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*****************
* O R C A *
*****************
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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 11:53:24 2026
* Host name: algochem-pc1
* Process ID: 30820
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6}
***********************************
***************************************
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 3.196271 -0.360788 0.269338
C 1.960213 0.022831 0.630969
C 0.721692 -0.092523 -0.224364
C 0.114099 1.275910 -0.474580
C -1.206965 1.538702 -0.404286
C -2.248945 0.488596 -0.119608
C -1.682933 -0.930854 -0.259604
C -0.312641 -1.044724 0.416711
H 4.057513 -0.251652 0.946952
H 3.391842 -0.801580 -0.723178
H 1.799933 0.463729 1.633280
H 1.034978 -0.516744 -1.208341
H 0.820679 2.087457 -0.718444
H -1.558074 2.571128 -0.575411
H -2.657425 0.642082 0.907315
H -3.119233 0.631144 -0.797018
H -2.389250 -1.673503 0.165665
H -1.577048 -1.177244 -1.339143
H 0.070170 -2.085133 0.378695
H -0.414879 -0.786832 1.495050
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.040077 -0.681791 0.508975
1 C 6.0000 0 12.011 3.704266 0.043144 1.192359
2 C 6.0000 0 12.011 1.363800 -0.174843 -0.423987
3 C 6.0000 0 12.011 0.215616 2.411120 -0.896826
4 C 6.0000 0 12.011 -2.280833 2.907725 -0.763990
5 C 6.0000 0 12.011 -4.249890 0.923313 -0.226026
6 C 6.0000 0 12.011 -3.180282 -1.759059 -0.490580
7 C 6.0000 0 12.011 -0.590806 -1.974242 0.787470
8 H 1.0000 0 1.008 7.667588 -0.475553 1.789480
9 H 1.0000 0 1.008 6.409652 -1.514767 -1.366608
10 H 1.0000 0 1.008 3.401380 0.876321 3.086452
11 H 1.0000 0 1.008 1.955825 -0.976505 -2.283434
12 H 1.0000 0 1.008 1.550859 3.944722 -1.357662
13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369
14 H 1.0000 0 1.008 -5.021805 1.213359 1.714577
15 H 1.0000 0 1.008 -5.894496 1.192689 -1.506146
16 H 1.0000 0 1.008 -4.515028 -3.162462 0.313061
17 H 1.0000 0 1.008 -2.980189 -2.224669 -2.530614
18 H 1.0000 0 1.008 0.132602 -3.940330 0.715630
19 H 1.0000 0 1.008 -0.784008 -1.486897 2.825235
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343793100401 0.00000000 0.00000000
C 2 1 0 1.509581184848 125.47652677 0.00000000
C 3 2 1 1.518020479372 110.66435676 240.40194644
C 4 3 2 1.348781292054 123.99186031 223.59201569
C 5 4 3 1.506481495180 123.46907981 357.54106643
C 6 5 4 1.534537965206 111.86502073 346.13947571
C 7 6 5 1.532340863316 110.99671329 44.61582733
H 1 2 3 1.101276160668 121.69969813 180.28266316
H 1 2 3 1.103464368959 121.27289181 0.20761381
H 2 1 3 1.106665290648 119.38592289 179.94860546
H 3 2 1 1.116388064772 107.34960400 358.07841670
H 4 3 2 1.103328364588 116.30627443 43.06541603
H 5 4 3 1.103840903836 119.05799794 178.37432524
H 6 5 4 1.115788828822 109.34432480 108.56992522
H 6 5 4 1.112027627061 109.68437799 223.04646302
H 7 6 5 1.109623793928 110.44663386 167.54278961
H 7 6 5 1.112350717106 109.18025775 284.34606457
H 8 7 6 1.109252164865 111.29588551 176.13927625
H 8 7 6 1.113452240210 109.15471527 59.01391461
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539400940411 0.00000000 0.00000000
C 2 1 0 2.852695016282 125.47652677 0.00000000
C 3 2 1 2.868642971698 110.66435676 240.40194644
C 4 3 2 2.548827256539 123.99186031 223.59201569
C 5 4 3 2.846837451711 123.46907981 357.54106643
C 6 5 4 2.899856496345 111.86502073 346.13947571
C 7 6 5 2.895704575484 110.99671329 44.61582733
H 1 2 3 2.081110341479 121.69969813 180.28266316
H 1 2 3 2.085245455872 121.27289181 0.20761381
H 2 1 3 2.091294321241 119.38592289 179.94860546
H 3 2 1 2.109667701598 107.34960400 358.07841670
H 4 3 2 2.084988444859 116.30627443 43.06541603
H 5 4 3 2.085957003671 119.05799794 178.37432524
H 6 5 4 2.108535309763 109.34432480 108.56992522
H 6 5 4 2.101427668501 109.68437799 223.04646302
H 7 6 5 2.096885082206 110.44663386 167.54278961
H 7 6 5 2.102038220201 109.18025775 284.34606457
H 8 7 6 2.096182805054 111.29588551 176.13927625
H 8 7 6 2.104119797198 109.15471527 59.01391461
---------------------
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 ... 35474
Total number of primitive shell pairs ... 106558
Primitive shell pairs kept ... 65172
la=0 lb=0: 3605 shell pairs
la=1 lb=0: 8552 shell pairs
la=1 lb=1: 4906 shell pairs
la=2 lb=0: 4331 shell pairs
la=2 lb=1: 4956 shell pairs
la=2 lb=2: 1288 shell pairs
la=3 lb=0: 2109 shell pairs
la=3 lb=1: 2323 shell pairs
la=3 lb=2: 1190 shell pairs
la=3 lb=3: 290 shell pairs
la=4 lb=0: 632 shell pairs
la=4 lb=1: 721 shell pairs
la=4 lb=2: 371 shell pairs
la=4 lb=3: 168 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 = 52.49
MB left = 4043.51
MB needed = 14.43
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603266454658 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.564e-06
Time for diagonalization ... 0.117 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.055 sec
Total time needed ... 0.177 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 ... 90592
Total number of batches ... 1426
Average number of points per batch ... 63
Average number of grid points per atom ... 4530
