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*****************
* O R C A *
*****************
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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 14:24:48 2026
* Host name: algochem-pc1
* Process ID: 79126
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18}
***********************************
***************************************
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 -2.449462 -0.245890 0.168706
C -1.488406 0.889737 0.381353
C -0.232767 0.766684 -0.538035
C 0.762823 1.843459 -0.179561
C 2.059479 1.600374 0.115023
C 2.597026 0.238558 0.088859
C 1.812931 -0.814414 -0.233108
C 0.346520 -0.696656 -0.571932
C -0.474623 -1.684481 0.315587
C -1.955313 -1.500457 0.135971
H -3.525952 -0.045412 0.043225
H -1.968950 1.875952 0.220062
H -1.137631 0.887283 1.439949
H -0.600671 0.996076 -1.562768
H 0.372707 2.875073 -0.147562
H 2.732379 2.431219 0.379359
H 3.658987 0.082470 0.335503
H 2.233357 -1.834538 -0.241286
H 0.224236 -1.072003 -1.612240
H -0.156501 -2.724600 0.100073
H -0.201658 -1.493551 1.379913
H -2.608511 -2.374881 -0.017091
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.628812 -0.464665 0.318808
1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653
2 C 6.0000 0 12.011 -0.439866 1.448823 -1.016739
3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321
4 C 6.0000 0 12.011 3.891851 3.024269 0.217362
5 C 6.0000 0 12.011 4.907668 0.450809 0.167919
6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510
7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080795
8 C 6.0000 0 12.011 -0.896907 -3.183208 0.596373
9 C 6.0000 0 12.011 -3.695006 -2.835453 0.256948
10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081683
11 H 1.0000 0 1.008 -3.720776 3.545036 0.415857
12 H 1.0000 0 1.008 -2.149811 1.676722 2.721109
13 H 1.0000 0 1.008 -1.135104 1.882311 -2.953204
14 H 1.0000 0 1.008 0.704314 5.433101 -0.278852
15 H 1.0000 0 1.008 5.163448 4.594338 0.716885
16 H 1.0000 0 1.008 6.914483 0.155846 0.634009
17 H 1.0000 0 1.008 4.220433 -3.466774 -0.455964
18 H 1.0000 0 1.008 0.423745 -2.025792 -3.046692
19 H 1.0000 0 1.008 -0.295744 -5.148748 0.189111
20 H 1.0000 0 1.008 -0.381078 -2.822402 2.607658
21 H 1.0000 0 1.008 -4.929371 -4.487875 -0.032297
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502829353211 0.00000000 0.00000000
C 2 1 0 1.561103979136 111.80620704 0.00000000
C 3 2 1 1.509684555595 109.53397024 186.07633488
C 4 3 2 1.351734749356 123.78520219 127.00471717
C 5 4 3 1.464303298487 121.03048778 0.71666188
C 6 5 4 1.351746185827 121.04867792 0.12994447
C 7 6 5 1.509645610884 123.78955595 359.29467923
C 8 7 6 1.561334055363 109.50755403 232.50837190
C 1 2 3 1.348774692792 118.16556483 47.05605604
H 1 2 3 1.102164974015 120.21589171 227.12052916
H 2 1 3 1.108854070129 111.98491934 123.25270378
H 2 1 3 1.115201602383 109.49958933 240.58231158
H 3 2 1 1.112677744978 105.08112243 71.62320121
H 4 3 2 1.103377485022 116.14067842 308.13725898
H 5 4 3 1.101349783185 120.18044171 180.65441205
H 6 5 4 1.101343675698 118.80158825 180.01851483
H 7 6 5 1.103393799392 120.06154063 180.40208902
H 8 7 6 1.112690200338 106.87460550 119.18191812
H 9 8 7 1.108826147437 109.39669567 298.12604147
H 9 8 7 1.115237190198 107.78501871 52.96576755
H 10 1 2 1.102140161152 121.61500176 180.03658299
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839935903588 0.00000000 0.00000000
C 2 1 0 2.950058987142 111.80620704 0.00000000
C 3 2 1 2.852890358684 109.53397024 186.07633488
C 4 3 2 2.554408481988 123.78520219 127.00471717
C 5 4 3 2.767132211139 121.03048778 0.71666188
C 6 5 4 2.554430093786 121.04867792 0.12994447
C 7 6 5 2.852816763847 123.78955595 359.29467923
C 8 7 6 2.950493768200 109.50755403 232.50837190
C 1 2 3 2.548814785740 118.16556483 47.05605604
H 1 2 3 2.082789955288 120.21589171 227.12052916
H 2 1 3 2.095430515028 111.98491934 123.25270378
H 2 1 3 2.107425612613 109.49958933 240.58231158
H 3 2 1 2.102656213317 105.08112243 71.62320121
H 4 3 2 2.085081269026 116.14067842 308.13725898
H 5 4 3 2.081249467873 120.18044171 180.65441205
H 6 5 4 2.081237926396 118.80158825 180.01851483
H 7 6 5 2.085112098717 120.06154063 180.40208902
H 8 7 6 2.102679750537 106.87460550 119.18191812
H 9 8 7 2.095377748788 109.39669567 298.12604147
H 9 8 7 2.107492863838 107.78501871 52.96576755
H 10 1 2 2.082743065773 121.61500176 180.03658299
---------------------
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 8C basis set group => 1
Atom 9C basis set group => 1
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
Atom 20H basis set group => 2
Atom 21H 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 8C basis set group => 1
Atom 9C basis set group => 1
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
Atom 20H basis set group => 2
Atom 21H 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 8C basis set group => 1
Atom 9C basis set group => 1
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
Atom 20H basis set group => 2
Atom 21H 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 8C basis set group => 1
Atom 9C basis set group => 1
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
Atom 20H basis set group => 2
Atom 21H 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 8C basis set group => 1
Atom 9C basis set group => 1
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
Atom 20H basis set group => 2
Atom 21H 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 ... 22
Number of basis functions ... 1116
Number of shells ... 332
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 ... 4904
# of shells in Aux-J ... 1144
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4904
# of shells in Aux-JK ... 1144
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4904
# of shells in Aux-C ... 1144
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 332
=> 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 ... 55278
Shell pairs after pre-screening ... 45205
Total number of primitive shell pairs ... 138162
