0.335383 -0.419924 2.835825
14 H 1.0000 0 1.008 4.660601 1.401648 2.174912
15 H 1.0000 0 1.008 4.560249 -2.724129 -2.010491
16 H 1.0000 0 1.008 7.373048 -1.178388 -0.512354
17 H 1.0000 0 1.008 0.465536 4.042844 1.854950
18 H 1.0000 0 1.008 0.835692 3.491581 -1.418039
19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506371122702 0.00000000 0.00000000
C 2 1 0 1.534954297548 112.46649250 0.00000000
C 3 2 1 1.534309258223 111.35539143 44.44974206
C 4 3 2 1.507049360408 115.18570659 173.92783773
C 5 4 3 1.344588285874 127.10131104 3.36610197
C 4 3 2 1.546997178054 110.02478611 299.54430011
C 1 2 3 1.348342608797 123.09318233 346.37372168
H 1 2 3 1.103590236351 117.50090020 166.22749559
H 2 1 3 1.115750052860 109.28216097 122.71574100
H 2 1 3 1.112051076876 109.70587608 237.03393442
H 3 2 1 1.109568572772 110.17027370 167.22043476
H 3 2 1 1.112531980529 109.45307368 284.12240027
H 4 3 2 1.117237713246 107.45046236 54.83269770
H 5 4 3 1.106666595909 114.53152326 182.10556208
H 6 5 4 1.101569291200 122.30286360 359.01220536
H 6 5 4 1.101041830160 121.06477020 179.17447512
H 7 4 3 1.112564699520 109.89378793 167.27427801
H 7 4 3 1.115772936321 109.36682303 281.98348063
H 8 1 2 1.103553470505 119.45438459 178.42574169
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846628877953 0.00000000 0.00000000
C 2 1 0 2.900643250452 112.46649250 0.00000000
C 3 2 1 2.899424302781 111.35539143 44.44974206
C 4 3 2 2.847910561472 115.18570659 173.92783773
C 5 4 3 2.540903623180 127.10131104 3.36610197
C 4 3 2 2.923400996470 110.02478611 299.54430011
C 1 2 3 2.547998265323 123.09318233 346.37372168
H 1 2 3 2.085483310773 117.50090020 166.22749559
H 2 1 3 2.108462033813 109.28216097 122.71574100
H 2 1 3 2.101471982228 109.70587608 237.03393442
H 3 2 1 2.096780729346 110.17027370 167.22043476
H 3 2 1 2.102380758429 109.45307368 284.12240027
H 4 3 2 2.111273304523 107.45046236 54.83269770
H 5 4 3 2.091296787826 114.53152326 182.10556208
H 6 5 4 2.081664277905 122.30286360 359.01220536
H 6 5 4 2.080667520994 121.06477020 179.17447512
H 7 4 3 2.102442588360 109.89378793 167.27427801
H 7 4 3 2.108505277288 109.36682303 281.98348063
H 8 1 2 2.085413833393 119.45438459 178.42574169
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
************************************************************
* 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 ... 972
Number of shells ... 292
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 ... 4252
# of shells in Aux-J ... 1004
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4252
# of shells in Aux-JK ... 1004
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4252
# of shells in Aux-C ... 1004
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 292
=> 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 ... 42778
Shell pairs after pre-screening ... 35790
Total number of primitive shell pairs ... 106558
Primitive shell pairs kept ... 65791
la=0 lb=0: 3628 shell pairs
la=1 lb=0: 8612 shell pairs
la=1 lb=1: 4956 shell pairs
la=2 lb=0: 4370 shell pairs
la=2 lb=1: 5000 shell pairs
la=2 lb=2: 1305 shell pairs
la=3 lb=0: 2120 shell pairs
la=3 lb=1: 2339 shell pairs
la=3 lb=2: 1215 shell pairs
la=3 lb=3: 298 shell pairs
la=4 lb=0: 637 shell pairs
la=4 lb=1: 730 shell pairs
la=4 lb=2: 375 shell pairs
la=4 lb=3: 173 shell pairs
la=4 lb=4: 32 shell pairs
Checking whether 4 symmetric matrices of dimension 972 fit in memory
:Max Core in MB = 4096.00
MB in use = 52.90
MB left = 4043.10
MB needed = 14.43
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093368055723 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.285e-06
Time for diagonalization ... 0.152 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.059 sec
Total time needed ... 0.235 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 ... 90421
Total number of batches ... 1423
Average number of points per batch ... 63
Average number of grid points per atom ... 4521
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 2.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 92.5 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 .... 4252
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 972
Nuclear Repulsion ENuc .... 360.0933680557 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.2 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 59.992342911
EX = -44.388791228
EC = -1.955030188
EX+EC = -46.343821417
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.6 sec
Maximum memory used throughout the entire GUESS-calculation: 89.0 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 -311.9994899988307679 0.00e+00 1.18e-03 2.08e-02 1.53e-01 0.700 4.4
2 -312.1084775283001136 -1.09e-01 8.77e-04 1.76e-02 7.49e-02 0.700 4.4
***Turning on AO-DIIS***
3 -312.1484878419387314 -4.00e-02 4.67e-04 9.12e-03 2.50e-02 0.700 4.4
4 -312.1717815084833774 -2.33e-02 1.01e-03 2.91e-02 1.47e-02 0.000 4.1
5 -312.2239102965348820 -5.21e-02 1.26e-04 2.17e-03 5.84e-03 0.000 3.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -312.2243499292391107 -4.40e-04 5.11e-05 8.54e-04 1.08e-03 4.5
*** Restarting incremental Fock matrix formation ***
7 -312.2243773903421697 -2.75e-05 5.24e-05 7.83e-04 2.65e-04 4.1