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 2.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 91.9 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 .... 357.6032664547 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.2 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 59.991934861
EX = -44.384952125
EC = -1.952427195
EX+EC = -46.337379321
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 ( 0.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.4 sec
Maximum memory used throughout the entire GUESS-calculation: 88.1 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 -312.0018618205266421 0.00e+00 1.17e-03 2.48e-02 1.59e-01 0.700 3.6
2 -312.1096922558455162 -1.08e-01 8.43e-04 1.53e-02 8.16e-02 0.700 3.6
***Turning on AO-DIIS***
3 -312.1496314649058377 -3.99e-02 4.43e-04 1.01e-02 2.88e-02 0.700 3.3
4 -312.1728062314648469 -2.32e-02 9.83e-04 3.04e-02 1.47e-02 0.000 3.0
5 -312.2245080805229236 -5.17e-02 1.17e-04 2.09e-03 6.52e-03 0.000 3.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -312.2249484587457573 -4.40e-04 5.03e-05 8.35e-04 1.28e-03 3.1
*** Restarting incremental Fock matrix formation ***
7 -312.2249762044308454 -2.77e-05 5.86e-05 1.27e-03 2.72e-04 3.1
8 -312.2249746249904092 1.58e-06 1.96e-05 4.18e-04 6.99e-04 2.5
9 -312.2249798497518896 -5.22e-06 2.02e-05 4.09e-04 2.20e-04 2.5
10 -312.2249797632099444 8.65e-08 4.65e-06 1.36e-04 9.81e-05 2.5
11 -312.2249807942812367 -1.03e-06 5.52e-06 1.14e-04 6.29e-05 2.4
12 -312.2249807956061431 -1.32e-09 1.77e-06 5.30e-05 9.26e-05 2.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -312.22498084783808 Eh -8496.07366 eV
Components:
Nuclear Repulsion : 357.60326645465841 Eh 9730.87959 eV
Electronic Energy : -669.82824730249649 Eh -18226.95325 eV
One Electron Energy: -1127.64960895311128 Eh -30684.90585 eV
Two Electron Energy: 457.82136165061479 Eh 12457.95260 eV
Virial components:
Potential Energy : -622.64144966533320 Eh -16942.93521 eV
Kinetic Energy : 310.41646881749512 Eh 8446.86155 eV
Virial Ratio : 2.00582608273727
DFT components:
N(Alpha) : 30.000020102465 electrons
N(Beta) : 30.000020102465 electrons
N(Total) : 60.000040204929 electrons
E(X) : -45.978478354521 Eh
E(C) : -1.952394903110 Eh
E(XC) : -47.930873257631 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3249e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.3038e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7709e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2755e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.2642e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5677e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.001159 -272.1454
1 2.0000 -9.993534 -271.9379
2 2.0000 -9.992955 -271.9221
3 2.0000 -9.990001 -271.8417
4 2.0000 -9.989779 -271.8357
5 2.0000 -9.987529 -271.7745
6 2.0000 -9.985534 -271.7202
7 2.0000 -9.984536 -271.6930
8 2.0000 -0.779778 -21.2188
9 2.0000 -0.723560 -19.6891
10 2.0000 -0.683457 -18.5978
11 2.0000 -0.664534 -18.0829
12 2.0000 -0.573937 -15.6176
13 2.0000 -0.551825 -15.0159
14 2.0000 -0.509291 -13.8585
15 2.0000 -0.471626 -12.8336
16 2.0000 -0.449448 -12.2301
17 2.0000 -0.411782 -11.2052
18 2.0000 -0.397359 -10.8127
19 2.0000 -0.388135 -10.5617
20 2.0000 -0.370858 -10.0916
21 2.0000 -0.353341 -9.6149
22 2.0000 -0.349488 -9.5100
23 2.0000 -0.332481 -9.0473
24 2.0000 -0.318660 -8.6712
25 2.0000 -0.294347 -8.0096
26 2.0000 -0.282274 -7.6811
27 2.0000 -0.277152 -7.5417
28 2.0000 -0.232304 -6.3213
29 2.0000 -0.215107 -5.8534
30 0.0000 -0.033052 -0.8994
31 0.0000 -0.009571 -0.2605
32 0.0000 -0.000958 -0.0261
33 0.0000 0.006519 0.1774
34 0.0000 0.013394 0.3645
35 0.0000 0.018298 0.4979
36 0.0000 0.033056 0.8995
37 0.0000 0.035027 0.9531
38 0.0000 0.042241 1.1494
39 0.0000 0.044620 1.2142
40 0.0000 0.060355 1.6424
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.239563
1 C : -0.126710
2 C : -0.008466
3 C : -0.174234
4 C : -0.154383
5 C : -0.176906
6 C : -0.259040
7 C : -0.255142
8 H : 0.115539
9 H : 0.096376
10 H : 0.107546
11 H : 0.097431
12 H : 0.127423
13 H : 0.109400
14 H : 0.124118
15 H : 0.115588
16 H : 0.119945
17 H : 0.126837
18 H : 0.126803
19 H : 0.127438
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.255198 s : 3.255198
pz : 1.011732 p : 2.919692
px : 0.929069
py : 0.978892
dz2 : 0.009167 d : 0.058613
dxz : 0.021844
dyz : 0.005216
dx2y2 : 0.011456
dxy : 0.010930
f0 : 0.000416 f : 0.005591
f+1 : 0.001002
f-1 : 0.000620
f+2 : 0.000836
f-2 : 0.000487
f+3 : 0.001232
f-3 : 0.000998
g0 : 0.000047 g : 0.000470
g+1 : 0.000059
g-1 : 0.000035
g+2 : 0.000066
g-2 : 0.000025
g+3 : 0.000061
g-3 : 0.000040
g+4 : 0.000075
g-4 : 0.000063
1 C s : 3.224682 s : 3.224682
pz : 0.991372 p : 2.810444
px : 0.875374
py : 0.943698
dz2 : 0.022460 d : 0.082590
dxz : 0.010290
dyz : 0.009151
dx2y2 : 0.015492
dxy : 0.025198
f0 : 0.000762 f : 0.008415
f+1 : 0.001894
f-1 : 0.000633
f+2 : 0.001128
f-2 : 0.001064
f+3 : 0.001372
f-3 : 0.001562
g0 : 0.000052 g : 0.000578
g+1 : 0.000085
g-1 : 0.000042
g+2 : 0.000075
g-2 : 0.000029
g+3 : 0.000072
g-3 : 0.000068
g+4 : 0.000082
g-4 : 0.000073
2 C s : 3.286613 s : 3.286613
pz : 0.923150 p : 2.594223
px : 0.824644
py : 0.846429
dz2 : 0.028899 d : 0.118381
dxz : 0.017444
dyz : 0.022518
dx2y2 : 0.027726
dxy : 0.021794
f0 : 0.000802 f : 0.008717
f+1 : 0.001446
f-1 : 0.000977
f+2 : 0.001007
f-2 : 0.001226
f+3 : 0.001356
f-3 : 0.001904