Primitive shell pairs kept ... 82162
la=0 lb=0: 4395 shell pairs
la=1 lb=0: 10706 shell pairs
la=1 lb=1: 6309 shell pairs
la=2 lb=0: 5445 shell pairs
la=2 lb=1: 6388 shell pairs
la=2 lb=2: 1671 shell pairs
la=3 lb=0: 2647 shell pairs
la=3 lb=1: 3009 shell pairs
la=3 lb=2: 1560 shell pairs
la=3 lb=3: 381 shell pairs
la=4 lb=0: 867 shell pairs
la=4 lb=1: 1012 shell pairs
la=4 lb=2: 526 shell pairs
la=4 lb=3: 242 shell pairs
la=4 lb=4: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 1116 fit in memory
:Max Core in MB = 4096.00
MB in use = 64.87
MB left = 4031.13
MB needed = 19.02
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636858887622 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.761e-06
Time for diagonalization ... 0.130 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.082 sec
Total time needed ... 0.221 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 ... 102574
Total number of batches ... 1615
Average number of points per batch ... 63
Average number of grid points per atom ... 4662
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 117.1 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 .... 4904
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 72
Basis Dimension Dim .... 1116
Nuclear Repulsion ENuc .... 502.6368588876 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 ( 0.4 sec)
Making the grid ... done ( 0.4 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.7 sec)
promolecular density results
# of electrons = 71.993957398
EX = -54.616728125
EC = -2.371983097
EX+EC = -56.988711222
Transforming the Hamiltonian ... done ( 0.3 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 2.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 3.0 sec
Maximum memory used throughout the entire GUESS-calculation: 112.0 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 -388.2254828779661580 0.00e+00 1.22e-03 4.79e-02 1.43e-01 0.700 8.7
2 -388.3383802964931988 -1.13e-01 9.24e-04 3.71e-02 6.92e-02 0.700 9.6
***Turning on AO-DIIS***
3 -388.3808441566233682 -4.25e-02 5.03e-04 9.73e-03 2.40e-02 0.700 10.7
4 -388.4056853609194491 -2.48e-02 1.16e-03 2.58e-02 1.46e-02 0.000 8.2
5 -388.4608664206310209 -5.52e-02 1.76e-04 6.07e-03 4.73e-03 0.000 8.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.4612843294279969 -4.18e-04 8.92e-05 2.62e-03 1.04e-03 7.8
*** Restarting incremental Fock matrix formation ***
7 -388.4613095596548078 -2.52e-05 1.17e-04 3.70e-03 2.11e-04 8.3
8 -388.4613118647786791 -2.31e-06 3.64e-05 1.17e-03 3.23e-04 7.5
9 -388.4613123365970182 -4.72e-07 3.36e-05 1.05e-03 3.08e-04 6.8
10 -388.4613131519338936 -8.15e-07 8.84e-06 2.49e-04 6.97e-05 6.2
11 -388.4613134710465943 -3.19e-07 1.09e-05 3.32e-04 2.49e-05 5.7
12 -388.4613135501619468 -7.91e-08 6.34e-06 3.78e-04 9.23e-06 5.3
13 -388.4613134354686395 1.15e-07 4.34e-06 2.40e-04 8.40e-06 6.3
14 -388.4613136817317240 -2.46e-07 9.28e-06 5.24e-04 5.18e-06 6.1
15 -388.4613136839222420 -2.19e-09 3.47e-06 1.42e-04 9.86e-06 7.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.46131351665150 Eh -10570.56974 eV
Components:
Nuclear Repulsion : 502.63685888762183 Eh 13677.44428 eV
Electronic Energy : -891.09817240427333 Eh -24248.01402 eV
One Electron Energy: -1519.05494724424693 Eh -41335.58658 eV
Two Electron Energy: 627.95677483997360 Eh 17087.57256 eV
Virial components:
Potential Energy : -774.75811648872593 Eh -21082.24015 eV
Kinetic Energy : 386.29680297207443 Eh 10511.67041 eV
Virial Ratio : 2.00560323183605
DFT components:
N(Alpha) : 35.999977551338 electrons
N(Beta) : 35.999977551338 electrons
N(Total) : 71.999955102675 electrons
E(X) : -56.444195004356 Eh
E(C) : -2.370387345904 Eh
E(XC) : -58.814582350260 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.1905e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4193e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4702e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0381e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.8622e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7234e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.004087 -272.2251
1 2.0000 -10.004009 -272.2229
2 2.0000 -9.995276 -271.9853
3 2.0000 -9.995241 -271.9843
4 2.0000 -9.989234 -271.8209
5 2.0000 -9.989203 -271.8200
6 2.0000 -9.987611 -271.7767
7 2.0000 -9.987394 -271.7708
8 2.0000 -9.986054 -271.7343
9 2.0000 -9.985453 -271.7180
10 2.0000 -0.792304 -21.5597
11 2.0000 -0.745498 -20.2860
12 2.0000 -0.708835 -19.2884
13 2.0000 -0.678033 -18.4502
14 2.0000 -0.654247 -17.8030
15 2.0000 -0.577558 -15.7162
16 2.0000 -0.553173 -15.0526
17 2.0000 -0.540836 -14.7169
18 2.0000 -0.467942 -12.7333
19 2.0000 -0.463498 -12.6124
20 2.0000 -0.447192 -12.1687
21 2.0000 -0.428623 -11.6634
22 2.0000 -0.413128 -11.2418
23 2.0000 -0.377526 -10.2730
24 2.0000 -0.376181 -10.2364
25 2.0000 -0.371234 -10.1018
26 2.0000 -0.349586 -9.5127
27 2.0000 -0.337918 -9.1952
28 2.0000 -0.332280 -9.0418
29 2.0000 -0.313402 -8.5281
30 2.0000 -0.306963 -8.3529
31 2.0000 -0.281147 -7.6504
32 2.0000 -0.274699 -7.4749
33 2.0000 -0.271805 -7.3962
34 2.0000 -0.217678 -5.9233
35 2.0000 -0.185836 -5.0569
36 0.0000 -0.061955 -1.6859
37 0.0000 -0.023744 -0.6461
38 0.0000 -0.007886 -0.2146
39 0.0000 0.009762 0.2656
40 0.0000 0.009866 0.2685
41 0.0000 0.013492 0.3671
42 0.0000 0.027902 0.7593
43 0.0000 0.033445 0.9101
44 0.0000 0.037746 1.0271
45 0.0000 0.044980 1.2240
46 0.0000 0.049991 1.3603
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.171238
1 C : -0.186253
2 C : -0.044732
3 C : -0.192343
4 C : -0.115158
5 C : -0.113354
6 C : -0.192474
7 C : -0.044313
8 C : -0.186428
9 C : -0.168113
10 H : 0.096286
11 H : 0.125221
12 H : 0.135658
13 H : 0.120356
14 H : 0.110202
15 H : 0.120484
16 H : 0.120235
17 H : 0.109294
18 H : 0.119785
19 H : 0.125757
20 H : 0.135394
21 H : 0.095735
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.256973 s : 3.256973
pz : 0.966062 p : 2.818568
px : 0.978156
py : 0.874350
dz2 : 0.005478 d : 0.086615
dxz : 0.007004
dyz : 0.020670
dx2y2 : 0.038188
dxy : 0.015274
f0 : 0.000990 f : 0.008498
f+1 : 0.000902