8 -312.2243777976472074 -4.07e-07 1.82e-05 3.17e-04 6.40e-04 3.3
9 -312.2243806616490929 -2.86e-06 1.70e-05 2.56e-04 3.11e-04 3.3
10 -312.2243808903496074 -2.29e-07 3.83e-06 1.25e-04 9.79e-05 3.1
11 -312.2243815581784929 -6.68e-07 4.63e-06 6.83e-05 3.59e-05 3.2
12 -312.2243815623231740 -4.14e-09 1.24e-06 4.32e-05 6.45e-05 3.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.22438145846729 Eh -8496.05735 eV
Components:
Nuclear Repulsion : 360.09336805572320 Eh 9798.63870 eV
Electronic Energy : -672.31774951419050 Eh -18294.69605 eV
One Electron Energy: -1132.61899454862260 Eh -30820.12971 eV
Two Electron Energy: 460.30124503443210 Eh 12525.43366 eV
Virial components:
Potential Energy : -622.63986461653155 Eh -16942.89208 eV
Kinetic Energy : 310.41548315806426 Eh 8446.83473 eV
Virial Ratio : 2.00582734560145
DFT components:
N(Alpha) : 30.000025096660 electrons
N(Beta) : 30.000025096660 electrons
N(Total) : 60.000050193320 electrons
E(X) : -45.979718012913 Eh
E(C) : -1.953964307577 Eh
E(XC) : -47.933682320490 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.1447e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3184e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2401e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0826e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.4511e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3731e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.999605 -272.1031
1 2.0000 -9.994829 -271.9731
2 2.0000 -9.993582 -271.9392
3 2.0000 -9.992751 -271.9166
4 2.0000 -9.988832 -271.8099
5 2.0000 -9.985893 -271.7300
6 2.0000 -9.985247 -271.7124
7 2.0000 -9.983277 -271.6588
8 2.0000 -0.780678 -21.2433
9 2.0000 -0.721263 -19.6266
10 2.0000 -0.686442 -18.6790
11 2.0000 -0.662261 -18.0210
12 2.0000 -0.571034 -15.5386
13 2.0000 -0.567987 -15.4557
14 2.0000 -0.497146 -13.5280
15 2.0000 -0.469639 -12.7795
16 2.0000 -0.446305 -12.1446
17 2.0000 -0.420591 -11.4449
18 2.0000 -0.398615 -10.8469
19 2.0000 -0.381180 -10.3724
20 2.0000 -0.374892 -10.2013
21 2.0000 -0.352730 -9.5983
22 2.0000 -0.347444 -9.4544
23 2.0000 -0.341870 -9.3028
24 2.0000 -0.319741 -8.7006
25 2.0000 -0.296314 -8.0631
26 2.0000 -0.279350 -7.6015
27 2.0000 -0.276106 -7.5132
28 2.0000 -0.229329 -6.2404
29 2.0000 -0.215102 -5.8532
30 0.0000 -0.022950 -0.6245
31 0.0000 -0.016698 -0.4544
32 0.0000 -0.003555 -0.0967
33 0.0000 0.007113 0.1936
34 0.0000 0.012709 0.3458
35 0.0000 0.015202 0.4137
36 0.0000 0.032848 0.8938
37 0.0000 0.036056 0.9811
38 0.0000 0.044918 1.2223
39 0.0000 0.046471 1.2645
40 0.0000 0.058325 1.5871
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.177493
1 C : -0.197472
2 C : -0.265087
3 C : -0.137519
4 C : -0.104498
5 C : -0.265114
6 C : -0.114421
7 C : -0.176735
8 H : 0.114039
9 H : 0.121369
10 H : 0.115288
11 H : 0.132521
12 H : 0.149927
13 H : 0.136282
14 H : 0.095763
15 H : 0.094610
16 H : 0.122572
17 H : 0.115727
18 H : 0.129310
19 H : 0.110932
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.250836 s : 3.250836
pz : 0.968886 p : 2.833449
px : 0.976914
py : 0.887649
dz2 : 0.005806 d : 0.084346
dxz : 0.006408
dyz : 0.026572
dx2y2 : 0.034409
dxy : 0.011151
f0 : 0.000984 f : 0.008282
f+1 : 0.000865
f-1 : 0.000758
f+2 : 0.000603
f-2 : 0.000899
f+3 : 0.001517
f-3 : 0.002656
g0 : 0.000027 g : 0.000581
g+1 : 0.000022
g-1 : 0.000056
g+2 : 0.000030
g-2 : 0.000053
g+3 : 0.000085
g-3 : 0.000013
g+4 : 0.000160
g-4 : 0.000135
1 C s : 3.286310 s : 3.286310
pz : 1.007775 p : 2.803370
px : 0.875737
py : 0.919858
dz2 : 0.014596 d : 0.100302
dxz : 0.019988
dyz : 0.027520
dx2y2 : 0.012022
dxy : 0.026175
f0 : 0.000709 f : 0.007026
f+1 : 0.000783
f-1 : 0.000740
f+2 : 0.001077
f-2 : 0.000728
f+3 : 0.001134
f-3 : 0.001854
g0 : 0.000040 g : 0.000465
g+1 : 0.000034
g-1 : 0.000063
g+2 : 0.000053
g-2 : 0.000046
g+3 : 0.000056
g-3 : 0.000010
g+4 : 0.000079
g-4 : 0.000083
2 C s : 3.315890 s : 3.315890
pz : 1.035815 p : 2.837029
px : 0.835905
py : 0.965309
dz2 : 0.032679 d : 0.104365
dxz : 0.019129
dyz : 0.009194
dx2y2 : 0.017139
dxy : 0.026223
f0 : 0.000977 f : 0.007348
f+1 : 0.000814
f-1 : 0.000946
f+2 : 0.001240
f-2 : 0.000877
f+3 : 0.000949
f-3 : 0.001545
g0 : 0.000049 g : 0.000455
g+1 : 0.000052
g-1 : 0.000064
g+2 : 0.000045
g-2 : 0.000032
g+3 : 0.000049
g-3 : 0.000026
g+4 : 0.000052
g-4 : 0.000085
3 C s : 3.413293 s : 3.413293
pz : 0.992131 p : 2.595483
px : 0.783816
py : 0.819535
dz2 : 0.036178 d : 0.119083
dxz : 0.024415
dyz : 0.017813
dx2y2 : 0.020011
dxy : 0.020667
f0 : 0.001207 f : 0.009130
f+1 : 0.000947
f-1 : 0.001075
f+2 : 0.001491
f-2 : 0.000903
f+3 : 0.001283
f-3 : 0.002226
g0 : 0.000049 g : 0.000530
g+1 : 0.000063
g-1 : 0.000063
g+2 : 0.000051
g-2 : 0.000040
g+3 : 0.000063
g-3 : 0.000032
g+4 : 0.000085
g-4 : 0.000084
4 C s : 3.232300 s : 3.232300
pz : 0.951930 p : 2.790857
px : 0.888001
py : 0.950927
dz2 : 0.010375 d : 0.072436
dxz : 0.025414
dyz : 0.009879
dx2y2 : 0.006136
dxy : 0.020634
f0 : 0.000951 f : 0.008327
f+1 : 0.000912
f-1 : 0.000859
f+2 : 0.001716
f-2 : 0.001148
f+3 : 0.000973
f-3 : 0.001768
g0 : 0.000041 g : 0.000577
g+1 : 0.000063
g-1 : 0.000030
g+2 : 0.000039
g-2 : 0.000099