g0 : 0.000038 g : 0.000532
g+1 : 0.000061
g-1 : 0.000048
g+2 : 0.000045
g-2 : 0.000068
g+3 : 0.000077
g-3 : 0.000059
g+4 : 0.000065
g-4 : 0.000071
3 C s : 3.277376 s : 3.277376
pz : 0.968149 p : 2.813697
px : 0.882181
py : 0.963368
dz2 : 0.004835 d : 0.074112
dxz : 0.019462
dyz : 0.012447
dx2y2 : 0.010030
dxy : 0.027338
f0 : 0.001121 f : 0.008473
f+1 : 0.000823
f-1 : 0.000613
f+2 : 0.001046
f-2 : 0.000671
f+3 : 0.001772
f-3 : 0.002427
g0 : 0.000022 g : 0.000575
g+1 : 0.000066
g-1 : 0.000025
g+2 : 0.000044
g-2 : 0.000023
g+3 : 0.000078
g-3 : 0.000032
g+4 : 0.000156
g-4 : 0.000130
4 C s : 3.265395 s : 3.265395
pz : 0.967045 p : 2.798926
px : 0.862567
py : 0.969314
dz2 : 0.007295 d : 0.081290
dxz : 0.025643
dyz : 0.006085
dx2y2 : 0.027845
dxy : 0.014423
f0 : 0.000968 f : 0.008192
f+1 : 0.000873
f-1 : 0.000760
f+2 : 0.000769
f-2 : 0.000706
f+3 : 0.001887
f-3 : 0.002229
g0 : 0.000026 g : 0.000579
g+1 : 0.000066
g-1 : 0.000015
g+2 : 0.000045
g-2 : 0.000032
g+3 : 0.000063
g-3 : 0.000039
g+4 : 0.000133
g-4 : 0.000161
5 C s : 3.271734 s : 3.271734
pz : 1.009592 p : 2.797099
px : 0.938744
py : 0.848762
dz2 : 0.020021 d : 0.100610
dxz : 0.024331
dyz : 0.015719
dx2y2 : 0.024469
dxy : 0.016069
f0 : 0.000814 f : 0.007000
f+1 : 0.000576
f-1 : 0.000801
f+2 : 0.000939
f-2 : 0.000966
f+3 : 0.001338
f-3 : 0.001567
g0 : 0.000053 g : 0.000464
g+1 : 0.000070
g-1 : 0.000035
g+2 : 0.000029
g-2 : 0.000045
g+3 : 0.000045
g-3 : 0.000022
g+4 : 0.000086
g-4 : 0.000079
6 C s : 3.303227 s : 3.303227
pz : 1.035704 p : 2.847921
px : 0.902935
py : 0.909282
dz2 : 0.031468 d : 0.100271
dxz : 0.013269
dyz : 0.016091
dx2y2 : 0.011177
dxy : 0.028267
f0 : 0.000883 f : 0.007167
f+1 : 0.001058
f-1 : 0.000548
f+2 : 0.000879
f-2 : 0.001091
f+3 : 0.001084
f-3 : 0.001624
g0 : 0.000065 g : 0.000454
g+1 : 0.000051
g-1 : 0.000053
g+2 : 0.000039
g-2 : 0.000016
g+3 : 0.000049
g-3 : 0.000030
g+4 : 0.000087
g-4 : 0.000065
7 C s : 3.300214 s : 3.300214
pz : 1.020270 p : 2.840111
px : 0.823784
py : 0.996057
dz2 : 0.035926 d : 0.107050
dxz : 0.012907
dyz : 0.010790
dx2y2 : 0.025491
dxy : 0.021937
f0 : 0.000617 f : 0.007316
f+1 : 0.001443
f-1 : 0.000783
f+2 : 0.000904
f-2 : 0.000973
f+3 : 0.001233
f-3 : 0.001363
g0 : 0.000070 g : 0.000451
g+1 : 0.000045
g-1 : 0.000040
g+2 : 0.000037
g-2 : 0.000032
g+3 : 0.000050
g-3 : 0.000044
g+4 : 0.000050
g-4 : 0.000083
8 H s : 0.836740 s : 0.836740
pz : 0.012948 p : 0.043262
px : 0.013586
py : 0.016728
dz2 : 0.000943 d : 0.004374
dxz : 0.001197
dyz : 0.000470
dx2y2 : 0.000866
dxy : 0.000897
f0 : 0.000009 f : 0.000085
f+1 : 0.000015
f-1 : 0.000000
f+2 : 0.000045
f-2 : 0.000003
f+3 : 0.000011
f-3 : 0.000003
9 H s : 0.854048 s : 0.854048
pz : 0.016475 p : 0.045023
px : 0.011336
py : 0.017212
dz2 : 0.001418 d : 0.004467
dxz : 0.001215
dyz : 0.001189
dx2y2 : 0.000326
dxy : 0.000319
f0 : 0.000019 f : 0.000085
f+1 : 0.000008
f-1 : 0.000048
f+2 : 0.000005
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000000
10 H s : 0.845201 s : 0.845201
pz : 0.017037 p : 0.042300
px : 0.008932
py : 0.016331
dz2 : 0.001610 d : 0.004874
dxz : 0.001323
dyz : 0.001273
dx2y2 : 0.000305
dxy : 0.000363
f0 : 0.000021 f : 0.000080
f+1 : 0.000003
f-1 : 0.000049
f+2 : 0.000005
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
11 H s : 0.840733 s : 0.840733
pz : 0.019582 p : 0.054724
px : 0.019093
py : 0.016049
dz2 : 0.002103 d : 0.007028
dxz : 0.001966
dyz : 0.001689
dx2y2 : 0.000544
dxy : 0.000727
f0 : 0.000012 f : 0.000084
f+1 : 0.000022
f-1 : 0.000036
f+2 : 0.000001
f-2 : 0.000012
f+3 : 0.000001
f-3 : -0.000000
12 H s : 0.826040 s : 0.826040
pz : 0.016537 p : 0.041632
px : 0.011293
py : 0.013802
dz2 : 0.000627 d : 0.004825
dxz : 0.000697
dyz : 0.000710
dx2y2 : 0.001548
dxy : 0.001243
f0 : 0.000008 f : 0.000081
f+1 : 0.000008
f-1 : 0.000010
f+2 : -0.000000
f-2 : 0.000014
f+3 : 0.000032
f-3 : 0.000008
13 H s : 0.843036 s : 0.843036
pz : 0.017574 p : 0.042640
px : 0.009744
py : 0.015322
dz2 : 0.000577 d : 0.004843
dxz : 0.000265
dyz : 0.001167
dx2y2 : 0.001530
dxy : 0.001306
f0 : 0.000005 f : 0.000080
f+1 : 0.000002
f-1 : 0.000022
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000030
f-3 : 0.000013
14 H s : 0.828032 s : 0.828032
pz : 0.009948 p : 0.042207
px : 0.018355
py : 0.013904
dz2 : 0.001384 d : 0.005559
dxz : 0.001803
dyz : 0.001513
dx2y2 : 0.000335
dxy : 0.000524
f0 : 0.000026 f : 0.000085
f+1 : 0.000044
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000000
f-3 : 0.000001
15 H s : 0.838065 s : 0.838065
pz : 0.011999 p : 0.040537
px : 0.014993
py : 0.013544
dz2 : 0.001445 d : 0.005723
dxz : 0.001172
dyz : 0.000577
dx2y2 : 0.001053
dxy : 0.001477
f0 : 0.000012 f : 0.000086
f+1 : 0.000014
f-1 : -0.000000
f+2 : 0.000039
f-2 : 0.000004
f+3 : 0.000012
f-3 : 0.000005
16 H s : 0.836556 s : 0.836556
pz : 0.012664 p : 0.037842
px : 0.012193
py : 0.012985
dz2 : 0.001024 d : 0.005571
dxz : 0.000789
dyz : 0.000729
dx2y2 : 0.001802
dxy : 0.001227
f0 : 0.000016 f : 0.000086
f+1 : 0.000003
f-1 : 0.000002
f+2 : -0.000001
f-2 : 0.000031
f+3 : 0.000020
f-3 : 0.000016
17 H s : 0.823762 s : 0.823762
pz : 0.013581 p : 0.043859
px : 0.014193
py : 0.016085
dz2 : 0.001491 d : 0.005459
dxz : 0.001763
dyz : 0.001726
dx2y2 : 0.000242
dxy : 0.000238
f0 : 0.000054 f : 0.000083