f-1 : 0.000834
f+2 : 0.000493
f-2 : 0.001035
f+3 : 0.001714
f-3 : 0.002528
g0 : 0.000024 g : 0.000584
g+1 : 0.000020
g-1 : 0.000063
g+2 : 0.000039
g-2 : 0.000042
g+3 : 0.000072
g-3 : 0.000023
g+4 : 0.000152
g-4 : 0.000150
1 C s : 3.251778 s : 3.251778
pz : 1.015653 p : 2.815943
px : 0.859498
py : 0.940792
dz2 : 0.034577 d : 0.110796
dxz : 0.015486
dyz : 0.011261
dx2y2 : 0.024560
dxy : 0.024913
f0 : 0.000845 f : 0.007276
f+1 : 0.001208
f-1 : 0.000653
f+2 : 0.000903
f-2 : 0.001116
f+3 : 0.001165
f-3 : 0.001387
g0 : 0.000051 g : 0.000460
g+1 : 0.000090
g-1 : 0.000023
g+2 : 0.000030
g-2 : 0.000045
g+3 : 0.000049
g-3 : 0.000027
g+4 : 0.000059
g-4 : 0.000085
2 C s : 3.392702 s : 3.392702
pz : 0.939569 p : 2.534348
px : 0.812213
py : 0.782566
dz2 : 0.029710 d : 0.108443
dxz : 0.018584
dyz : 0.024718
dx2y2 : 0.019405
dxy : 0.016026
f0 : 0.001065 f : 0.008739
f+1 : 0.001376
f-1 : 0.000824
f+2 : 0.000979
f-2 : 0.001268
f+3 : 0.001314
f-3 : 0.001912
g0 : 0.000044 g : 0.000500
g+1 : 0.000078
g-1 : 0.000035
g+2 : 0.000034
g-2 : 0.000052
g+3 : 0.000056
g-3 : 0.000041
g+4 : 0.000083
g-4 : 0.000078
3 C s : 3.267739 s : 3.267739
pz : 0.964707 p : 2.830014
px : 0.874607
py : 0.990701
dz2 : 0.011254 d : 0.085499
dxz : 0.023551
dyz : 0.005570
dx2y2 : 0.028470
dxy : 0.016654
f0 : 0.000786 f : 0.008517
f+1 : 0.001190
f-1 : 0.000837
f+2 : 0.000849
f-2 : 0.000854
f+3 : 0.001859
f-3 : 0.002142
g0 : 0.000039 g : 0.000574
g+1 : 0.000047
g-1 : 0.000012
g+2 : 0.000057
g-2 : 0.000037
g+3 : 0.000066
g-3 : 0.000043
g+4 : 0.000121
g-4 : 0.000151
4 C s : 3.200115 s : 3.200115
pz : 0.958283 p : 2.827573
px : 0.919765
py : 0.949525
dz2 : 0.005970 d : 0.078371
dxz : 0.015639
dyz : 0.016326
dx2y2 : 0.011984
dxy : 0.028452
f0 : 0.001098 f : 0.008497
f+1 : 0.001000
f-1 : 0.000715
f+2 : 0.001154
f-2 : 0.000592
f+3 : 0.001728
f-3 : 0.002210
g0 : 0.000032 g : 0.000602
g+1 : 0.000043
g-1 : 0.000030
g+2 : 0.000060
g-2 : 0.000025
g+3 : 0.000085
g-3 : 0.000036
g+4 : 0.000154
g-4 : 0.000138
5 C s : 3.200051 s : 3.200051
pz : 0.957783 p : 2.826301
px : 0.993424
py : 0.875094
dz2 : 0.006356 d : 0.077906
dxz : 0.007912
dyz : 0.023521
dx2y2 : 0.027757
dxy : 0.012361
f0 : 0.001063 f : 0.008493
f+1 : 0.000804
f-1 : 0.000956
f+2 : 0.000625
f-2 : 0.001141
f+3 : 0.001448
f-3 : 0.002456
g0 : 0.000033 g : 0.000602
g+1 : 0.000026
g-1 : 0.000045
g+2 : 0.000024
g-2 : 0.000063
g+3 : 0.000094
g-3 : 0.000027
g+4 : 0.000150
g-4 : 0.000140
6 C s : 3.266824 s : 3.266824
pz : 0.964073 p : 2.830672
px : 0.889475
py : 0.977124
dz2 : 0.011533 d : 0.085891
dxz : 0.018207
dyz : 0.011017
dx2y2 : 0.018425
dxy : 0.026709
f0 : 0.000768 f : 0.008514
f+1 : 0.001101
f-1 : 0.000944
f+2 : 0.000861
f-2 : 0.000856
f+3 : 0.001603
f-3 : 0.002380
g0 : 0.000041 g : 0.000574
g+1 : 0.000029
g-1 : 0.000028
g+2 : 0.000036
g-2 : 0.000061
g+3 : 0.000084
g-3 : 0.000026
g+4 : 0.000119
g-4 : 0.000150
7 C s : 3.395019 s : 3.395019
pz : 0.944567 p : 2.532615
px : 0.757182
py : 0.830867
dz2 : 0.030520 d : 0.107444
dxz : 0.017059
dyz : 0.024902
dx2y2 : 0.015619
dxy : 0.019344
f0 : 0.001077 f : 0.008735
f+1 : 0.001077
f-1 : 0.001090
f+2 : 0.001262
f-2 : 0.000959
f+3 : 0.001202
f-3 : 0.002069
g0 : 0.000048 g : 0.000500
g+1 : 0.000042
g-1 : 0.000071
g+2 : 0.000047
g-2 : 0.000032
g+3 : 0.000063
g-3 : 0.000032
g+4 : 0.000085
g-4 : 0.000080
8 C s : 3.251756 s : 3.251756
pz : 1.020001 p : 2.816187
px : 0.846705
py : 0.949481
dz2 : 0.034390 d : 0.110755
dxz : 0.018855
dyz : 0.008551
dx2y2 : 0.026371
dxy : 0.022588
f0 : 0.000863 f : 0.007270
f+1 : 0.001055
f-1 : 0.000738
f+2 : 0.001105
f-2 : 0.000912
f+3 : 0.001102
f-3 : 0.001496
g0 : 0.000051 g : 0.000460
g+1 : 0.000067
g-1 : 0.000048
g+2 : 0.000042
g-2 : 0.000028
g+3 : 0.000046
g-3 : 0.000030
g+4 : 0.000062
g-4 : 0.000085
9 C s : 3.255238 s : 3.255238
pz : 0.966139 p : 2.817463
px : 0.932167
py : 0.919157
dz2 : 0.004997 d : 0.086348
dxz : 0.015110
dyz : 0.013220
dx2y2 : 0.014436
dxy : 0.038585
f0 : 0.001015 f : 0.008479
f+1 : 0.000824
f-1 : 0.000859
f+2 : 0.001089
f-2 : 0.000446
f+3 : 0.001675
f-3 : 0.002570
g0 : 0.000023 g : 0.000583
g+1 : 0.000028
g-1 : 0.000056
g+2 : 0.000043
g-2 : 0.000036
g+3 : 0.000079
g-3 : 0.000016
g+4 : 0.000157
g-4 : 0.000145
10 H s : 0.854521 s : 0.854521
pz : 0.018076 p : 0.044413
px : 0.016929
py : 0.009408
dz2 : 0.000602 d : 0.004702
dxz : 0.001230
dyz : 0.000114
dx2y2 : 0.001398
dxy : 0.001356
f0 : 0.000003 f : 0.000079
f+1 : 0.000028
f-1 : 0.000001
f+2 : 0.000003
f-2 : 0.000001
f+3 : 0.000037
f-3 : 0.000007
11 H s : 0.827767 s : 0.827767
pz : 0.013725 p : 0.041247
px : 0.013939
py : 0.013582
dz2 : 0.000708 d : 0.005679
dxz : 0.000484
dyz : 0.001203
dx2y2 : 0.001672
dxy : 0.001612
f0 : 0.000004 f : 0.000087
f+1 : 0.000006
f-1 : 0.000021
f+2 : 0.000001
f-2 : 0.000005
f+3 : 0.000047
f-3 : 0.000003
12 H s : 0.814077 s : 0.814077
pz : 0.015249 p : 0.044736
px : 0.013714
py : 0.015773
dz2 : 0.001724 d : 0.005444
dxz : 0.001645
dyz : 0.001449
dx2y2 : 0.000156
dxy : 0.000470
f0 : 0.000042 f : 0.000085
f+1 : 0.000038
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.820144 s : 0.820144
pz : 0.016313 p : 0.052780
px : 0.018713
py : 0.017754
dz2 : 0.001976 d : 0.006634
dxz : 0.002018
dyz : 0.001652
dx2y2 : 0.000382
dxy : 0.000607
f0 : 0.000027 f : 0.000086
f+1 : 0.000037
f-1 : 0.000013
f+2 : 0.000001
f-2 : 0.000007
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.840144 s : 0.840144
pz : 0.017311 p : 0.044719
px : 0.010760
py : 0.016648
dz2 : 0.000599 d : 0.004853
dxz : 0.000266
dyz : 0.001099
dx2y2 : 0.001576
dxy : 0.001313
f0 : 0.000001 f : 0.000082
f+1 : 0.000004
f-1 : 0.000029
f+2 : -0.000000
f-2 : 0.000000
f+3 : 0.000039
f-3 : 0.000009
15 H s : 0.828614 s : 0.828614
pz : 0.017284 p : 0.045915
px : 0.012534
py : 0.016096
dz2 : 0.000703 d : 0.004908
dxz : 0.000633
dyz : 0.000770
dx2y2 : 0.001499
dxy : 0.001303
f0 : 0.000010 f : 0.000079
f+1 : 0.000007
f-1 : 0.000010
f+2 : -0.000000
f-2 : 0.000015
f+3 : 0.000036
f-3 : 0.000003
16 H s : 0.828831 s : 0.828831
pz : 0.017209 p : 0.045943
px : 0.018382
py : 0.010352
dz2 : 0.000702 d : 0.004912
dxz : 0.001265