g+3 : 0.000109
g-3 : 0.000056
g+4 : 0.000073
g-4 : 0.000067
5 C s : 3.246414 s : 3.246414
pz : 0.976142 p : 2.954478
px : 1.003932
py : 0.974404
dz2 : 0.011457 d : 0.058176
dxz : 0.008924
dyz : 0.009685
dx2y2 : 0.018824
dxy : 0.009287
f0 : 0.000590 f : 0.005576
f+1 : 0.000759
f-1 : 0.000798
f+2 : 0.000954
f-2 : 0.001068
f+3 : 0.000711
f-3 : 0.000697
g0 : 0.000037 g : 0.000470
g+1 : 0.000041
g-1 : 0.000029
g+2 : 0.000033
g-2 : 0.000090
g+3 : 0.000087
g-3 : 0.000057
g+4 : 0.000059
g-4 : 0.000036
6 C s : 3.232679 s : 3.232679
pz : 1.016915 p : 2.769570
px : 0.860368
py : 0.892286
dz2 : 0.015207 d : 0.104539
dxz : 0.024937
dyz : 0.026749
dx2y2 : 0.014808
dxy : 0.022838
f0 : 0.000672 f : 0.007176
f+1 : 0.000873
f-1 : 0.000782
f+2 : 0.001077
f-2 : 0.000762
f+3 : 0.001116
f-3 : 0.001893
g0 : 0.000041 g : 0.000458
g+1 : 0.000046
g-1 : 0.000043
g+2 : 0.000060
g-2 : 0.000042
g+3 : 0.000055
g-3 : 0.000020
g+4 : 0.000076
g-4 : 0.000074
7 C s : 3.260861 s : 3.260861
pz : 0.972919 p : 2.821685
px : 0.901047
py : 0.947719
dz2 : 0.006388 d : 0.085264
dxz : 0.020802
dyz : 0.012528
dx2y2 : 0.014616
dxy : 0.030929
f0 : 0.000963 f : 0.008344
f+1 : 0.000759
f-1 : 0.000922
f+2 : 0.000837
f-2 : 0.000674
f+3 : 0.001528
f-3 : 0.002661
g0 : 0.000028 g : 0.000581
g+1 : 0.000038
g-1 : 0.000038
g+2 : 0.000031
g-2 : 0.000052
g+3 : 0.000088
g-3 : 0.000011
g+4 : 0.000134
g-4 : 0.000161
8 H s : 0.838469 s : 0.838469
pz : 0.017725 p : 0.042583
px : 0.015329
py : 0.009530
dz2 : 0.000603 d : 0.004829
dxz : 0.001285
dyz : 0.000051
dx2y2 : 0.001276
dxy : 0.001614
f0 : 0.000002 f : 0.000080
f+1 : 0.000030
f-1 : -0.000000
f+2 : 0.000002
f-2 : 0.000000
f+3 : 0.000048
f-3 : -0.000002
9 H s : 0.831297 s : 0.831297
pz : 0.010409 p : 0.041732
px : 0.014391
py : 0.016932
dz2 : 0.001473 d : 0.005517
dxz : 0.001258
dyz : 0.001305
dx2y2 : 0.000886
dxy : 0.000595
f0 : 0.000005 f : 0.000085
f+1 : 0.000009
f-1 : 0.000044
f+2 : 0.000011
f-2 : 0.000012
f+3 : 0.000002
f-3 : 0.000002
10 H s : 0.838312 s : 0.838312
pz : 0.011296 p : 0.040622
px : 0.013832
py : 0.015494
dz2 : 0.001542 d : 0.005692
dxz : 0.001034
dyz : 0.001229
dx2y2 : 0.001163
dxy : 0.000724
f0 : 0.000003 f : 0.000087
f+1 : 0.000017
f-1 : 0.000025
f+2 : 0.000002
f-2 : 0.000032
f+3 : 0.000004
f-3 : 0.000003
11 H s : 0.824701 s : 0.824701
pz : 0.012045 p : 0.037191
px : 0.014334
py : 0.010812
dz2 : 0.000639 d : 0.005502
dxz : 0.000268
dyz : 0.001346
dx2y2 : 0.001731
dxy : 0.001519
f0 : 0.000004 f : 0.000085
f+1 : 0.000004
f-1 : 0.000022
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000042
f-3 : 0.000007
12 H s : 0.802267 s : 0.802267
pz : 0.014907 p : 0.042425
px : 0.014671
py : 0.012847
dz2 : 0.001684 d : 0.005300
dxz : 0.001579
dyz : 0.001344
dx2y2 : 0.000496
dxy : 0.000197
f0 : 0.000038 f : 0.000081
f+1 : 0.000016
f-1 : 0.000023
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.808220 s : 0.808220
pz : 0.018277 p : 0.049064
px : 0.014947
py : 0.015840
dz2 : 0.001965 d : 0.006354
dxz : 0.001538
dyz : 0.001860
dx2y2 : 0.000732
dxy : 0.000260
f0 : 0.000031 f : 0.000080
f+1 : 0.000025
f-1 : 0.000018
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000001
14 H s : 0.855563 s : 0.855563
pz : 0.015519 p : 0.043639
px : 0.011944
py : 0.016176
dz2 : 0.001048 d : 0.004955
dxz : 0.000942
dyz : 0.001141
dx2y2 : 0.000878
dxy : 0.000947
f0 : 0.000009 f : 0.000080
f+1 : 0.000006
f-1 : 0.000013
f+2 : 0.000004
f-2 : 0.000038
f+3 : 0.000011
f-3 : -0.000001
15 H s : 0.854137 s : 0.854137
pz : 0.016447 p : 0.046523
px : 0.013317
py : 0.016759
dz2 : 0.001060 d : 0.004642
dxz : 0.000756
dyz : 0.001239
dx2y2 : 0.000840
dxy : 0.000748
f0 : 0.000007 f : 0.000087
f+1 : 0.000006
f-1 : 0.000021
f+2 : 0.000013
f-2 : 0.000032
f+3 : 0.000010
f-3 : -0.000001
16 H s : 0.830435 s : 0.830435
pz : 0.014405 p : 0.042528
px : 0.013659
py : 0.014464
dz2 : 0.000390 d : 0.004379
dxz : 0.001381
dyz : 0.000063
dx2y2 : 0.001178
dxy : 0.001367
f0 : -0.000000 f : 0.000085
f+1 : 0.000031
f-1 : 0.000000
f+2 : 0.000001
f-2 : -0.000000
f+3 : 0.000050
f-3 : 0.000002
17 H s : 0.837404 s : 0.837404
pz : 0.011296 p : 0.041148
px : 0.014838
py : 0.015014
dz2 : 0.001487 d : 0.005636
dxz : 0.001041
dyz : 0.001191
dx2y2 : 0.001119
dxy : 0.000798
f0 : 0.000004 f : 0.000086
f+1 : 0.000006
f-1 : 0.000033
f+2 : 0.000017
f-2 : 0.000018
f+3 : 0.000005
f-3 : 0.000003
18 H s : 0.820374 s : 0.820374
pz : 0.012188 p : 0.044613
px : 0.015250
py : 0.017174
dz2 : 0.001495 d : 0.005618
dxz : 0.001150
dyz : 0.001455
dx2y2 : 0.000939
dxy : 0.000579
f0 : 0.000004 f : 0.000085
f+1 : 0.000031
f-1 : 0.000022
f+2 : 0.000003
f-2 : 0.000021
f+3 : 0.000001
f-3 : 0.000002
19 H s : 0.841200 s : 0.841200
pz : 0.017715 p : 0.042957
px : 0.011343
py : 0.013899
dz2 : 0.000591 d : 0.004831
dxz : 0.000216
dyz : 0.001112
dx2y2 : 0.001319
dxy : 0.001593
f0 : 0.000001 f : 0.000080
f+1 : 0.000007
f-1 : 0.000026
f+2 : 0.000000
f-2 : -0.000001
f+3 : 0.000053
f-3 : -0.000006
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.085979
1 C : 0.095682
2 C : 0.113044
3 C : -0.055242
4 C : 0.076700
5 C : 0.222319
6 C : 0.100787
7 C : 0.088266
8 H : -0.077485
9 H : -0.048626
10 H : -0.050332
11 H : -0.046870