f+1 : 0.000006
f-1 : 0.000020
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
18 H s : 0.828127 s : 0.828127
pz : 0.013887 p : 0.039395
px : 0.012413
py : 0.013095
dz2 : 0.000532 d : 0.005590
dxz : 0.000304
dyz : 0.001506
dx2y2 : 0.001611
dxy : 0.001637
f0 : 0.000001 f : 0.000085
f+1 : 0.000004
f-1 : 0.000027
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000039
f-3 : 0.000012
19 H s : 0.824668 s : 0.824668
pz : 0.013802 p : 0.042385
px : 0.014733
py : 0.013850
dz2 : 0.001693 d : 0.005426
dxz : 0.001849
dyz : 0.001406
dx2y2 : 0.000254
dxy : 0.000224
f0 : 0.000054 f : 0.000083
f+1 : 0.000006
f-1 : 0.000022
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.226367
1 C : 0.070772
2 C : -0.074369
3 C : 0.096789
4 C : 0.091972
5 C : 0.091335
6 C : 0.115210
7 C : 0.120510
8 H : -0.098715
9 H : -0.096333
10 H : -0.068962
11 H : -0.039034
12 H : -0.071210
13 H : -0.076531
14 H : -0.048702
15 H : -0.050409
16 H : -0.052883
17 H : -0.046513
18 H : -0.046416
19 H : -0.042880
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.573258 s : 2.573258
pz : 0.955101 p : 2.795051
px : 1.013659
py : 0.826291
dz2 : 0.067022 d : 0.365426
dxz : 0.136640
dyz : 0.033371
dx2y2 : 0.075654
dxy : 0.052739
f0 : 0.004898 f : 0.037529
f+1 : 0.007733
f-1 : 0.003838
f+2 : 0.005651
f-2 : 0.004170
f+3 : 0.006699
f-3 : 0.004540
g0 : 0.000169 g : 0.002368
g+1 : 0.000122
g-1 : 0.000319
g+2 : 0.000306
g-2 : 0.000196
g+3 : 0.000350
g-3 : 0.000186
g+4 : 0.000386
g-4 : 0.000334
1 C s : 2.561955 s : 2.561955
pz : 0.932529 p : 2.746873
px : 1.006873
py : 0.807471
dz2 : 0.122451 d : 0.564557
dxz : 0.158025
dyz : 0.054767
dx2y2 : 0.108591
dxy : 0.120723
f0 : 0.006194 f : 0.052983
f+1 : 0.013367
f-1 : 0.004050
f+2 : 0.006415
f-2 : 0.008221
f+3 : 0.007988
f-3 : 0.006748
g0 : 0.000164 g : 0.002859
g+1 : 0.000290
g-1 : 0.000342
g+2 : 0.000345
g-2 : 0.000197
g+3 : 0.000345
g-3 : 0.000336
g+4 : 0.000418
g-4 : 0.000422
2 C s : 2.498791 s : 2.498791
pz : 0.931884 p : 2.770424
px : 0.917647
py : 0.920893
dz2 : 0.137521 d : 0.728494
dxz : 0.145408
dyz : 0.127589
dx2y2 : 0.159319
dxy : 0.158657
f0 : 0.007471 f : 0.074325
f+1 : 0.012044
f-1 : 0.009405
f+2 : 0.008954
f-2 : 0.010287
f+3 : 0.011774
f-3 : 0.014389
g0 : 0.000175 g : 0.002335
g+1 : 0.000268
g-1 : 0.000239
g+2 : 0.000166
g-2 : 0.000289
g+3 : 0.000288
g-3 : 0.000267
g+4 : 0.000339
g-4 : 0.000304
3 C s : 2.554229 s : 2.554229
pz : 0.793304 p : 2.751123
px : 1.027085
py : 0.930734
dz2 : 0.041178 d : 0.542203
dxz : 0.085099
dyz : 0.061015
dx2y2 : 0.141934
dxy : 0.212976
f0 : 0.003596 f : 0.052771
f+1 : 0.004480
f-1 : 0.003563
f+2 : 0.008097
f-2 : 0.004030
f+3 : 0.012644
f-3 : 0.016362
g0 : 0.000128 g : 0.002885
g+1 : 0.000489
g-1 : 0.000237
g+2 : 0.000302
g-2 : 0.000325
g+3 : 0.000224
g-3 : 0.000111
g+4 : 0.000668
g-4 : 0.000399
4 C s : 2.557741 s : 2.557741
pz : 0.783683 p : 2.748620
px : 1.012972
py : 0.951966
dz2 : 0.047512 d : 0.545863
dxz : 0.109730
dyz : 0.029800
dx2y2 : 0.181024
dxy : 0.177797
f0 : 0.002907 f : 0.052919
f+1 : 0.005195
f-1 : 0.004056
f+2 : 0.005615
f-2 : 0.005816
f+3 : 0.013633
f-3 : 0.015698
g0 : 0.000168 g : 0.002884
g+1 : 0.000474
g-1 : 0.000156
g+2 : 0.000368
g-2 : 0.000396
g+3 : 0.000143
g-3 : 0.000120
g+4 : 0.000369
g-4 : 0.000690
5 C s : 2.495864 s : 2.495864
pz : 0.945691 p : 2.767068
px : 0.923305
py : 0.898072
dz2 : 0.094242 d : 0.583396
dxz : 0.125382
dyz : 0.088937
dx2y2 : 0.140677
dxy : 0.134157
f0 : 0.007319 f : 0.060501
f+1 : 0.006989
f-1 : 0.006582
f+2 : 0.009326
f-2 : 0.007687
f+3 : 0.010549
f-3 : 0.012048
g0 : 0.000106 g : 0.001836
g+1 : 0.000189
g-1 : 0.000199
g+2 : 0.000163
g-2 : 0.000181
g+3 : 0.000248
g-3 : 0.000138
g+4 : 0.000319
g-4 : 0.000293
6 C s : 2.493539 s : 2.493539
pz : 0.938758 p : 2.748511
px : 0.904113
py : 0.905639
dz2 : 0.137406 d : 0.581514
dxz : 0.089310
dyz : 0.086870
dx2y2 : 0.108883
dxy : 0.159045
f0 : 0.009406 f : 0.059468
f+1 : 0.006992
f-1 : 0.005431
f+2 : 0.007359
f-2 : 0.009606
f+3 : 0.009068
f-3 : 0.011606
g0 : 0.000178 g : 0.001758
g+1 : 0.000115
g-1 : 0.000249
g+2 : 0.000221
g-2 : 0.000050
g+3 : 0.000229
g-3 : 0.000182
g+4 : 0.000362
g-4 : 0.000173
7 C s : 2.491140 s : 2.491140
pz : 0.924470 p : 2.745850
px : 0.891008
py : 0.930372
dz2 : 0.160865 d : 0.581394
dxz : 0.105778
dyz : 0.048305
dx2y2 : 0.137860
dxy : 0.128587
f0 : 0.007263 f : 0.059343
f+1 : 0.010023
f-1 : 0.007464
f+2 : 0.007222
f-2 : 0.007848
f+3 : 0.009863
f-3 : 0.009660
g0 : 0.000290 g : 0.001762
g+1 : 0.000095
g-1 : 0.000102
g+2 : 0.000205
g-2 : 0.000189
g+3 : 0.000174
g-3 : 0.000228
g+4 : 0.000101
g-4 : 0.000380
8 H s : 0.793583 s : 0.793583
pz : 0.084786 p : 0.241923
px : 0.090687
py : 0.066451
dz2 : 0.014585 d : 0.061580
dxz : 0.015916
dyz : 0.007224
dx2y2 : 0.011545
dxy : 0.012309
f0 : 0.000167 f : 0.001628
f+1 : 0.000454
f-1 : 0.000031
f+2 : 0.000296
f-2 : 0.000307
f+3 : 0.000160
f-3 : 0.000213
9 H s : 0.789915 s : 0.789915
pz : 0.112362 p : 0.242902
px : 0.055953
py : 0.074586
dz2 : 0.019220 d : 0.061898
dxz : 0.018259
dyz : 0.016406
dx2y2 : 0.003829
dxy : 0.004184
f0 : 0.000447 f : 0.001619
f+1 : 0.000360
f-1 : 0.000347
f+2 : 0.000208
f-2 : 0.000214
f+3 : 0.000024
f-3 : 0.000018
10 H s : 0.771181 s : 0.771181
pz : 0.111486 p : 0.232887
px : 0.051488
py : 0.069913