dyz : 0.000117
dx2y2 : 0.001292
dxy : 0.001536
f0 : 0.000009 f : 0.000079
f+1 : 0.000018
f-1 : 0.000000
f+2 : 0.000012
f-2 : 0.000000
f+3 : 0.000036
f-3 : 0.000004
17 H s : 0.840852 s : 0.840852
pz : 0.017275 p : 0.044907
px : 0.012048
py : 0.015584
dz2 : 0.000609 d : 0.004865
dxz : 0.000189
dyz : 0.001164
dx2y2 : 0.001296
dxy : 0.001607
f0 : 0.000001 f : 0.000082
f+1 : 0.000005
f-1 : 0.000028
f+2 : 0.000000
f-2 : -0.000000
f+3 : 0.000046
f-3 : 0.000002
18 H s : 0.820549 s : 0.820549
pz : 0.016316 p : 0.052943
px : 0.018823
py : 0.017804
dz2 : 0.001962 d : 0.006637
dxz : 0.001951
dyz : 0.001830
dx2y2 : 0.000589
dxy : 0.000304
f0 : 0.000034 f : 0.000086
f+1 : 0.000006
f-1 : 0.000040
f+2 : 0.000005
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
19 H s : 0.827393 s : 0.827393
pz : 0.013475 p : 0.041101
px : 0.014263
py : 0.013362
dz2 : 0.000772 d : 0.005663
dxz : 0.000163
dyz : 0.001472
dx2y2 : 0.001561
dxy : 0.001695
f0 : 0.000006 f : 0.000086
f+1 : 0.000002
f-1 : 0.000021
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000028
f-3 : 0.000019
20 H s : 0.814334 s : 0.814334
pz : 0.014980 p : 0.044732
px : 0.014953
py : 0.014799
dz2 : 0.001688 d : 0.005455
dxz : 0.001671
dyz : 0.001496
dx2y2 : 0.000467
dxy : 0.000132
f0 : 0.000044 f : 0.000085
f+1 : 0.000024
f-1 : 0.000013
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
21 H s : 0.855032 s : 0.855032
pz : 0.018084 p : 0.044450
px : 0.012880
py : 0.013486
dz2 : 0.000611 d : 0.004705
dxz : 0.000430
dyz : 0.000924
dx2y2 : 0.001374
dxy : 0.001366
f0 : 0.000004 f : 0.000079
f+1 : 0.000009
f-1 : 0.000017
f+2 : 0.000000
f-2 : 0.000005
f+3 : 0.000042
f-3 : 0.000001
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.094942
1 C : 0.100870
2 C : -0.003136
3 C : 0.105360
4 C : 0.061738
5 C : 0.061731
6 C : 0.105284
7 C : -0.002890
8 C : 0.100879
9 C : 0.094957
10 H : -0.081910
11 H : -0.047363
12 H : -0.041129
13 H : -0.041937
14 H : -0.071226
15 H : -0.076201
16 H : -0.076213
17 H : -0.071187
18 H : -0.041970
19 H : -0.047421
20 H : -0.041247
21 H : -0.081931
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.556927 s : 2.556927
pz : 0.783943 p : 2.750989
px : 0.965951
py : 1.001095
dz2 : 0.046025 d : 0.539386
dxz : 0.031944
dyz : 0.096324
dx2y2 : 0.203304
dxy : 0.161788
f0 : 0.002766 f : 0.054876
f+1 : 0.004611
f-1 : 0.004873
f+2 : 0.004052
f-2 : 0.008156
f+3 : 0.012345
f-3 : 0.018073
g0 : 0.000155 g : 0.002880
g+1 : 0.000175
g-1 : 0.000443
g+2 : 0.000402
g-2 : 0.000411
g+3 : 0.000131
g-3 : 0.000063
g+4 : 0.000631
g-4 : 0.000469
1 C s : 2.491075 s : 2.491075
pz : 0.920186 p : 2.762720
px : 0.903503
py : 0.939030
dz2 : 0.151728 d : 0.582709
dxz : 0.109365
dyz : 0.052885
dx2y2 : 0.122732
dxy : 0.145999
f0 : 0.008145 f : 0.060799
f+1 : 0.010228
f-1 : 0.005640
f+2 : 0.007685
f-2 : 0.008584
f+3 : 0.011375
f-3 : 0.009142
g0 : 0.000146 g : 0.001826
g+1 : 0.000325
g-1 : 0.000109
g+2 : 0.000198
g-2 : 0.000141
g+3 : 0.000193
g-3 : 0.000183
g+4 : 0.000121
g-4 : 0.000410
2 C s : 2.500359 s : 2.500359
pz : 0.932541 p : 2.738562
px : 0.898757
py : 0.907265
dz2 : 0.146052 d : 0.689917
dxz : 0.123682
dyz : 0.100335
dx2y2 : 0.152505
dxy : 0.167343
f0 : 0.008834 f : 0.072082
f+1 : 0.011029
f-1 : 0.007767
f+2 : 0.009311
f-2 : 0.009942
f+3 : 0.011069
f-3 : 0.014131
g0 : 0.000132 g : 0.002216
g+1 : 0.000330
g-1 : 0.000210
g+2 : 0.000155
g-2 : 0.000230
g+3 : 0.000229
g-3 : 0.000265
g+4 : 0.000331
g-4 : 0.000334
3 C s : 2.553423 s : 2.553423
pz : 0.783588 p : 2.737336
px : 1.004338
py : 0.949409
dz2 : 0.058125 d : 0.547981
dxz : 0.107084
dyz : 0.034691
dx2y2 : 0.167652
dxy : 0.180430
f0 : 0.002854 f : 0.053004
f+1 : 0.005312
f-1 : 0.004762
f+2 : 0.005944
f-2 : 0.006138
f+3 : 0.012722
f-3 : 0.015271
g0 : 0.000314 g : 0.002896
g+1 : 0.000316
g-1 : 0.000148
g+2 : 0.000377
g-2 : 0.000358
g+3 : 0.000198
g-3 : 0.000210
g+4 : 0.000314
g-4 : 0.000660
4 C s : 2.556510 s : 2.556510
pz : 0.806368 p : 2.777004
px : 1.010037
py : 0.960599
dz2 : 0.043293 d : 0.546522
dxz : 0.069812
dyz : 0.073143
dx2y2 : 0.146582
dxy : 0.213692
f0 : 0.003821 f : 0.055282
f+1 : 0.004466
f-1 : 0.003580
f+2 : 0.009283
f-2 : 0.004258
f+3 : 0.012863
f-3 : 0.017011
g0 : 0.000224 g : 0.002945
g+1 : 0.000321
g-1 : 0.000318
g+2 : 0.000360
g-2 : 0.000252
g+3 : 0.000282
g-3 : 0.000151
g+4 : 0.000629
g-4 : 0.000407
5 C s : 2.556497 s : 2.556497
pz : 0.807133 p : 2.776983
px : 0.974681
py : 0.995168
dz2 : 0.044443 d : 0.546561
dxz : 0.035134
dyz : 0.107402
dx2y2 : 0.212653
dxy : 0.146928
f0 : 0.003779 f : 0.055285
f+1 : 0.003069
f-1 : 0.005020
f+2 : 0.004556
f-2 : 0.009137
f+3 : 0.012126
f-3 : 0.017598
g0 : 0.000243 g : 0.002945
g+1 : 0.000237
g-1 : 0.000381
g+2 : 0.000253
g-2 : 0.000357
g+3 : 0.000283
g-3 : 0.000167
g+4 : 0.000571
g-4 : 0.000453
6 C s : 2.553404 s : 2.553404
pz : 0.784808 p : 2.737355
px : 0.947235
py : 1.005312
dz2 : 0.058721 d : 0.548053
dxz : 0.098089
dyz : 0.043611
dx2y2 : 0.185502
dxy : 0.162130
f0 : 0.002893 f : 0.053009
f+1 : 0.005187
f-1 : 0.004793
f+2 : 0.006163
f-2 : 0.006095
f+3 : 0.011587
f-3 : 0.016292
g0 : 0.000335 g : 0.002896
g+1 : 0.000205
g-1 : 0.000240
g+2 : 0.000354
g-2 : 0.000372
g+3 : 0.000245
g-3 : 0.000183
g+4 : 0.000289
g-4 : 0.000673
7 C s : 2.500382 s : 2.500382
pz : 0.933789 p : 2.738524
px : 0.914623
py : 0.890113
dz2 : 0.150185 d : 0.689694
dxz : 0.100194
dyz : 0.116354
dx2y2 : 0.169707
dxy : 0.153255
f0 : 0.009234 f : 0.072074
f+1 : 0.007980
f-1 : 0.010146
f+2 : 0.009840
f-2 : 0.009354
f+3 : 0.011064
f-3 : 0.014456
g0 : 0.000147 g : 0.002215
g+1 : 0.000178
g-1 : 0.000350
g+2 : 0.000204
g-2 : 0.000171
g+3 : 0.000286
g-3 : 0.000202
g+4 : 0.000332
g-4 : 0.000345
8 C s : 2.491084 s : 2.491084
pz : 0.922084 p : 2.762813
px : 0.914699
py : 0.926030
dz2 : 0.150369 d : 0.582608
dxz : 0.108943
dyz : 0.053152
dx2y2 : 0.150762
dxy : 0.119382
f0 : 0.008496 f : 0.060789
f+1 : 0.008716
f-1 : 0.006400
f+2 : 0.008638
f-2 : 0.007797
f+3 : 0.009146
f-3 : 0.011597
g0 : 0.000144 g : 0.001826
g+1 : 0.000310
g-1 : 0.000133
g+2 : 0.000124
g-2 : 0.000193
g+3 : 0.000194
g-3 : 0.000190
g+4 : 0.000150