12 H : -0.039729
13 H : -0.031998
14 H : -0.069935
15 H : -0.098888
16 H : -0.097997
17 H : -0.045485
18 H : -0.042619
19 H : -0.077570
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.557636 s : 2.557636
pz : 0.787500 p : 2.753837
px : 0.984120
py : 0.982216
dz2 : 0.043857 d : 0.546642
dxz : 0.022457
dyz : 0.118045
dx2y2 : 0.220895
dxy : 0.141388
f0 : 0.002970 f : 0.053021
f+1 : 0.004050
f-1 : 0.004487
f+2 : 0.003821
f-2 : 0.008032
f+3 : 0.011404
f-3 : 0.018256
g0 : 0.000181 g : 0.002886
g+1 : 0.000190
g-1 : 0.000434
g+2 : 0.000390
g-2 : 0.000370
g+3 : 0.000165
g-3 : 0.000096
g+4 : 0.000680
g-4 : 0.000380
1 C s : 2.494672 s : 2.494672
pz : 0.946237 p : 2.763859
px : 0.896058
py : 0.921565
dz2 : 0.076755 d : 0.583437
dxz : 0.103634
dyz : 0.132058
dx2y2 : 0.129242
dxy : 0.141747
f0 : 0.005033 f : 0.060511
f+1 : 0.007489
f-1 : 0.008963
f+2 : 0.007976
f-2 : 0.008048
f+3 : 0.009089
f-3 : 0.013913
g0 : 0.000114 g : 0.001839
g+1 : 0.000159
g-1 : 0.000167
g+2 : 0.000152
g-2 : 0.000275
g+3 : 0.000288
g-3 : 0.000053
g+4 : 0.000322
g-4 : 0.000309
2 C s : 2.486458 s : 2.486458
pz : 0.927329 p : 2.755259
px : 0.897184
py : 0.930746
dz2 : 0.150765 d : 0.583593
dxz : 0.105377
dyz : 0.066433
dx2y2 : 0.136150
dxy : 0.124867
f0 : 0.008594 f : 0.059861
f+1 : 0.007328
f-1 : 0.008108
f+2 : 0.009260
f-2 : 0.007217
f+3 : 0.009361
f-3 : 0.009993
g0 : 0.000134 g : 0.001785
g+1 : 0.000250
g-1 : 0.000192
g+2 : 0.000139
g-2 : 0.000183
g+3 : 0.000198
g-3 : 0.000203
g+4 : 0.000103
g-4 : 0.000383
3 C s : 2.496245 s : 2.496245
pz : 0.931841 p : 2.755214
px : 0.926304
py : 0.897070
dz2 : 0.159092 d : 0.727967
dxz : 0.113357
dyz : 0.122285
dx2y2 : 0.184178
dxy : 0.149055
f0 : 0.010052 f : 0.073479
f+1 : 0.008789
f-1 : 0.008749
f+2 : 0.011122
f-2 : 0.008426
f+3 : 0.010524
f-3 : 0.015816
g0 : 0.000139 g : 0.002336
g+1 : 0.000337
g-1 : 0.000266
g+2 : 0.000148
g-2 : 0.000231
g+3 : 0.000276
g-3 : 0.000245
g+4 : 0.000349
g-4 : 0.000345
4 C s : 2.560847 s : 2.560847
pz : 0.893389 p : 2.748282
px : 0.966913
py : 0.887980
dz2 : 0.073630 d : 0.559001
dxz : 0.141496
dyz : 0.077013
dx2y2 : 0.132061
dxy : 0.134800
f0 : 0.005879 f : 0.052289
f+1 : 0.006615
f-1 : 0.004122
f+2 : 0.010033
f-2 : 0.007135
f+3 : 0.007498
f-3 : 0.011007
g0 : 0.000307 g : 0.002881
g+1 : 0.000290
g-1 : 0.000238
g+2 : 0.000169
g-2 : 0.000435
g+3 : 0.000534
g-3 : 0.000238
g+4 : 0.000292
g-4 : 0.000378
5 C s : 2.568773 s : 2.568773
pz : 0.904237 p : 2.800530
px : 0.998104
py : 0.898189
dz2 : 0.059655 d : 0.368296
dxz : 0.060269
dyz : 0.077919
dx2y2 : 0.113138
dxy : 0.057317
f0 : 0.002801 f : 0.037708
f+1 : 0.006504
f-1 : 0.004014
f+2 : 0.006110
f-2 : 0.006775
f+3 : 0.006871
f-3 : 0.004633
g0 : 0.000302 g : 0.002375
g+1 : 0.000147
g-1 : 0.000253
g+2 : 0.000188
g-2 : 0.000388
g+3 : 0.000381
g-3 : 0.000289
g+4 : 0.000270
g-4 : 0.000156
6 C s : 2.492527 s : 2.492527
pz : 0.944695 p : 2.761475
px : 0.919430
py : 0.897350
dz2 : 0.078248 d : 0.583042
dxz : 0.107742
dyz : 0.130701
dx2y2 : 0.139200
dxy : 0.127151
f0 : 0.004903 f : 0.060329
f+1 : 0.008218
f-1 : 0.008611
f+2 : 0.008312
f-2 : 0.007669
f+3 : 0.009222
f-3 : 0.013394
g0 : 0.000151 g : 0.001839
g+1 : 0.000193
g-1 : 0.000088
g+2 : 0.000160
g-2 : 0.000276
g+3 : 0.000266
g-3 : 0.000088
g+4 : 0.000293
g-4 : 0.000323
7 C s : 2.557156 s : 2.557156
pz : 0.789769 p : 2.753722
px : 0.950332
py : 1.013621
dz2 : 0.044924 d : 0.544989
dxz : 0.096772
dyz : 0.042693
dx2y2 : 0.180312
dxy : 0.180289
f0 : 0.002827 f : 0.052977
f+1 : 0.004146
f-1 : 0.004608
f+2 : 0.006512
f-2 : 0.005354
f+3 : 0.011445
f-3 : 0.018085
g0 : 0.000192 g : 0.002889
g+1 : 0.000299
g-1 : 0.000304
g+2 : 0.000358
g-2 : 0.000410
g+3 : 0.000181
g-3 : 0.000086
g+4 : 0.000378
g-4 : 0.000682
8 H s : 0.778342 s : 0.778342
pz : 0.065348 p : 0.234430
px : 0.117541
py : 0.051542
dz2 : 0.005767 d : 0.063029
dxz : 0.018795
dyz : 0.000233
dx2y2 : 0.016875
dxy : 0.021358
f0 : 0.000187 f : 0.001685
f+1 : 0.000211
f-1 : 0.000036
f+2 : 0.000333
f-2 : 0.000016
f+3 : 0.000355
f-3 : 0.000548
9 H s : 0.745714 s : 0.745714
pz : 0.101559 p : 0.236103
px : 0.058469
py : 0.076075
dz2 : 0.020439 d : 0.065146
dxz : 0.014621
dyz : 0.016078
dx2y2 : 0.007996
dxy : 0.006012
f0 : 0.000447 f : 0.001663
f+1 : 0.000201
f-1 : 0.000317
f+2 : 0.000308
f-2 : 0.000275
f+3 : 0.000036
f-3 : 0.000080
10 H s : 0.749404 s : 0.749404
pz : 0.093602 p : 0.233743
px : 0.066285
py : 0.073856
dz2 : 0.019792 d : 0.065498
dxz : 0.012680
dyz : 0.014224
dx2y2 : 0.010962
dxy : 0.007840
f0 : 0.000375 f : 0.001687
f+1 : 0.000209
f-1 : 0.000246
f+2 : 0.000353
f-2 : 0.000292
f+3 : 0.000079
f-3 : 0.000132
11 H s : 0.746769 s : 0.746769
pz : 0.062433 p : 0.232774
px : 0.066432
py : 0.103909
dz2 : 0.006967 d : 0.065627
dxz : 0.002803
dyz : 0.018800
dx2y2 : 0.019338
dxy : 0.017719
f0 : 0.000171 f : 0.001700
f+1 : 0.000074
f-1 : 0.000254
f+2 : 0.000206
f-2 : 0.000145
f+3 : 0.000334
f-3 : 0.000516
12 H s : 0.740610 s : 0.740610
pz : 0.110739 p : 0.231610
px : 0.057882
py : 0.062989
dz2 : 0.021740 d : 0.065815
dxz : 0.019066
dyz : 0.019610
dx2y2 : 0.003605
dxy : 0.001794
f0 : 0.000563 f : 0.001694
f+1 : 0.000417
f-1 : 0.000422
f+2 : 0.000178
f-2 : 0.000098
f+3 : 0.000005