dz2 : 0.020392 d : 0.063230
dxz : 0.018225
dyz : 0.016812
dx2y2 : 0.003709
dxy : 0.004090
f0 : 0.000472 f : 0.001664
f+1 : 0.000369
f-1 : 0.000378
f+2 : 0.000195
f-2 : 0.000212
f+3 : 0.000021
f-3 : 0.000017
11 H s : 0.736278 s : 0.736278
pz : 0.106798 p : 0.233496
px : 0.059381
py : 0.067316
dz2 : 0.021301 d : 0.067531
dxz : 0.018838
dyz : 0.016934
dx2y2 : 0.004785
dxy : 0.005673
f0 : 0.000457 f : 0.001729
f+1 : 0.000384
f-1 : 0.000358
f+2 : 0.000236
f-2 : 0.000237
f+3 : 0.000041
f-3 : 0.000016
12 H s : 0.771079 s : 0.771079
pz : 0.067146 p : 0.234842
px : 0.078718
py : 0.088978
dz2 : 0.006685 d : 0.063594
dxz : 0.009450
dyz : 0.010274
dx2y2 : 0.020614
dxy : 0.016571
f0 : 0.000158 f : 0.001695
f+1 : 0.000136
f-1 : 0.000159
f+2 : 0.000077
f-2 : 0.000327
f+3 : 0.000391
f-3 : 0.000448
13 H s : 0.777636 s : 0.777636
pz : 0.065500 p : 0.234191
px : 0.057391
py : 0.111301
dz2 : 0.005974 d : 0.063021
dxz : 0.002967
dyz : 0.016331
dx2y2 : 0.018133
dxy : 0.019616
f0 : 0.000177 f : 0.001683
f+1 : 0.000051
f-1 : 0.000207
f+2 : 0.000200
f-2 : 0.000170
f+3 : 0.000394
f-3 : 0.000484
14 H s : 0.746101 s : 0.746101
pz : 0.110370 p : 0.235804
px : 0.068145
py : 0.057289
dz2 : 0.020439 d : 0.065134
dxz : 0.020422
dyz : 0.017262
dx2y2 : 0.002804
dxy : 0.004207
f0 : 0.000496 f : 0.001663
f+1 : 0.000447
f-1 : 0.000319
f+2 : 0.000157
f-2 : 0.000213
f+3 : 0.000016
f-3 : 0.000015
15 H s : 0.749913 s : 0.749913
pz : 0.083652 p : 0.233384
px : 0.092926
py : 0.056805
dz2 : 0.017563 d : 0.065425
dxz : 0.015050
dyz : 0.007002
dx2y2 : 0.011444
dxy : 0.014366
f0 : 0.000226 f : 0.001686
f+1 : 0.000444
f-1 : 0.000020
f+2 : 0.000286
f-2 : 0.000304
f+3 : 0.000177
f-3 : 0.000229
16 H s : 0.755361 s : 0.755361
pz : 0.070142 p : 0.230780
px : 0.079390
py : 0.081249
dz2 : 0.011698 d : 0.065049
dxz : 0.010311
dyz : 0.009945
dx2y2 : 0.019004
dxy : 0.014092
f0 : 0.000108 f : 0.001692
f+1 : 0.000245
f-1 : 0.000231
f+2 : 0.000144
f-2 : 0.000278
f+3 : 0.000308
f-3 : 0.000379
17 H s : 0.746947 s : 0.746947
pz : 0.114982 p : 0.232379
px : 0.058224
py : 0.059174
dz2 : 0.020654 d : 0.065498
dxz : 0.021346
dyz : 0.020495
dx2y2 : 0.001566
dxy : 0.001437
f0 : 0.000507 f : 0.001689
f+1 : 0.000518
f-1 : 0.000486
f+2 : 0.000087
f-2 : 0.000083
f+3 : 0.000004
f-3 : 0.000002
18 H s : 0.750509 s : 0.750509
pz : 0.061097 p : 0.228982
px : 0.061680
py : 0.106205
dz2 : 0.005785 d : 0.065227
dxz : 0.002860
dyz : 0.019303
dx2y2 : 0.018272
dxy : 0.019007
f0 : 0.000208 f : 0.001697
f+1 : 0.000058
f-1 : 0.000207
f+2 : 0.000204
f-2 : 0.000150
f+3 : 0.000383
f-3 : 0.000487
19 H s : 0.743234 s : 0.743234
pz : 0.113651 p : 0.232203
px : 0.055846
py : 0.062706
dz2 : 0.021860 d : 0.065752
dxz : 0.021031
dyz : 0.019399
dx2y2 : 0.001829
dxy : 0.001633
f0 : 0.000562 f : 0.001690
f+1 : 0.000525
f-1 : 0.000424
f+2 : 0.000093
f-2 : 0.000081
f+3 : 0.000004
f-3 : 0.000002
*****************************
* 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 6.2396 6.0000 -0.2396 3.8541 3.8541 0.0000
1 C 6.1267 6.0000 -0.1267 3.7791 3.7791 -0.0000
2 C 6.0085 6.0000 -0.0085 3.6987 3.6987 0.0000
3 C 6.1742 6.0000 -0.1742 3.7612 3.7612 0.0000
4 C 6.1544 6.0000 -0.1544 3.7961 3.7961 0.0000
5 C 6.1769 6.0000 -0.1769 3.7716 3.7716 -0.0000
6 C 6.2590 6.0000 -0.2590 3.7605 3.7605 0.0000
7 C 6.2551 6.0000 -0.2551 3.7137 3.7137 0.0000
8 H 0.8845 1.0000 0.1155 1.0223 1.0223 0.0000
9 H 0.9036 1.0000 0.0964 1.0456 1.0456 0.0000
10 H 0.8925 1.0000 0.1075 1.0247 1.0247 -0.0000
11 H 0.9026 1.0000 0.0974 1.0294 1.0294 0.0000
12 H 0.8726 1.0000 0.1274 1.0133 1.0133 0.0000
13 H 0.8906 1.0000 0.1094 1.0173 1.0173 0.0000
14 H 0.8759 1.0000 0.1241 0.9973 0.9973 -0.0000
15 H 0.8844 1.0000 0.1156 0.9988 0.9988 -0.0000
16 H 0.8801 1.0000 0.1199 0.9950 0.9950 0.0000
17 H 0.8732 1.0000 0.1268 1.0227 1.0227 0.0000
18 H 0.8732 1.0000 0.1268 1.0041 1.0041 0.0000
19 H 0.8726 1.0000 0.1274 1.0220 1.0220 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.7936 B( 0-C , 8-H ) : 1.0031 B( 0-C , 9-H ) : 1.0138
B( 1-C , 2-C ) : 0.9817 B( 1-C , 10-H ) : 1.0028 B( 2-C , 3-C ) : 0.9221
B( 2-C , 7-C ) : 0.8144 B( 2-C , 11-H ) : 0.9732 B( 3-C , 4-C ) : 1.7666
B( 3-C , 12-H ) : 1.0149 B( 4-C , 5-C ) : 0.9608 B( 4-C , 13-H ) : 1.0122
B( 5-C , 6-C ) : 0.8744 B( 5-C , 14-H ) : 0.9645 B( 5-C , 15-H ) : 0.9787
B( 6-C , 7-C ) : 0.8815 B( 6-C , 16-H ) : 0.9886 B( 6-C , 17-H ) : 0.9931
B( 7-C , 18-H ) : 0.9935 B( 7-C , 19-H ) : 0.9780
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 38 sec
Total time .... 38.152 sec
Sum of individual times .... 36.156 sec ( 94.8%)
SCF preparation .... 0.582 sec ( 1.5%)
Fock matrix formation .... 31.157 sec ( 81.7%)
Startup .... 0.083 sec ( 0.3% of F)
Split-RI-J .... 19.900 sec ( 63.9% of F)
XC integration .... 12.860 sec ( 41.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.931 sec ( 7.2% of XC)
Density eval. .... 4.385 sec ( 34.1% of XC)
XC-Functional eval. .... 0.081 sec ( 0.6% of XC)
XC-Potential eval. .... 6.480 sec ( 50.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.310 sec ( 0.8%)
Total Energy calculation .... 0.118 sec ( 0.3%)
Population analysis .... 0.169 sec ( 0.4%)
Orbital Transformation .... 0.523 sec ( 1.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.083 sec ( 5.5%)
SOSCF solution .... 1.213 sec ( 3.2%)
