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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 14:05:06 2026
* Host name: algochem-pc1
* Process ID: 67026
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15}
***********************************
***************************************
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 3.901723 -0.577587 1.163963
C 2.581532 -0.685076 1.392770
C 1.555826 0.375391 1.109897
C 0.487296 -0.067131 0.095087
C -0.584529 0.998861 -0.151553
C -1.631843 0.627483 -1.221273
C -2.473643 -0.569908 -0.875073
C -3.796317 -0.541191 -0.635180
H 4.338125 0.345735 0.745944
H 4.596894 -1.401705 1.388469
H 2.189316 -1.632827 1.809264
H 2.057738 1.299499 0.748743
H 1.042604 0.651343 2.060422
H 0.985256 -0.327883 -0.865491
H 0.013638 -1.006732 0.455738
H -0.087478 1.945219 -0.459835
H -1.107645 1.224866 0.804190
H -1.098923 0.433661 -2.180877
H -2.294414 1.500462 -1.401146
H -1.947140 -1.540026 -0.806851
H -4.369717 0.400011 -0.694363
H -4.358299 -1.452469 -0.376747
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.373188 -1.091481 2.199571
1 C 6.0000 0 12.011 4.878388 -1.294606 2.631954
2 C 6.0000 0 12.011 2.940085 0.709386 2.097401
3 C 6.0000 0 12.011 0.920856 -0.126859 0.179688
4 C 6.0000 0 12.011 -1.104600 1.887574 -0.286394
5 C 6.0000 0 12.011 -3.083736 1.185771 -2.307872
6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653648
7 C 6.0000 0 12.011 -7.173999 -1.022703 -1.200316
8 H 1.0000 0 1.008 8.197868 0.653344 1.409630
9 H 1.0000 0 1.008 8.686871 -2.648839 2.623826
10 H 1.0000 0 1.008 4.137208 -3.085596 3.419013
11 H 1.0000 0 1.008 3.888561 2.455697 1.414919
12 H 1.0000 0 1.008 1.970236 1.230860 3.893633
13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541
14 H 1.0000 0 1.008 0.025772 -1.902448 0.861220
15 H 1.0000 0 1.008 -0.165309 3.675931 -0.868962
16 H 1.0000 0 1.008 -2.093146 2.314661 1.519699
17 H 1.0000 0 1.008 -2.076664 0.819501 -4.121260
18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647782
19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524727
20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156
21 H 1.0000 0 1.008 -8.235992 -2.744769 -0.711949
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344176627103 0.00000000 0.00000000
C 2 1 0 1.502225079891 125.59863074 0.00000000
C 3 2 1 1.538642719244 113.28707266 119.05093162
C 4 3 2 1.531658925574 113.07974413 177.91523923
C 5 4 3 1.542429613266 114.78775330 176.74296297
C 6 5 4 1.504070107037 114.33510256 63.25651813
C 7 6 5 1.344559343359 125.07412608 113.91403056
H 1 2 3 1.103499028386 121.31922259 0.84413478
H 1 2 3 1.101288400557 121.69713039 180.54260301
H 2 1 3 1.107037759380 118.71628482 178.90064289
H 3 2 1 1.111900833314 109.85579268 355.88999473
H 3 2 1 1.114918877414 109.17717018 239.80804519
H 4 3 2 1.112953665337 109.02095583 300.23034611
H 4 3 2 1.112326878200 108.95462704 55.26160197
H 5 4 3 1.112515596425 108.90496014 55.00255915
H 5 4 3 1.112732353951 109.39190514 299.59716645
H 6 5 4 1.114634707382 108.31839754 301.37644815
H 6 5 4 1.110606573279 109.15641421 185.90784166
H 7 6 5 1.105888142724 116.49396154 294.53828897
H 8 7 6 1.103698959088 121.31318004 0.90509879
H 8 7 6 1.101380486979 121.74503680 180.56443356
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540125700843 0.00000000 0.00000000
C 2 1 0 2.838793992502 125.59863074 0.00000000
C 3 2 1 2.907613357324 113.28707266 119.05093162
C 4 3 2 2.894415899910 113.07974413 177.91523923
C 5 4 3 2.914769549923 114.78775330 176.74296297
C 6 5 4 2.842280588517 114.33510256 63.25651813
C 7 6 5 2.540848929754 125.07412608 113.91403056
H 1 2 3 2.085310952698 121.31922259 0.84413478
H 1 2 3 2.081133471517 121.69713039 180.54260301
H 2 1 3 2.091998185138 118.71628482 178.90064289
H 3 2 1 2.101188063042 109.85579268 355.88999473
H 3 2 1 2.106891339850 109.17717018 239.80804519
H 4 3 2 2.103177627232 109.02095583 300.23034611
H 4 3 2 2.101993171197 108.95462704 55.26160197