f-3 : 0.000011
13 H s : 0.729426 s : 0.729426
pz : 0.111306 p : 0.232860
px : 0.062407
py : 0.059147
dz2 : 0.022310 d : 0.067977
dxz : 0.018617
dyz : 0.020174
dx2y2 : 0.004833
dxy : 0.002043
f0 : 0.000553 f : 0.001736
f+1 : 0.000384
f-1 : 0.000440
f+2 : 0.000216
f-2 : 0.000119
f+3 : 0.000012
f-3 : 0.000012
14 H s : 0.771883 s : 0.771883
pz : 0.084161 p : 0.233145
px : 0.062693
py : 0.086291
dz2 : 0.014546 d : 0.063241
dxz : 0.010732
dyz : 0.014525
dx2y2 : 0.012318
dxy : 0.011120
f0 : 0.000196 f : 0.001666
f+1 : 0.000143
f-1 : 0.000331
f+2 : 0.000331
f-2 : 0.000322
f+3 : 0.000137
f-3 : 0.000205
15 H s : 0.783849 s : 0.783849
pz : 0.089505 p : 0.251156
px : 0.072225
py : 0.089426
dz2 : 0.015438 d : 0.062253
dxz : 0.010180
dyz : 0.014725
dx2y2 : 0.011764
dxy : 0.010146
f0 : 0.000216 f : 0.001630
f+1 : 0.000118
f-1 : 0.000366
f+2 : 0.000336
f-2 : 0.000295
f+3 : 0.000118
f-3 : 0.000181
16 H s : 0.791827 s : 0.791827
pz : 0.062361 p : 0.242679
px : 0.117254
py : 0.063063
dz2 : 0.005346 d : 0.061855
dxz : 0.020061
dyz : 0.000386
dx2y2 : 0.016033
dxy : 0.020030
f0 : 0.000205 f : 0.001636
f+1 : 0.000200
f-1 : 0.000034
f+2 : 0.000333
f-2 : 0.000021
f+3 : 0.000337
f-3 : 0.000506
17 H s : 0.746149 s : 0.746149
pz : 0.092498 p : 0.232218
px : 0.061984
py : 0.077736
dz2 : 0.019221 d : 0.065433
dxz : 0.011857
dyz : 0.014798
dx2y2 : 0.010724
dxy : 0.008832
f0 : 0.000346 f : 0.001686
f+1 : 0.000120
f-1 : 0.000344
f+2 : 0.000331
f-2 : 0.000316
f+3 : 0.000079
f-3 : 0.000149
18 H s : 0.740384 s : 0.740384
pz : 0.100632 p : 0.235099
px : 0.071328
py : 0.063140
dz2 : 0.020232 d : 0.065468
dxz : 0.014545
dyz : 0.016387
dx2y2 : 0.008463
dxy : 0.005842
f0 : 0.000425 f : 0.001668
f+1 : 0.000269
f-1 : 0.000270
f+2 : 0.000328
f-2 : 0.000258
f+3 : 0.000052
f-3 : 0.000065
19 H s : 0.777929 s : 0.777929
pz : 0.065167 p : 0.234835
px : 0.065566
py : 0.104102
dz2 : 0.005597 d : 0.063120
dxz : 0.003268
dyz : 0.015820
dx2y2 : 0.020057
dxy : 0.018378
f0 : 0.000196 f : 0.001686
f+1 : 0.000071
f-1 : 0.000164
f+2 : 0.000150
f-2 : 0.000195
f+3 : 0.000360
f-3 : 0.000550
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.1775 6.0000 -0.1775 3.8523 3.8523 -0.0000
1 C 6.1975 6.0000 -0.1975 3.7935 3.7935 0.0000
2 C 6.2651 6.0000 -0.2651 3.6819 3.6819 0.0000
3 C 6.1375 6.0000 -0.1375 3.5303 3.5303 -0.0000
4 C 6.1045 6.0000 -0.1045 3.7401 3.7401 -0.0000
5 C 6.2651 6.0000 -0.2651 3.9020 3.9020 0.0000
6 C 6.1144 6.0000 -0.1144 3.7060 3.7060 0.0000
7 C 6.1767 6.0000 -0.1767 3.8435 3.8435 -0.0000
8 H 0.8860 1.0000 0.1140 1.0138 1.0138 -0.0000
9 H 0.8786 1.0000 0.1214 0.9967 0.9967 0.0000
10 H 0.8847 1.0000 0.1153 0.9977 0.9977 -0.0000
11 H 0.8675 1.0000 0.1325 0.9877 0.9877 -0.0000
12 H 0.8501 1.0000 0.1499 1.0145 1.0145 -0.0000
13 H 0.8637 1.0000 0.1363 1.0294 1.0294 -0.0000
14 H 0.9042 1.0000 0.0958 1.0197 1.0197 -0.0000
15 H 0.9054 1.0000 0.0946 1.0365 1.0365 0.0000
16 H 0.8774 1.0000 0.1226 1.0192 1.0192 0.0000
17 H 0.8843 1.0000 0.1157 1.0048 1.0048 -0.0000
18 H 0.8707 1.0000 0.1293 1.0110 1.0110 0.0000
19 H 0.8891 1.0000 0.1109 1.0142 1.0142 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9740 B( 0-C , 7-C ) : 1.7973 B( 0-C , 8-H ) : 1.0099
B( 1-C , 2-C ) : 0.8758 B( 1-C , 9-H ) : 0.9661 B( 1-C , 10-H ) : 0.9776
B( 2-C , 3-C ) : 0.7971 B( 2-C , 11-H ) : 0.9848 B( 2-C , 12-H ) : 0.9754
B( 3-C , 4-C ) : 0.9312 B( 3-C , 6-C ) : 0.7941 B( 3-C , 13-H ) : 0.9750
B( 4-C , 5-C ) : 1.8263 B( 4-C , 14-H ) : 1.0132 B( 5-C , 15-H ) : 1.0075
B( 5-C , 16-H ) : 0.9981 B( 6-C , 7-C ) : 0.9757 B( 6-C , 17-H ) : 0.9741
B( 6-C , 18-H ) : 0.9668 B( 7-C , 19-H ) : 1.0101
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 49 sec
Total time .... 49.200 sec
Sum of individual times .... 46.845 sec ( 95.2%)
SCF preparation .... 0.600 sec ( 1.2%)
Fock matrix formation .... 40.670 sec ( 82.7%)
Startup .... 0.091 sec ( 0.2% of F)
Split-RI-J .... 25.136 sec ( 61.8% of F)
XC integration .... 17.438 sec ( 42.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.212 sec ( 7.0% of XC)
Density eval. .... 5.932 sec ( 34.0% of XC)
XC-Functional eval. .... 0.100 sec ( 0.6% of XC)
XC-Potential eval. .... 9.415 sec ( 54.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.355 sec ( 0.7%)
Total Energy calculation .... 0.148 sec ( 0.3%)
Population analysis .... 0.256 sec ( 0.5%)
Orbital Transformation .... 0.695 sec ( 1.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.635 sec ( 5.4%)
SOSCF solution .... 1.484 sec ( 3.0%)
Finished LeanSCF after 49.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 110.9 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 ... 972
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 ... ( -0.0837, 0.1117, -0.0677)
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 ( 16.7 sec)
DFT XC-terms ... done ( 33.5 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 30 NV= 942
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.2 sec)
Recalculating density on grid ... done ( 0.7 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 7.0 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 59.0 sec)
Property integrals calculated in 59.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 228.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.224381458467