Finished LeanSCF after 38.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 110.0 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 ... 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 ... ( 0.1039, 0.1724, -0.0318)
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 ( 11.7 sec)
DFT XC-terms ... done ( 19.8 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 ( 0.5 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 4.0 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 36.8 sec)
Property integrals calculated in 36.9 sec
Maximum memory used throughout the entire PROPINT-calculation: 227.4 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -312.224980847838
------------------------- --------------------
************************************************************
* 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 ... 0.103938 0.172430 -0.031794
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 = 1.4649e-01 ( 1.0 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.4952e-03 ( 1.0 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.1581e-05 ( 1.1 sec 3/ 3 done)
CP-SCF equations solved in 3.1 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 134.5 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 ... 0.103938 0.172430 -0.031794
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 : -312.2249808478380828 Eh
Basis : AO
X Y Z
Electronic contribution: 0.882701500 1.760543298 -0.349775238
Nuclear contribution : -1.126577461 -1.868939803 0.344609350
-----------------------------------------
Total Dipole Moment : -0.243875961 -0.108396505 -0.005165888
-----------------------------------------
Magnitude (a.u.) : 0.266930652
Magnitude (Debye) : 0.678483798
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.146737 0.044865 0.037025
Rotational constants in MHz : 4399.054275 1345.032531 1109.973020
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.227843 -0.139019 -0.003640
x,y,z [Debye]: 0.579131 -0.353358 -0.009253
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.6 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) :
269.716 -8.392 -1.462
-9.105 236.740 8.780
-1.185 8.715 252.094
Paramagnetic contribution to the shielding tensor (ppm):
-201.855 6.749 -42.381
5.498 -110.134 -63.442
-43.486 -63.851 -260.283
Total shielding tensor (ppm):
67.861 -1.642 -43.843
-3.607 126.606 -54.662
-44.670 -55.136 -8.189
Diagonalized sT*s matrix:
sDSO 254.846 272.371 231.333 iso= 252.850
sPSO -298.840 -190.411 -83.020 iso= -190.757
--------------- --------------- ---------------
Total -43.993 81.959 148.312 iso= 62.093
Orientation:
X 0.3407003 0.9246257 0.1702665
Y 0.2955513 -0.2772515 0.9142106
Z 0.8925093 -0.2611494 -0.3677339
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
272.679 -6.142 5.117
-7.431 246.050 5.285
2.440 5.595 255.968
Paramagnetic contribution to the shielding tensor (ppm):
-233.094 13.835 -40.747
17.863 -142.310 -79.456
-25.626 -82.156 -317.756
Total shielding tensor (ppm):
39.585 7.693 -35.630
10.432 103.740 -74.171
-23.187 -76.561 -61.788
Diagonalized sT*s matrix:
sDSO 274.323 258.555 241.819 iso= 258.233
sPSO -235.945 -352.140 -105.076 iso= -231.053
--------------- --------------- ---------------
Total 38.379 -93.584 136.743 iso= 27.179
Orientation:
X 0.9791921 0.0688761 -0.1908899
Y -0.2027454 0.3727427 -0.9055149
Z 0.0087845 0.9253751 0.3789510
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.970 0.430 4.917
2.825 249.451 -8.220
10.711 -11.823 232.611
Paramagnetic contribution to the shielding tensor (ppm):
-122.785 0.327 8.424
3.854 -127.911 11.668
0.057 16.353 -91.769
Total shielding tensor (ppm):
126.185 0.756 13.341
6.679 121.540 3.448
10.767 4.529 140.841
Diagonalized sT*s matrix:
sDSO 238.695 251.684 240.652 iso= 243.677
sPSO -120.116 -130.353 -91.995 iso= -114.155
--------------- --------------- ---------------
Total 118.579 121.331 148.657 iso= 129.522
Orientation:
X 0.7721273 0.4085055 0.4867676
Y -0.5493773 0.8140960 0.1882347
Z -0.3193806 -0.4127602 0.8530094
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.714 -5.855 -1.903
-6.285 266.226 -8.839
-2.348 -12.686 231.903
Paramagnetic contribution to the shielding tensor (ppm):
-228.383 -26.445 19.870
-31.993 -311.599 52.601
20.438 59.234 -104.096
Total shielding tensor (ppm):
40.331 -32.300 17.967
-38.278 -45.374 43.762
18.090 46.548 127.807
Diagonalized sT*s matrix:
sDSO 273.421 264.855 228.567 iso= 255.614
sPSO -223.504 -331.699 -88.876 iso= -214.693
--------------- --------------- ---------------
Total 49.917 -66.845 139.691 iso= 40.921
Orientation:
X 0.8753631 0.4729309 0.1003779
Y -0.4826605 0.8428817 0.2378850
Z 0.0278965 -0.2566842 0.9660926
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.249 2.193 -3.268
-0.779 262.417 -8.915
-2.693 -7.072 225.005
Paramagnetic contribution to the shielding tensor (ppm):
-220.407 -3.709 9.651
3.366 -320.630 49.089
9.977 47.532 -84.055
Total shielding tensor (ppm):
48.842 -1.516 6.383
2.586 -58.213 40.173
7.284 40.460 140.950
Diagonalized sT*s matrix:
sDSO 269.615 263.846 223.209 iso= 252.223
sPSO -222.549 -328.595 -73.947 iso= -208.364
--------------- --------------- ---------------
Total 47.067 -64.750 149.262 iso= 43.860
Orientation:
X 0.9923499 -0.1003856 0.0718633