g-4 : 0.000389
9 C s : 2.556928 s : 2.556928
pz : 0.784532 p : 2.751101
px : 0.940333
py : 1.026236
dz2 : 0.044245 d : 0.539269
dxz : 0.079524
dyz : 0.050568
dx2y2 : 0.157739
dxy : 0.207193
f0 : 0.002902 f : 0.054864
f+1 : 0.004706
f-1 : 0.004542
f+2 : 0.008739
f-2 : 0.003548
f+3 : 0.012713
f-3 : 0.017713
g0 : 0.000143 g : 0.002880
g+1 : 0.000234
g-1 : 0.000403
g+2 : 0.000411
g-2 : 0.000390
g+3 : 0.000157
g-3 : 0.000042
g+4 : 0.000682
g-4 : 0.000417
10 H s : 0.782160 s : 0.782160
pz : 0.067689 p : 0.235248
px : 0.114922
py : 0.052638
dz2 : 0.005718 d : 0.062811
dxz : 0.018174
dyz : 0.001214
dx2y2 : 0.017170
dxy : 0.020534
f0 : 0.000190 f : 0.001690
f+1 : 0.000208
f-1 : 0.000037
f+2 : 0.000279
f-2 : 0.000083
f+3 : 0.000409
f-3 : 0.000485
11 H s : 0.750103 s : 0.750103
pz : 0.063099 p : 0.230182
px : 0.064826
py : 0.102257
dz2 : 0.006927 d : 0.065374
dxz : 0.005237
dyz : 0.016159
dx2y2 : 0.018690
dxy : 0.018361
f0 : 0.000173 f : 0.001703
f+1 : 0.000081
f-1 : 0.000245
f+2 : 0.000105
f-2 : 0.000243
f+3 : 0.000346
f-3 : 0.000511
12 H s : 0.735835 s : 0.735835
pz : 0.112079 p : 0.237658
px : 0.066418
py : 0.059161
dz2 : 0.021870 d : 0.065955
dxz : 0.019923
dyz : 0.018885
dx2y2 : 0.001561
dxy : 0.003715
f0 : 0.000566 f : 0.001681
f+1 : 0.000453
f-1 : 0.000388
f+2 : 0.000082
f-2 : 0.000178
f+3 : 0.000004
f-3 : 0.000011
13 H s : 0.733635 s : 0.733635
pz : 0.111601 p : 0.237651
px : 0.067006
py : 0.059043
dz2 : 0.022362 d : 0.068884
dxz : 0.020865
dyz : 0.018249
dx2y2 : 0.003157
dxy : 0.004251
f0 : 0.000545 f : 0.001766
f+1 : 0.000451
f-1 : 0.000363
f+2 : 0.000169
f-2 : 0.000208
f+3 : 0.000019
f-3 : 0.000011
14 H s : 0.771253 s : 0.771253
pz : 0.064825 p : 0.234778
px : 0.059321
py : 0.110631
dz2 : 0.005570 d : 0.063495
dxz : 0.003024
dyz : 0.016319
dx2y2 : 0.019178
dxy : 0.019404
f0 : 0.000202 f : 0.001699
f+1 : 0.000055
f-1 : 0.000179
f+2 : 0.000174
f-2 : 0.000176
f+3 : 0.000388
f-3 : 0.000526
15 H s : 0.777796 s : 0.777796
pz : 0.068586 p : 0.233670
px : 0.075678
py : 0.089407
dz2 : 0.006957 d : 0.063041
dxz : 0.008671
dyz : 0.011012
dx2y2 : 0.020284
dxy : 0.016117
f0 : 0.000147 f : 0.001693
f+1 : 0.000135
f-1 : 0.000181
f+2 : 0.000088
f-2 : 0.000316
f+3 : 0.000363
f-3 : 0.000464
16 H s : 0.777783 s : 0.777783
pz : 0.068065 p : 0.233689
px : 0.113756
py : 0.051868
dz2 : 0.006807 d : 0.063047
dxz : 0.018252
dyz : 0.001343
dx2y2 : 0.016402
dxy : 0.020242
f0 : 0.000151 f : 0.001693
f+1 : 0.000283
f-1 : 0.000026
f+2 : 0.000310
f-2 : 0.000085
f+3 : 0.000357
f-3 : 0.000481
17 H s : 0.771216 s : 0.771216
pz : 0.064673 p : 0.234776
px : 0.060457
py : 0.109646
dz2 : 0.005604 d : 0.063496
dxz : 0.002391
dyz : 0.016886
dx2y2 : 0.019093
dxy : 0.019522
f0 : 0.000201 f : 0.001700
f+1 : 0.000062
f-1 : 0.000174
f+2 : 0.000197
f-2 : 0.000150
f+3 : 0.000394
f-3 : 0.000522
18 H s : 0.733683 s : 0.733683
pz : 0.113173 p : 0.237652
px : 0.060514
py : 0.063966
dz2 : 0.022540 d : 0.068869
dxz : 0.020057
dyz : 0.019936
dx2y2 : 0.003884
dxy : 0.002452
f0 : 0.000558 f : 0.001766
f+1 : 0.000419
f-1 : 0.000439
f+2 : 0.000193
f-2 : 0.000135
f+3 : 0.000007
f-3 : 0.000016
19 H s : 0.750065 s : 0.750065
pz : 0.064173 p : 0.230256
px : 0.059728
py : 0.106355
dz2 : 0.007687 d : 0.065396
dxz : 0.001834
dyz : 0.019253
dx2y2 : 0.017763
dxy : 0.018859
f0 : 0.000154 f : 0.001703
f+1 : 0.000053
f-1 : 0.000308
f+2 : 0.000255
f-2 : 0.000097
f+3 : 0.000373
f-3 : 0.000463
20 H s : 0.735862 s : 0.735862
pz : 0.112853 p : 0.237743
px : 0.062602
py : 0.062287
dz2 : 0.021704 d : 0.065961
dxz : 0.019445
dyz : 0.019973
dx2y2 : 0.003546
dxy : 0.001292
f0 : 0.000556 f : 0.001681
f+1 : 0.000437
f-1 : 0.000436
f+2 : 0.000171
f-2 : 0.000069
f+3 : 0.000008
f-3 : 0.000005
21 H s : 0.782165 s : 0.782165
pz : 0.068122 p : 0.235260
px : 0.075266
py : 0.091871
dz2 : 0.005880 d : 0.062816
dxz : 0.006499
dyz : 0.012945
dx2y2 : 0.020627
dxy : 0.016865
f0 : 0.000183 f : 0.001691
f+1 : 0.000099
f-1 : 0.000157
f+2 : 0.000072
f-2 : 0.000296
f+3 : 0.000363
f-3 : 0.000521
*****************************
* 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 6.1712 6.0000 -0.1712 3.8113 3.8113 0.0000
1 C 6.1863 6.0000 -0.1863 3.7690 3.7690 -0.0000
2 C 6.0447 6.0000 -0.0447 3.4433 3.4433 -0.0000
3 C 6.1923 6.0000 -0.1923 3.7863 3.7863 -0.0000
4 C 6.1152 6.0000 -0.1152 3.8638 3.8638 -0.0000
5 C 6.1134 6.0000 -0.1134 3.8622 3.8622 -0.0000
6 C 6.1925 6.0000 -0.1925 3.7870 3.7870 -0.0000
7 C 6.0443 6.0000 -0.0443 3.4436 3.4436 -0.0000
8 C 6.1864 6.0000 -0.1864 3.7685 3.7685 -0.0000
9 C 6.1681 6.0000 -0.1681 3.8108 3.8108 -0.0000
10 H 0.9037 1.0000 0.0963 1.0339 1.0339 0.0000
11 H 0.8748 1.0000 0.1252 0.9912 0.9912 -0.0000
12 H 0.8643 1.0000 0.1357 1.0190 1.0190 -0.0000
13 H 0.8796 1.0000 0.1204 1.0472 1.0472 -0.0000
14 H 0.8898 1.0000 0.1102 1.0258 1.0258 -0.0000
15 H 0.8795 1.0000 0.1205 1.0122 1.0122 -0.0000
16 H 0.8798 1.0000 0.1202 1.0123 1.0123 -0.0000
17 H 0.8907 1.0000 0.1093 1.0263 1.0263 -0.0000
18 H 0.8802 1.0000 0.1198 1.0469 1.0469 -0.0000
19 H 0.8742 1.0000 0.1258 0.9909 0.9909 -0.0000
20 H 0.8646 1.0000 0.1354 1.0184 1.0184 -0.0000
21 H 0.9043 1.0000 0.0957 1.0340 1.0340 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9856 B( 0-C , 9-C ) : 1.7449 B( 0-C , 10-H ) : 1.0249
B( 1-C , 2-C ) : 0.7566 B( 1-C , 11-H ) : 0.9897 B( 1-C , 12-H ) : 0.9608
B( 2-C , 3-C ) : 0.8950 B( 2-C , 7-C ) : 0.7444 B( 2-C , 13-H ) : 0.9980
B( 3-C , 4-C ) : 1.7400 B( 3-C , 14-H ) : 1.0213 B( 4-C , 5-C ) : 1.0730
B( 4-C , 15-H ) : 1.0162 B( 5-C , 6-C ) : 1.7394 B( 5-C , 16-H ) : 1.0164
B( 6-C , 7-C ) : 0.8955 B( 6-C , 17-H ) : 1.0220 B( 7-C , 8-C ) : 0.7555
B( 7-C , 18-H ) : 0.9984 B( 8-C , 9-C ) : 0.9861 B( 8-C , 19-H ) : 0.9895
B( 8-C , 20-H ) : 0.9611 B( 9-C , 21-H ) : 1.0250
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 59 sec
Total time .... 119.323 sec
Sum of individual times .... 114.549 sec ( 96.0%)
SCF preparation .... 0.760 sec ( 0.6%)
Fock matrix formation .... 103.341 sec ( 86.6%)
Startup .... 0.248 sec ( 0.2% of F)
Split-RI-J .... 60.275 sec ( 58.3% of F)