------------------------- --------------------
************************************************************
* 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 ... 972
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 ... -0.083663 0.111690 -0.067673
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 ... 972
Dimension of the CPSCF-problem ... 28260
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 = 1.3098e-01 ( 2.1 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.6020e-03 ( 1.7 sec 0/ 3 done)
ITERATION 2: ||err||_max = 1.7478e-05 ( 1.6 sec 3/ 3 done)
CP-SCF equations solved in 5.5 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 135.9 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 ... 972
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 ... -0.083663 0.111690 -0.067673
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 : -312.2243814584672918 Eh
Basis : AO
X Y Z
Electronic contribution: -0.988546733 1.183837631 0.625323386
Nuclear contribution : 0.906808776 -1.210594103 -0.578079231
-----------------------------------------
Total Dipole Moment : -0.081737956 -0.026756472 0.047244155
-----------------------------------------
Magnitude (a.u.) : 0.098127532
Magnitude (Debye) : 0.249420365
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.137295 0.048628 0.038361
Rotational constants in MHz : 4115.989600 1457.821684 1150.023012
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.073774 -0.027250 0.058685
x,y,z [Debye]: -0.187518 -0.069265 0.149165
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.7 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 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.066 0.215 4.060
-1.093 267.798 3.534
3.898 4.675 225.779
Paramagnetic contribution to the shielding tensor (ppm):
-307.222 43.001 -19.251
50.889 -237.293 -12.875
-15.811 -13.645 -78.222
Total shielding tensor (ppm):
-45.155 43.217 -15.191
49.795 30.506 -9.340
-11.913 -8.970 147.557
Diagonalized sT*s matrix:
sDSO 267.840 262.820 224.984 iso= 251.881
sPSO -221.522 -326.115 -75.100 iso= -207.579
--------------- --------------- ---------------
Total 46.318 -63.295 149.884 iso= 44.302
Orientation:
X 0.2367260 0.9679956 -0.0833390
Y 0.9628608 -0.2452014 -0.1130283
Z 0.1298457 0.0534871 0.9900905
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.182 -1.171 -0.189
-0.198 245.281 0.037
-0.895 0.141 233.962
Paramagnetic contribution to the shielding tensor (ppm):
-99.164 -5.675 -0.236
-10.869 -100.947 0.488
-2.238 -2.098 -84.514
Total shielding tensor (ppm):
150.018 -6.847 -0.425
-11.066 144.334 0.525
-3.134 -1.957 149.448
Diagonalized sT*s matrix:
sDSO 245.675 234.361 248.389 iso= 242.808
sPSO -108.118 -84.833 -91.674 iso= -94.875
--------------- --------------- ---------------
Total 137.557 149.528 156.715 iso= 147.933
Orientation:
X -0.5845362 0.0317224 0.8107473
Y -0.7987698 -0.1978988 -0.5681574
Z -0.1424226 0.9797090 -0.1410179
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
254.036 2.608 1.529
2.022 249.293 5.400
3.784 2.384 242.811
Paramagnetic contribution to the shielding tensor (ppm):
-105.781 3.092 -0.355
2.029 -99.275 -4.128
-1.136 -8.135 -89.487
Total shielding tensor (ppm):
148.255 5.700 1.174
4.052 150.018 1.273
2.648 -5.751 153.324
Diagonalized sT*s matrix:
sDSO 249.464 254.049 242.627 iso= 248.713
sPSO -106.126 -100.394 -88.023 iso= -98.181
--------------- --------------- ---------------
Total 143.338 153.655 154.604 iso= 150.532
Orientation:
X -0.7308059 -0.6250353 -0.2743240
Y 0.6189015 -0.4372505 -0.6525128
Z 0.2878952 -0.6466397 0.7063805
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
254.764 -1.012 5.042
-2.114 245.331 1.923
4.126 -1.395 232.683
Paramagnetic contribution to the shielding tensor (ppm):
-112.999 7.794 -1.033
9.419 -115.377 -8.556
-12.205 -7.802 -93.014
Total shielding tensor (ppm):
141.765 6.782 4.009
7.305 129.955 -6.633
-8.080 -9.197 139.669
Diagonalized sT*s matrix:
sDSO 244.168 247.534 241.075 iso= 244.259
sPSO -120.250 -108.812 -92.327 iso= -107.130
--------------- --------------- ---------------
Total 123.918 138.723 148.748 iso= 137.129
Orientation:
X 0.3054170 0.6746278 -0.6720102
Y -0.8674374 -0.0939871 -0.4885885
Z -0.3927757 0.7321500 0.5564922
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.695 -3.925 -5.007
-5.082 245.496 13.965
-1.077 12.354 250.591
Paramagnetic contribution to the shielding tensor (ppm):
-291.836 -48.601 -38.165
-39.581 -188.136 -102.308
-39.655 -101.603 -204.230
Total shielding tensor (ppm):
-21.141 -52.526 -43.172
-44.663 57.360 -88.342
-40.731 -89.250 46.360
Diagonalized sT*s matrix:
sDSO 272.229 259.837 234.715 iso= 255.594
sPSO -237.697 -352.576 -93.929 iso= -228.067
--------------- --------------- ---------------
Total 34.532 -92.739 140.786 iso= 27.526
Orientation:
X 0.7864551 0.6173844 0.0180275
Y -0.3925026 0.5220995 -0.7572013
Z -0.4768964 0.5884289 0.6529328
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
263.993 -6.208 -5.959
-5.480 248.194 16.729
-4.727 16.394 247.604
Paramagnetic contribution to the shielding tensor (ppm):