Y 0.0851233 0.9779598 0.1906532
Z -0.0894183 -0.1830774 0.9790235
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.547 1.577 -0.731
-2.098 246.167 -2.272
-0.966 -0.733 228.569
Paramagnetic contribution to the shielding tensor (ppm):
-109.423 5.116 3.475
4.022 -91.818 2.926
2.445 1.477 -75.010
Total shielding tensor (ppm):
138.124 6.693 2.744
1.924 154.349 0.654
1.479 0.744 153.560
Diagonalized sT*s matrix:
sDSO 247.466 233.750 241.068 iso= 240.761
sPSO -110.626 -80.594 -85.030 iso= -92.083
--------------- --------------- ---------------
Total 136.840 153.156 156.038 iso= 148.678
Orientation:
X 0.9680323 -0.0094368 -0.2506479
Y -0.2253165 -0.4717880 -0.8524368
Z -0.1102084 0.8816615 -0.4588323
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.965 0.213 4.423
3.303 248.804 0.646
6.363 1.278 234.779
Paramagnetic contribution to the shielding tensor (ppm):
-94.880 -3.164 0.140
-6.927 -98.779 1.773
-7.977 -4.152 -82.631
Total shielding tensor (ppm):
154.085 -2.951 4.563
-3.624 150.025 2.419
-1.614 -2.875 152.149
Diagonalized sT*s matrix:
sDSO 249.277 234.487 248.785 iso= 244.183
sPSO -101.156 -82.733 -92.400 iso= -92.096
--------------- --------------- ---------------
Total 148.121 151.754 156.384 iso= 152.086
Orientation:
X 0.5021702 -0.2217207 0.8358618
Y 0.8559979 0.2647623 -0.4440367
Z -0.1228526 0.9384779 0.3227482
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.716 3.509 3.089
5.158 251.727 -7.898
2.717 -6.070 241.228
Paramagnetic contribution to the shielding tensor (ppm):
-99.011 -0.709 0.669
3.087 -115.218 6.492
-5.784 11.006 -99.840
Total shielding tensor (ppm):
154.705 2.800 3.758
8.245 136.509 -1.406
-3.067 4.935 141.388
Diagonalized sT*s matrix:
sDSO 252.778 238.051 255.843 iso= 248.890
sPSO -118.191 -96.327 -99.551 iso= -104.689
--------------- --------------- ---------------
Total 134.587 141.724 156.291 iso= 144.201
Orientation:
X -0.2413702 -0.1201446 -0.9629671
Y 0.9397703 0.2185334 -0.2628212
Z -0.2420171 0.9684051 -0.0601609
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
38.023 -1.760 8.150
-1.942 15.294 4.832
8.084 5.408 28.591
Paramagnetic contribution to the shielding tensor (ppm):
-8.299 1.120 -7.793
0.586 9.683 -5.381
-9.240 -5.661 -4.884
Total shielding tensor (ppm):
29.724 -0.639 0.357
-1.356 24.977 -0.549
-1.156 -0.253 23.707
Diagonalized sT*s matrix:
sDSO 31.774 12.739 37.394 iso= 27.303
sPSO -8.258 12.213 -7.455 iso= -1.166
--------------- --------------- ---------------
Total 23.517 24.952 29.940 iso= 26.136
Orientation:
X 0.0982727 0.1625840 -0.9817886
Y 0.3368532 0.9228920 0.1865482
Z 0.9364146 -0.3490513 0.0359282
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.475 -3.777 -3.602
-3.234 24.485 7.133
-2.895 6.397 36.498
Paramagnetic contribution to the shielding tensor (ppm):
-1.281 2.152 0.793
2.433 0.909 -7.327
2.108 -6.959 -12.897
Total shielding tensor (ppm):
29.194 -1.625 -2.809
-0.801 25.394 -0.193
-0.787 -0.563 23.600
Diagonalized sT*s matrix:
sDSO 35.714 21.119 34.625 iso= 30.486
sPSO -12.849 4.237 -4.657 iso= -4.423
--------------- --------------- ---------------
Total 22.866 25.355 29.967 iso= 26.063
Orientation:
X 0.3314032 0.1363865 -0.9335795
Y 0.2789078 0.9311122 0.2350331
Z 0.9013226 -0.3382733 0.2705343
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.051 -2.348 1.550
-1.924 28.855 5.662
-1.303 7.387 38.961
Paramagnetic contribution to the shielding tensor (ppm):
-1.348 2.269 -1.173
2.441 -4.274 -6.113
3.258 -8.347 -15.645
Total shielding tensor (ppm):
28.703 -0.079 0.377
0.517 24.580 -0.451
1.955 -0.959 23.317
Diagonalized sT*s matrix:
sDSO 41.955 25.524 30.389 iso= 32.622
sPSO -19.177 -0.645 -1.445 iso= -7.089
--------------- --------------- ---------------
Total 22.777 24.879 28.944 iso= 25.533
Orientation:
X -0.1762200 0.0610588 -0.9824552
Y 0.3734111 0.9276191 -0.0093268
Z 0.9107747 -0.3685033 -0.1862651
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.477 -2.319 -2.492
-0.097 35.338 1.929
0.290 -0.430 36.422
Paramagnetic contribution to the shielding tensor (ppm):
-0.141 1.555 0.968
-1.649 -8.929 -1.004
-3.194 2.450 -7.250
Total shielding tensor (ppm):
29.336 -0.764 -1.524
-1.746 26.408 0.925
-2.904 2.019 29.172
Diagonalized sT*s matrix:
sDSO 34.697 31.645 34.895 iso= 33.746
sPSO -8.962 -4.583 -2.776 iso= -5.440
--------------- --------------- ---------------
Total 25.735 27.063 32.119 iso= 28.305
Orientation:
X 0.1296767 -0.7179392 -0.6839206
Y 0.9369749 -0.1369628 0.3214332
Z -0.3244412 -0.6824988 0.6549301
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.675 5.407 -2.010
9.492 39.419 -5.705
-4.118 -7.345 21.528
Paramagnetic contribution to the shielding tensor (ppm):
-7.830 -6.440 1.877
-11.527 -13.852 4.972
4.643 6.414 2.697
Total shielding tensor (ppm):
26.845 -1.033 -0.133
-2.035 25.567 -0.733
0.524 -0.931 24.225
Diagonalized sT*s matrix:
sDSO 22.373 43.827 29.422 iso= 31.874
sPSO 1.345 -18.883 -1.448 iso= -6.328
--------------- --------------- ---------------
Total 23.718 24.944 27.974 iso= 25.546
Orientation:
X 0.2160943 0.5446820 -0.8103239
Y 0.5448362 0.6214309 0.5630073
Z 0.8102202 -0.5631564 -0.1624748
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.359 -4.189 0.584
-8.369 42.845 -5.097
0.398 -4.685 17.039