XC integration .... 45.875 sec ( 44.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.872 sec ( 6.3% of XC)
Density eval. .... 16.521 sec ( 36.0% of XC)
XC-Functional eval. .... 0.182 sec ( 0.4% of XC)
XC-Potential eval. .... 20.747 sec ( 45.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.928 sec ( 0.8%)
Total Energy calculation .... 0.552 sec ( 0.5%)
Population analysis .... 0.254 sec ( 0.2%)
Orbital Transformation .... 0.861 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.968 sec ( 4.2%)
SOSCF solution .... 2.885 sec ( 2.4%)
Finished LeanSCF after 119.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 140.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 22
Number of basis functions ... 1116
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 ( 22 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.1538, 0.0624, -0.0499)
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 ( 0.4 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 30.6 sec)
DFT XC-terms ... done ( 52.3 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 36 NV=1080
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.4 sec)
Recalculating density on grid ... done ( 1.4 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 11.4 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 97.5 sec)
Property integrals calculated in 97.7 sec
Maximum memory used throughout the entire PROPINT-calculation: 293.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.461313516652
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 22
Number of basis functions ... 1116
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 ... 0.153847 0.062425 -0.049878
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 66 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 ... 1116
Dimension of the CPSCF-problem ... 38880
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 = 1.8453e-01 ( 2.6 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.8915e-03 ( 2.6 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.1055e-05 ( 2.6 sec 3/ 3 done)
CP-SCF equations solved in 7.8 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 171.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 22
Number of basis functions ... 1116
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 ... 0.153847 0.062425 -0.049878
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 ( 22 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 : -388.4613135166515008 Eh
Basis : AO
X Y Z
Electronic contribution: 1.716702427 0.698839472 -0.647910639
Nuclear contribution : -1.834283266 -0.744270176 0.594678322
-----------------------------------------
Total Dipole Moment : -0.117580839 -0.045430704 -0.053232317
-----------------------------------------
Magnitude (a.u.) : 0.136831583
Magnitude (Debye) : 0.347798245
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087891 0.038970 0.028909
Rotational constants in MHz : 2634.894392 1168.296815 866.674158
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.123332 0.000049 -0.059263
x,y,z [Debye]: -0.313484 0.000125 -0.150636
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.8 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) :
262.798 2.418 0.569
3.216 263.286 2.492
6.288 1.366 230.930
Paramagnetic contribution to the shielding tensor (ppm):
-328.966 -18.012 -31.129
-37.256 -218.328 -12.754
-33.597 -17.979 -88.098
Total shielding tensor (ppm):
-66.168 -15.594 -30.560
-34.040 44.958 -10.262
-27.309 -16.613 142.832
Diagonalized sT*s matrix:
sDSO 263.630 262.737 230.648 iso= 252.338
sPSO -224.169 -328.181 -83.042 iso= -211.797
--------------- --------------- ---------------
Total 39.461 -65.444 147.606 iso= 40.541
Orientation:
X 0.0587053 0.9935959 -0.0965445
Y 0.9902589 -0.0701925 -0.1202512
Z 0.1262578 0.0885447 0.9880379
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
251.172 4.675 -5.484
3.531 243.512 4.072
-6.474 0.973 245.564
Paramagnetic contribution to the shielding tensor (ppm):
-105.770 10.905 -3.168
8.265 -105.703 0.530
-5.288 -8.330 -98.497
Total shielding tensor (ppm):
145.402 15.580 -8.652
11.796 137.809 4.602
-11.762 -7.357 147.067
Diagonalized sT*s matrix:
sDSO 240.159 246.126 253.964 iso= 246.749
sPSO -114.159 -103.464 -92.347 iso= -103.323
--------------- --------------- ---------------
Total 126.000 142.662 161.616 iso= 143.426
Orientation:
X 0.6498571 0.2638268 -0.7127981
Y -0.7159828 0.5272062 -0.4576267
Z 0.2550574 0.8077432 0.5315041
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
242.261 4.619 -4.665
3.881 245.265 1.142
-5.780 1.693 236.506
Paramagnetic contribution to the shielding tensor (ppm):
-108.641 10.005 -4.514
3.069 -103.149 -3.188
-3.596 2.221 -96.090
Total shielding tensor (ppm):
133.620 14.624 -9.179
6.950 142.117 -2.046
-9.376 3.914 140.416
Diagonalized sT*s matrix:
sDSO 234.736 241.545 247.752 iso= 241.344
sPSO -112.336 -99.528 -96.015 iso= -102.627
--------------- --------------- ---------------
Total 122.400 142.017 151.736 iso= 138.718
Orientation:
X 0.7908185 -0.0851867 0.6060935
Y -0.4333766 0.6213300 0.6527892
Z 0.4321931 0.7789045 -0.4544413
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.043 1.263 10.481
2.735 260.922 1.279
7.840 0.661 238.828
Paramagnetic contribution to the shielding tensor (ppm):
-201.498 -4.187 -35.441
15.375 -329.092 -22.160
-37.652 -13.111 -108.903
Total shielding tensor (ppm):
65.545 -2.924 -24.960
18.110 -68.170 -20.881
-29.812 -12.450 129.924
Diagonalized sT*s matrix:
sDSO 269.637 260.742 236.414 iso= 255.598
sPSO -236.543 -305.741 -97.210 iso= -213.165
--------------- --------------- ---------------
Total 33.093 -44.999 139.205 iso= 42.433
Orientation:
X 0.8397715 0.3962672 -0.3711550
Y 0.4331880 -0.9011231 0.0180340
Z 0.3273101 0.1759243 0.9283958
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
264.046 -6.282 7.638
-5.046 263.833 -0.218
8.818 3.291 233.771
Paramagnetic contribution to the shielding tensor (ppm):
-211.377 -24.075 -36.412
-28.928 -302.060 -31.247
-34.636 -31.062 -92.026
Total shielding tensor (ppm):
52.668 -30.356 -28.774
-33.974 -38.228 -31.465
-25.818 -27.772 141.745