-267.287 -36.358 -32.656
-31.047 -148.604 -79.997
-28.591 -80.782 -148.409
Total shielding tensor (ppm):
-3.294 -42.566 -38.614
-36.527 99.590 -63.269
-33.318 -64.389 99.195
Diagonalized sT*s matrix:
sDSO 257.530 270.889 231.373 iso= 253.264
sPSO -296.561 -199.630 -68.109 iso= -188.100
--------------- --------------- ---------------
Total -39.031 71.258 163.264 iso= 65.164
Orientation:
X 0.8826886 -0.4697176 0.0150422
Y 0.3372327 0.6107825 -0.7163930
Z 0.3273148 0.6374246 0.6975348
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
251.357 -4.077 2.466
-3.988 248.361 -4.331
2.197 -2.462 239.022
Paramagnetic contribution to the shielding tensor (ppm):
-105.799 -8.719 -3.094
-10.329 -110.547 2.279
-1.980 -2.656 -98.885
Total shielding tensor (ppm):
145.559 -12.797 -0.628
-14.317 137.814 -2.052
0.217 -5.118 140.137
Diagonalized sT*s matrix:
sDSO 244.622 239.252 254.866 iso= 246.247
sPSO -117.715 -98.690 -98.826 iso= -105.077
--------------- --------------- ---------------
Total 126.907 140.563 156.040 iso= 141.170
Orientation:
X 0.5730974 -0.2336762 -0.7854647
Y 0.7876866 -0.1073419 0.6066528
Z 0.2260736 0.9663711 -0.1225462
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.188 2.012 5.500
1.583 261.802 2.481
4.932 3.842 227.229
Paramagnetic contribution to the shielding tensor (ppm):
-279.253 61.185 -19.384
54.860 -261.244 -10.464
-18.692 -5.105 -81.959
Total shielding tensor (ppm):
-11.065 63.197 -13.884
56.443 0.558 -7.983
-13.760 -1.263 145.270
Diagonalized sT*s matrix:
sDSO 268.851 262.007 226.362 iso= 252.406
sPSO -224.183 -319.062 -79.211 iso= -207.485
--------------- --------------- ---------------
Total 44.667 -57.055 147.151 iso= 44.921
Orientation:
X 0.8346046 0.5369455 -0.1229827
Y 0.5344759 -0.8433858 -0.0550981
Z 0.1333065 0.0197461 0.9908781
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
44.331 -0.133 2.937
-3.245 25.713 0.664
2.422 0.662 15.089
Paramagnetic contribution to the shielding tensor (ppm):
-18.789 0.362 -2.670
3.970 0.988 -0.148
-1.989 -0.074 8.505
Total shielding tensor (ppm):
25.542 0.229 0.266
0.724 26.701 0.516
0.434 0.588 23.594
Diagonalized sT*s matrix:
sDSO 14.874 43.123 27.135 iso= 28.378
sPSO 8.590 -17.742 -0.143 iso= -3.098
--------------- --------------- ---------------
Total 23.464 25.381 26.992 iso= 25.279
Orientation:
X -0.1300867 0.9270582 0.3516257
Y -0.1467019 -0.3687323 0.9178862
Z 0.9805896 0.0678206 0.1839684
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.594 3.321 -2.998
3.119 30.243 -8.657
-4.563 -5.299 32.082
Paramagnetic contribution to the shielding tensor (ppm):
1.763 -1.535 0.577
-0.995 -0.330 5.384
2.007 1.294 -3.724
Total shielding tensor (ppm):
28.357 1.786 -2.421
2.124 29.913 -3.273
-2.556 -4.004 28.358
Diagonalized sT*s matrix:
sDSO 24.613 24.748 39.558 iso= 29.640
sPSO 0.548 2.283 -5.122 iso= -0.764
--------------- --------------- ---------------
Total 25.161 27.031 34.435 iso= 28.876
Orientation:
X 0.3362369 0.8229405 -0.4579450
Y 0.4756702 -0.5680715 -0.6715897
Z 0.8128238 -0.0079824 0.5824549
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.009 5.674 6.189
5.054 29.945 5.276
5.802 2.797 31.415
Paramagnetic contribution to the shielding tensor (ppm):
3.202 -3.465 -3.459
-2.738 -1.703 -1.964
-2.645 1.258 -3.186
Total shielding tensor (ppm):
30.211 2.209 2.731
2.316 28.242 3.312
3.156 4.055 28.230
Diagonalized sT*s matrix:
sDSO 26.546 22.250 39.573 iso= 29.457
sPSO -2.054 5.088 -4.721 iso= -0.562
--------------- --------------- ---------------
Total 24.492 27.338 34.852 iso= 28.894
Orientation:
X 0.1211326 0.7709160 0.6253123
Y 0.6517708 -0.5369011 0.5356603
Z -0.7486800 -0.3426744 0.5674967
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.230 -4.825 -0.399
-5.162 42.657 -3.872
2.824 -3.087 28.718
Paramagnetic contribution to the shielding tensor (ppm):
1.750 3.196 0.714
3.067 -9.395 4.486
-3.093 2.617 -4.475
Total shielding tensor (ppm):
29.980 -1.629 0.315
-2.095 33.262 0.614
-0.269 -0.471 24.244
Diagonalized sT*s matrix:
sDSO 28.824 26.928 43.854 iso= 33.202
sPSO -4.580 2.212 -9.751 iso= -4.040
--------------- --------------- ---------------
Total 24.244 29.140 34.103 iso= 29.162
Orientation:
X -0.0123984 0.9100397 -0.4143357
Y -0.0191397 0.4140757 0.9100412
Z 0.9997399 0.0192133 0.0122840
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.073 -0.230 -3.052
0.943 28.447 -2.749
-0.628 -6.187 41.905
Paramagnetic contribution to the shielding tensor (ppm):
1.239 0.983 1.779
-1.195 -2.500 3.168
-0.910 7.625 -8.014
Total shielding tensor (ppm):
29.312 0.752 -1.273
-0.252 25.947 0.419
-1.538 1.438 33.891
Diagonalized sT*s matrix:
sDSO 29.808 27.805 40.812 iso= 32.809
sPSO -4.019 1.186 -6.444 iso= -3.092
--------------- --------------- ---------------
Total 25.790 28.991 34.369 iso= 29.717
Orientation:
X -0.1318664 -0.9554257 -0.2641457
Y 0.9808930 -0.1642199 0.1043104
Z -0.1430388 -0.2453436 0.9588255
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.831 0.169 -2.508
-1.835 27.592 -4.368
-5.039 -4.731 39.212
Paramagnetic contribution to the shielding tensor (ppm):
-3.890 0.016 2.455
2.773 -1.397 2.897
4.894 3.759 -5.853
Total shielding tensor (ppm):