Paramagnetic contribution to the shielding tensor (ppm):
-2.230 4.027 -0.749
8.475 -17.672 4.672
-0.545 4.289 6.429
Total shielding tensor (ppm):
27.130 -0.162 -0.165
0.106 25.173 -0.426
-0.146 -0.396 23.468
Diagonalized sT*s matrix:
sDSO 16.140 43.705 29.398 iso= 29.748
sPSO 7.227 -18.438 -2.262 iso= -4.491
--------------- --------------- ---------------
Total 23.367 25.267 27.136 iso= 25.257
Orientation:
X 0.0427104 -0.0012214 -0.9990867
Y 0.2223967 0.9749208 0.0083155
Z 0.9740203 -0.2225488 0.0419109
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.606 -0.055 -7.133
-2.258 24.191 0.162
-5.262 2.789 31.373
Paramagnetic contribution to the shielding tensor (ppm):
-0.086 -1.090 3.140
1.442 2.970 1.265
0.756 -1.796 -1.045
Total shielding tensor (ppm):
29.520 -1.145 -3.993
-0.816 27.161 1.427
-4.506 0.993 30.328
Diagonalized sT*s matrix:
sDSO 24.223 23.983 36.964 iso= 28.390
sPSO 1.426 2.856 -2.442 iso= 0.613
--------------- --------------- ---------------
Total 25.649 26.839 34.521 iso= 29.003
Orientation:
X -0.7257296 0.1967490 -0.6592468
Y 0.0775313 0.9755202 0.2057892
Z -0.6835974 -0.0982351 0.7232181
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.956 -0.107 7.752
-4.119 21.124 -2.191
5.643 -2.626 25.783
Paramagnetic contribution to the shielding tensor (ppm):
-4.649 -1.997 -4.231
2.410 6.669 1.335
-1.237 1.522 1.350
Total shielding tensor (ppm):
32.307 -2.103 3.521
-1.709 27.793 -0.856
4.405 -1.103 27.134
Diagonalized sT*s matrix:
sDSO 22.748 20.971 40.144 iso= 27.954
sPSO 2.239 6.193 -5.062 iso= 1.123
--------------- --------------- ---------------
Total 24.987 27.164 35.082 iso= 29.078
Orientation:
X -0.4737067 0.2421115 0.8467490
Y -0.0205965 0.9581604 -0.2854900
Z 0.8804418 0.1526786 0.4489004
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.012 8.868 -4.118
12.272 31.923 -3.454
-1.662 -2.212 25.147
Paramagnetic contribution to the shielding tensor (ppm):
0.305 -5.046 3.166
-8.643 -0.619 1.817
0.607 0.264 0.300
Total shielding tensor (ppm):
31.318 3.822 -0.953
3.629 31.305 -1.637
-1.055 -1.947 25.447
Diagonalized sT*s matrix:
sDSO 24.161 20.973 42.949 iso= 29.361
sPSO 0.781 6.725 -7.519 iso= -0.004
--------------- --------------- ---------------
Total 24.942 27.698 35.430 iso= 29.357
Orientation:
X -0.0114758 -0.7300215 -0.6833278
Y 0.2740751 0.6549054 -0.7042597
Z 0.9616398 -0.1953651 0.1925652
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.726 2.209 1.299
2.639 28.704 4.404
1.685 0.849 36.654
Paramagnetic contribution to the shielding tensor (ppm):
2.260 -2.143 0.786
-3.019 -0.715 -0.973
-0.020 2.898 -4.032
Total shielding tensor (ppm):
27.986 0.066 2.084
-0.380 27.989 3.431
1.665 3.748 32.622
Diagonalized sT*s matrix:
sDSO 29.082 24.380 37.621 iso= 30.361
sPSO -3.541 3.737 -2.683 iso= -0.829
--------------- --------------- ---------------
Total 25.541 28.118 34.938 iso= 29.532
Orientation:
X 0.4276826 0.8768503 0.2195934
Y 0.7552203 -0.4801126 0.4462445
Z -0.4967192 0.0250096 0.8675509
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.701 -3.998 -0.455
-3.766 44.446 -2.093
1.427 -2.767 25.968
Paramagnetic contribution to the shielding tensor (ppm):
3.634 1.877 0.868
2.506 -10.854 1.126
-0.959 1.766 -0.683
Total shielding tensor (ppm):
29.335 -2.122 0.413
-1.261 33.593 -0.967
0.468 -1.001 25.285
Diagonalized sT*s matrix:
sDSO 25.656 25.293 45.166 iso= 32.038
sPSO -0.501 3.454 -10.856 iso= -2.634
--------------- --------------- ---------------
Total 25.155 28.748 34.310 iso= 29.404
Orientation:
X -0.0616045 -0.9445308 0.3225934
Y 0.1032944 -0.3275051 -0.9391862
Z 0.9927412 -0.0245360 0.1177406
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.466 0.797 -0.652
-0.014 31.965 -2.588
-2.008 1.452 38.971
Paramagnetic contribution to the shielding tensor (ppm):
2.851 -0.454 1.345
0.717 -5.773 1.691
2.040 -2.348 -5.032
Total shielding tensor (ppm):
29.317 0.343 0.692
0.703 26.193 -0.897
0.033 -0.896 33.939
Diagonalized sT*s matrix:
sDSO 31.708 26.885 38.809 iso= 32.467
sPSO -5.712 2.507 -4.749 iso= -2.651
--------------- --------------- ---------------
Total 25.996 29.393 34.060 iso= 29.816
Orientation:
X -0.1644201 0.9846636 0.0583400
Y 0.9793916 0.1700008 -0.1090497
Z 0.1172951 -0.0392078 0.9923228
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 62.093 129.329
1 C 27.179 164.345
2 C 129.522 28.702
3 C 40.921 148.155
4 C 43.860 158.103
5 C 148.678 11.040
6 C 152.086 6.447
7 C 144.201 18.136
8 H 26.136 5.705
9 H 26.063 5.857
10 H 25.533 5.116
11 H 28.305 5.720
12 H 25.546 3.643
13 H 25.257 2.819
14 H 29.003 8.277
15 H 29.078 9.006
16 H 29.357 9.110
17 H 29.532 8.109
18 H 29.404 7.359
19 H 29.816 6.366
NMR shielding tensor and spin rotation calculation done in 1.7 sec
Maximum memory used throughout the entire PROP-calculation: 102.6 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 ... 87.700 sec (= 1.462 min)
Startup calculation ... 3.118 sec (= 0.052 min) 3.6 %
SCF iterations ... 40.170 sec (= 0.670 min) 45.8 %
Property integrals ... 37.734 sec (= 0.629 min) 43.0 %
SCF Response ... 4.166 sec (= 0.069 min) 4.7 %
Property calculations ... 2.513 sec (= 0.042 min) 2.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 28 seconds 415 msec
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