Diagonalized sT*s matrix:
sDSO 264.035 266.137 231.477 iso= 253.883
sPSO -304.897 -220.677 -79.890 iso= -201.821
--------------- --------------- ---------------
Total -40.861 45.460 151.588 iso= 52.062
Orientation:
X 0.0185328 0.9756359 -0.2186118
Y -0.9954230 -0.0024979 -0.0955348
Z -0.0937533 0.2193817 0.9711241
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
258.445 0.974 5.187
-0.310 269.211 6.615
8.387 4.794 233.911
Paramagnetic contribution to the shielding tensor (ppm):
-281.115 46.108 -44.197
50.837 -232.966 -7.472
-42.884 -6.318 -91.318
Total shielding tensor (ppm):
-22.670 47.082 -39.010
50.528 36.245 -0.857
-34.497 -1.524 142.592
Diagonalized sT*s matrix:
sDSO 263.959 266.180 231.429 iso= 253.856
sPSO -305.041 -220.495 -79.864 iso= -201.800
--------------- --------------- ---------------
Total -41.082 45.685 151.565 iso= 52.056
Orientation:
X 0.6693982 0.7108489 -0.2158702
Y -0.7402430 0.6627922 -0.1129019
Z 0.0628209 0.2353727 0.9698728
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.318 3.428 8.366
2.071 261.430 7.028
5.995 5.482 238.990
Paramagnetic contribution to the shielding tensor (ppm):
-256.220 74.330 -36.852
54.569 -273.923 -14.389
-33.134 -23.458 -109.205
Total shielding tensor (ppm):
10.098 77.759 -28.486
56.640 -12.493 -7.361
-27.139 -17.976 129.785
Diagonalized sT*s matrix:
sDSO 269.622 260.712 236.404 iso= 255.579
sPSO -236.405 -305.652 -97.291 iso= -213.116
--------------- --------------- ---------------
Total 33.217 -44.940 139.113 iso= 42.463
Orientation:
X 0.9112635 0.3280595 -0.2489493
Y 0.2471853 -0.9192123 -0.3065095
Z 0.3293907 -0.2177743 0.9187362
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.617 -2.168 -2.773
-1.375 239.947 -3.904
-3.203 -5.037 236.143
Paramagnetic contribution to the shielding tensor (ppm):
-99.399 -6.500 -5.882
0.212 -111.846 -1.301
-0.933 -4.297 -96.032
Total shielding tensor (ppm):
148.218 -8.668 -8.655
-1.163 128.100 -5.205
-4.136 -9.334 140.111
Diagonalized sT*s matrix:
sDSO 234.707 241.479 247.520 iso= 241.235
sPSO -112.085 -99.439 -95.754 iso= -102.426
--------------- --------------- ---------------
Total 122.622 142.040 151.766 iso= 138.810
Orientation:
X 0.2915009 0.3651365 -0.8841395
Y 0.8403758 -0.5392712 0.0543610
Z 0.4569418 0.7588557 0.4640499
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
251.449 2.836 -1.138
4.244 243.459 -6.812
-3.953 -5.327 244.939
Paramagnetic contribution to the shielding tensor (ppm):
-96.232 -1.658 -2.099
0.949 -115.223 -3.471
-9.585 1.825 -98.048
Total shielding tensor (ppm):
155.217 1.178 -3.238
5.193 128.236 -10.284
-13.539 -3.502 146.891
Diagonalized sT*s matrix:
sDSO 240.092 245.994 253.762 iso= 246.616
sPSO -114.128 -103.258 -92.117 iso= -103.168
--------------- --------------- ---------------
Total 125.963 142.736 161.645 iso= 143.448
Orientation:
X 0.0120802 0.5689978 -0.8222503
Y -0.9550066 -0.2371347 -0.1781280
Z -0.2963385 0.7874062 0.5405320
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.869 -0.022 1.545
-1.097 260.127 -0.102
4.762 4.538 230.857
Paramagnetic contribution to the shielding tensor (ppm):
-306.121 -61.753 -30.471
-42.283 -240.719 -18.017
-34.753 -15.158 -88.105
Total shielding tensor (ppm):
-40.252 -61.775 -28.925
-43.380 19.408 -18.119
-29.992 -10.619 142.753
Diagonalized sT*s matrix:
sDSO 263.586 262.695 230.572 iso= 252.285
sPSO -224.094 -327.805 -83.046 iso= -211.648
--------------- --------------- ---------------
Total 39.492 -65.109 147.526 iso= 40.636
Orientation:
X 0.7211011 0.6796535 -0.1344775
Y -0.6876846 0.7257451 -0.0195939
Z 0.0842794 0.1066073 0.9907229
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.625 -2.832 -0.173
-1.618 25.549 -0.222
3.121 0.008 17.416
Paramagnetic contribution to the shielding tensor (ppm):
-18.479 3.083 -0.031
0.738 1.021 0.323
-2.647 0.071 5.597
Total shielding tensor (ppm):
25.147 0.251 -0.204
-0.880 26.570 0.100
0.474 0.079 23.013
Diagonalized sT*s matrix:
sDSO 17.340 41.937 27.314 iso= 28.864
sPSO 5.661 -16.846 -0.677 iso= -3.954
--------------- --------------- ---------------
Total 23.002 25.091 26.637 iso= 24.910
Orientation:
X -0.0595315 0.9745779 -0.2159953
Y -0.0307795 0.2144840 0.9762424
Z 0.9977518 0.0647654 0.0172285
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.218 -6.019 -0.052
-6.849 35.242 0.427
0.352 0.390 29.667
Paramagnetic contribution to the shielding tensor (ppm):
0.859 3.686 -0.613
3.694 -3.403 -0.715
-0.795 -0.743 -4.566
Total shielding tensor (ppm):
30.077 -2.333 -0.666
-3.155 31.840 -0.288
-0.443 -0.353 25.101
Diagonalized sT*s matrix:
sDSO 29.621 25.240 39.266 iso= 31.376
sPSO -4.651 2.967 -5.426 iso= -2.370
--------------- --------------- ---------------
Total 24.970 28.207 33.841 iso= 29.006
Orientation:
X 0.1678588 0.7858888 -0.5951489
Y 0.1130725 0.5843817 0.8035625
Z 0.9793049 -0.2021800 0.0092312
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.392 1.539 1.383
0.398 22.981 3.251
-0.374 0.743 43.302
Paramagnetic contribution to the shielding tensor (ppm):
-0.551 -1.520 -1.775
0.756 4.306 -1.277
1.156 0.635 -10.007
Total shielding tensor (ppm):
26.840 0.020 -0.393
1.154 27.287 1.974
0.782 1.378 33.295
Diagonalized sT*s matrix:
sDSO 24.331 26.318 43.025 iso= 31.225
sPSO 1.989 1.038 -9.278 iso= -2.084
--------------- --------------- ---------------
Total 26.320 27.356 33.746 iso= 29.141
Orientation:
X 0.7076520 0.7039245 0.0609829
Y -0.6935518 0.6755444 0.2502512
Z 0.1349613 -0.2193856 0.9662585
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.864 1.075 3.104
0.251 27.237 -3.521
2.807 -1.998 42.134
Paramagnetic contribution to the shielding tensor (ppm):
-2.997 -2.823 -1.599
-1.251 0.200 1.101
-1.240 -0.768 -10.364
Total shielding tensor (ppm):
25.867 -1.749 1.505
-1.000 27.437 -2.420
1.567 -2.765 31.770
Diagonalized sT*s matrix:
sDSO 29.024 27.489 41.722 iso= 32.745
sPSO -3.954 -0.980 -8.226 iso= -4.387
--------------- --------------- ---------------
Total 25.069 26.509 33.495 iso= 28.358
Orientation:
X 0.8717342 -0.4215485 0.2497526
Y 0.4899341 0.7568258 -0.4326422