26.941 0.185 -0.052
0.938 26.194 -1.470
-0.145 -0.972 33.359
Diagonalized sT*s matrix:
sDSO 28.253 28.812 40.570 iso= 32.545
sPSO -2.504 -1.633 -7.003 iso= -3.713
--------------- --------------- ---------------
Total 25.749 27.179 33.567 iso= 28.832
Orientation:
X -0.4061557 0.9132873 -0.0307233
Y 0.9037644 0.3964963 -0.1612468
Z 0.1350830 0.0932579 0.9864358
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.135 4.849 4.034
2.713 28.743 8.873
3.072 8.480 32.935
Paramagnetic contribution to the shielding tensor (ppm):
-5.585 -6.627 -4.643
-4.173 -5.247 -8.626
-3.285 -8.634 -9.212
Total shielding tensor (ppm):
27.549 -1.778 -0.609
-1.460 23.497 0.247
-0.212 -0.154 23.724
Diagonalized sT*s matrix:
sDSO 33.944 30.653 30.217 iso= 31.605
sPSO -11.025 -6.955 -2.063 iso= -6.681
--------------- --------------- ---------------
Total 22.918 23.698 28.153 iso= 24.923
Orientation:
X 0.3404742 -0.0493107 -0.9389599
Y 0.9325824 0.1450156 0.3305460
Z 0.1198643 -0.9881998 0.0953604
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.429 -0.470 -0.689
0.894 32.953 7.172
2.229 7.480 32.858
Paramagnetic contribution to the shielding tensor (ppm):
-2.367 -3.075 -2.791
-2.411 -7.682 -6.350
-3.987 -6.368 -7.842
Total shielding tensor (ppm):
28.062 -3.545 -3.480
-1.518 25.271 0.822
-1.758 1.112 25.016
Diagonalized sT*s matrix:
sDSO 36.814 25.805 33.622 iso= 32.080
sPSO -13.515 -1.607 -2.770 iso= -5.964
--------------- --------------- ---------------
Total 23.299 24.199 30.852 iso= 26.116
Orientation:
X -0.6186325 0.1086060 -0.7781379
Y -0.4272328 0.7846742 0.4491755
Z -0.6593678 -0.6103206 0.4390249
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.086 -1.340 -0.287
-0.257 18.816 6.824
-0.349 7.078 20.140
Paramagnetic contribution to the shielding tensor (ppm):
-15.659 -0.099 -0.970
-1.896 6.664 -6.208
-1.730 -6.461 5.207
Total shielding tensor (ppm):
27.428 -1.438 -1.256
-2.152 25.480 0.615
-2.079 0.616 25.347
Diagonalized sT*s matrix:
sDSO 31.551 12.552 37.938 iso= 27.347
sPSO -7.369 12.243 -8.661 iso= -1.262
--------------- --------------- ---------------
Total 24.182 24.795 29.277 iso= 26.085
Orientation:
X 0.5941653 0.0191269 -0.8041155
Y 0.5703793 0.6948648 0.4379845
Z 0.5671288 -0.7188860 0.4019549
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.076 2.601 2.624
3.476 33.439 5.233
-0.259 5.205 33.415
Paramagnetic contribution to the shielding tensor (ppm):
0.292 -2.266 -1.216
-3.159 -2.253 -1.429
2.089 -1.076 -5.255
Total shielding tensor (ppm):
27.368 0.334 1.408
0.317 31.186 3.804
1.830 4.130 28.160
Diagonalized sT*s matrix:
sDSO 28.924 25.878 39.128 iso= 31.310
sPSO -4.058 1.839 -4.997 iso= -2.405
--------------- --------------- ---------------
Total 24.866 27.717 34.132 iso= 28.905
Orientation:
X 0.4357273 0.8821799 0.1786066
Y 0.4593601 -0.3886001 0.7987354
Z -0.7740349 0.2659861 0.5745620
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.044 1.866 -5.947
3.239 29.291 -8.188
-4.313 -7.232 34.293
Paramagnetic contribution to the shielding tensor (ppm):
0.290 -0.382 4.147
-2.140 0.624 5.431
2.645 3.576 -5.506
Total shielding tensor (ppm):
29.334 1.484 -1.801
1.099 29.915 -2.757
-1.668 -3.656 28.788
Diagonalized sT*s matrix:
sDSO 24.381 26.874 41.374 iso= 30.876
sPSO 1.622 1.518 -7.731 iso= -1.531
--------------- --------------- ---------------
Total 26.003 28.391 33.642 iso= 29.346
Orientation:
X 0.1834330 0.8797893 -0.4385467
Y 0.5804224 -0.4569834 -0.6740000
Z 0.7933865 0.1309084 0.5944752
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.243 -8.786 1.296
-6.552 40.221 0.839
1.054 0.819 16.210
Paramagnetic contribution to the shielding tensor (ppm):
-3.923 9.820 -0.858
6.868 -14.069 -0.349
-0.490 -0.103 7.212
Total shielding tensor (ppm):
26.320 1.035 0.437
0.316 26.151 0.489
0.564 0.716 23.423
Diagonalized sT*s matrix:
sDSO 16.260 43.104 27.311 iso= 28.891
sPSO 6.993 -17.543 -0.230 iso= -3.593
--------------- --------------- ---------------
Total 23.253 25.561 27.081 iso= 25.298
Orientation:
X -0.1187472 -0.6855346 -0.7182906
Y -0.1732500 0.7266171 -0.6648399
Z 0.9776930 0.0454959 -0.2050526
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 44.302 158.373
1 C 147.933 13.173
2 C 150.532 6.107
3 C 137.129 17.428
4 C 27.526 169.889
5 C 65.164 147.150
6 C 141.170 22.305
7 C 44.921 153.344
8 H 25.279 2.569
9 H 28.876 8.339
10 H 28.894 8.937
11 H 29.162 7.411
12 H 29.717 6.978
13 H 28.832 7.103
14 H 24.923 4.845
15 H 26.116 7.103
16 H 26.085 4.789
17 H 28.905 7.840
18 H 29.346 6.445
19 H 25.298 2.674
NMR shielding tensor and spin rotation calculation done in 2.7 sec
Maximum memory used throughout the entire PROP-calculation: 103.2 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_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 ... 124.765 sec (= 2.079 min)
Startup calculation ... 3.241 sec (= 0.054 min) 2.6 %
SCF iterations ... 51.219 sec (= 0.854 min) 41.1 %
Property integrals ... 59.918 sec (= 0.999 min) 48.0 %
SCF Response ... 6.760 sec (= 0.113 min) 5.4 %
Property calculations ... 3.625 sec (= 0.060 min) 2.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 5 seconds 434 msec
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