Z -0.0066395 0.4995113 0.8662819
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.010 -3.008 3.075
-5.488 41.986 -0.341
2.145 0.054 24.420
Paramagnetic contribution to the shielding tensor (ppm):
-0.917 4.239 -2.631
7.709 -16.910 -0.122
-2.500 -0.009 -0.166
Total shielding tensor (ppm):
28.093 1.230 0.445
2.220 25.076 -0.463
-0.355 0.044 24.254
Diagonalized sT*s matrix:
sDSO 31.784 35.668 27.965 iso= 31.805
sPSO -7.720 -11.184 0.911 iso= -5.998
--------------- --------------- ---------------
Total 24.064 24.484 28.876 iso= 25.808
Orientation:
X -0.2702752 -0.3016397 -0.9143111
Y 0.6209072 0.6711734 -0.4049698
Z 0.7358163 -0.6771556 0.0058887
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.867 7.272 4.517
8.001 36.921 1.947
6.097 4.089 16.004
Paramagnetic contribution to the shielding tensor (ppm):
-5.135 -7.461 -3.891
-8.479 -12.486 -2.166
-5.475 -4.267 8.214
Total shielding tensor (ppm):
27.732 -0.189 0.626
-0.478 24.435 -0.219
0.623 -0.178 24.218
Diagonalized sT*s matrix:
sDSO 19.335 33.888 32.570 iso= 28.598
sPSO 4.720 -9.435 -4.692 iso= -3.136
--------------- --------------- ---------------
Total 24.055 24.453 27.878 iso= 25.462
Orientation:
X -0.1233774 0.1582706 -0.9796573
Y 0.3730060 0.9222039 0.1020124
Z 0.9195894 -0.3528320 -0.1728149
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
42.515 -2.304 4.227
-3.102 27.299 2.081
6.841 1.639 16.011
Paramagnetic contribution to the shielding tensor (ppm):
-16.640 3.825 -3.881
4.911 -1.034 -1.444
-6.483 -1.030 8.230
Total shielding tensor (ppm):
25.875 1.521 0.346
1.809 26.265 0.637
0.359 0.609 24.241
Diagonalized sT*s matrix:
sDSO 19.357 33.878 32.589 iso= 28.608
sPSO 4.686 -9.422 -4.708 iso= -3.148
--------------- --------------- ---------------
Total 24.044 24.456 27.881 iso= 25.460
Orientation:
X 0.1762565 -0.7403802 -0.6486685
Y -0.3872419 0.5536953 -0.7372009
Z 0.9049737 0.3811281 -0.1891139
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.888 -7.497 1.676
-4.965 40.023 2.933
1.379 2.010 24.590
Paramagnetic contribution to the shielding tensor (ppm):
-2.468 9.390 -1.644
5.886 -15.265 -2.283
-1.611 -2.323 -0.323
Total shielding tensor (ppm):
28.420 1.893 0.032
0.921 24.759 0.651
-0.233 -0.313 24.267
Diagonalized sT*s matrix:
sDSO 31.707 35.816 27.978 iso= 31.834
sPSO -7.626 -11.350 0.920 iso= -6.019
--------------- --------------- ---------------
Total 24.081 24.466 28.898 iso= 25.815
Orientation:
X 0.2336514 -0.2339025 -0.9437673
Y -0.6576523 0.6769113 -0.3305821
Z 0.7161707 0.6979117 0.0043348
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.764 0.378 0.065
1.164 26.990 4.054
0.857 2.768 42.419
Paramagnetic contribution to the shielding tensor (ppm):
-3.573 -0.653 -0.565
-2.154 0.836 -1.415
-1.552 0.177 -10.401
Total shielding tensor (ppm):
25.191 -0.275 -0.500
-0.990 27.826 2.638
-0.695 2.945 32.018
Diagonalized sT*s matrix:
sDSO 28.999 27.457 41.717 iso= 32.724
sPSO -3.953 -0.962 -8.224 iso= -4.379
--------------- --------------- ---------------
Total 25.047 26.495 33.493 iso= 28.345
Orientation:
X 0.9714104 -0.2142671 -0.1022324
Y 0.2372539 0.8607236 0.4504060
Z -0.0085133 -0.4617841 0.8869515
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.584 -2.992 0.177
-2.164 38.842 0.179
0.454 0.445 29.645
Paramagnetic contribution to the shielding tensor (ppm):
2.530 1.933 -0.962
1.913 -5.095 -0.021
-1.092 -0.063 -4.538
Total shielding tensor (ppm):
28.114 -1.060 -0.785
-0.251 33.746 0.158
-0.638 0.381 25.107
Diagonalized sT*s matrix:
sDSO 29.595 25.219 39.257 iso= 31.357
sPSO -4.649 2.968 -5.421 iso= -2.368
--------------- --------------- ---------------
Total 24.945 28.187 33.835 iso= 28.989
Orientation:
X 0.2175722 -0.9695859 0.1120962
Y -0.0134950 -0.1178248 -0.9929427
Z 0.9759509 0.2145240 -0.0387200
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.371 1.368 3.577
2.668 24.209 -2.333
0.619 -1.655 43.043
Paramagnetic contribution to the shielding tensor (ppm):
1.330 -1.120 -2.414
-3.602 2.379 0.320
0.948 0.848 -9.905
Total shielding tensor (ppm):
27.700 0.249 1.163
-0.934 26.588 -2.013
1.567 -0.806 33.138
Diagonalized sT*s matrix:
sDSO 24.316 26.353 42.954 iso= 31.208
sPSO 1.979 1.024 -9.200 iso= -2.066
--------------- --------------- ---------------
Total 26.296 27.377 33.754 iso= 29.142
Orientation:
X 0.0404674 -0.9718768 0.2319867
Y 0.9823903 -0.0036848 -0.1868037
Z 0.1824050 0.2354609 0.9546133
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.025 9.833 -0.114
8.465 36.056 0.752
2.396 2.781 17.471
Paramagnetic contribution to the shielding tensor (ppm):
-7.524 -11.076 -0.064
-8.605 -9.831 -0.818
-2.030 -2.328 5.547
Total shielding tensor (ppm):
25.501 -1.243 -0.178
-0.140 26.224 -0.066
0.366 0.453 23.019
Diagonalized sT*s matrix:
sDSO 17.306 41.887 27.359 iso= 28.851
sPSO 5.693 -16.789 -0.712 iso= -3.936
--------------- --------------- ---------------
Total 23.000 25.098 26.646 iso= 24.915
Orientation:
X -0.0513746 0.8617797 -0.5046746
Y -0.0667299 0.5012503 0.8627255
Z 0.9964476 0.0779990 0.0317550
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 40.541 160.598
1 C 143.426 27.285
2 C 138.718 19.528
3 C 42.433 145.157
4 C 52.062 149.289
5 C 52.056 149.264
6 C 42.463 144.975
7 C 138.810 19.435
8 C 143.448 27.295
9 C 40.636 160.335
10 H 24.910 2.591
11 H 29.006 7.252
12 H 29.141 6.908
13 H 28.358 7.707
14 H 25.808 4.602
15 H 25.462 3.624
16 H 25.460 3.631
17 H 25.815 4.625
18 H 28.345 7.722
19 H 28.989 7.269
20 H 29.142 6.918
21 H 24.915 2.598
NMR shielding tensor and spin rotation calculation done in 3.8 sec
Maximum memory used throughout the entire PROP-calculation: 131.2 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 ... 241.244 sec (= 4.021 min)
Startup calculation ... 5.661 sec (= 0.094 min) 2.3 %
SCF iterations ... 122.803 sec (= 2.047 min) 50.9 %
Property integrals ... 98.637 sec (= 1.644 min) 40.9 %
SCF Response ... 9.312 sec (= 0.155 min) 3.9 %
Property calculations ... 4.831 sec (= 0.081 min) 2.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 1 seconds 998 msec
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