H 5 4 3 2.102349796959 108.90496014 55.00255915
H 5 4 3 2.102759409321 109.39190514 299.59716645
H 6 5 4 2.106354336315 108.31839754 301.37644815
H 6 5 4 2.098742266030 109.15641421 185.90784166
H 7 6 5 2.089825724499 116.49396154 294.53828897
H 8 7 6 2.085688766971 121.31318004 0.90509879
H 8 7 6 2.081307489634 121.74503680 180.56443356
---------------------
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
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 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
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 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
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 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
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 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
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 ... 1038
Number of shells ... 314
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 ... 4526
# of shells in Aux-J ... 1078
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4526
# of shells in Aux-JK ... 1078
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4526
# of shells in Aux-C ... 1078
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 314
=> 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 ... 49455
Shell pairs after pre-screening ... 37507
Total number of primitive shell pairs ... 122825
Primitive shell pairs kept ... 68295
la=0 lb=0: 4089 shell pairs
la=1 lb=0: 9389 shell pairs
la=1 lb=1: 5174 shell pairs
la=2 lb=0: 4684 shell pairs
la=2 lb=1: 5096 shell pairs
la=2 lb=2: 1281 shell pairs
la=3 lb=0: 2250 shell pairs
la=3 lb=1: 2326 shell pairs
la=3 lb=2: 1156 shell pairs
la=3 lb=3: 274 shell pairs
la=4 lb=0: 617 shell pairs
la=4 lb=1: 673 shell pairs
la=4 lb=2: 325 shell pairs
la=4 lb=3: 148 shell pairs
la=4 lb=4: 25 shell pairs
Checking whether 4 symmetric matrices of dimension 1038 fit in memory
:Max Core in MB = 4096.00
MB in use = 54.78
MB left = 4041.22
MB needed = 16.46
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425117454669 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.426e-05
Time for diagonalization ... 0.129 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.084 sec
Total time needed ... 0.220 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 ... 97776
Total number of batches ... 1540
Average number of points per batch ... 63
Average number of grid points per atom ... 4444
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 4.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 97.7 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 .... 4526
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 62
Basis Dimension Dim .... 1038
Nuclear Repulsion ENuc .... 341.4251174547 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 62.004215016
EX = -44.942036547
EC = -1.988833255
EX+EC = -46.930869802
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.7 sec
Maximum memory used throughout the entire GUESS-calculation: 92.5 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 -313.1746782919490784 0.00e+00 9.74e-04 2.09e-02 1.72e-01 0.700 5.2
2 -313.2957432410346996 -1.21e-01 7.12e-04 1.19e-02 8.62e-02 0.700 5.6
***Turning on AO-DIIS***
3 -313.3417028682283103 -4.60e-02 3.92e-04 1.01e-02 2.89e-02 0.700 4.8
4 -313.3676785236618230 -2.60e-02 8.67e-04 2.94e-02 1.46e-02 0.000 4.6
5 -313.4252281695785882 -5.75e-02 1.07e-04 2.06e-03 6.92e-03 0.000 4.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -313.4257318998197093 -5.04e-04 4.77e-05 1.10e-03 1.61e-03 5.7
*** Restarting incremental Fock matrix formation ***
7 -313.4257684044297889 -3.65e-05 5.18e-05 1.11e-03 3.71e-04 6.3
8 -313.4257558474662915 1.26e-05 1.52e-05 5.65e-04 1.06e-03 4.4
9 -313.4257750878346656 -1.92e-05 1.03e-05 2.34e-04 9.38e-05 5.9
10 -313.4257747634384828 3.24e-07 3.79e-06 9.63e-05 7.03e-05 4.6
11 -313.4257756095001355 -8.46e-07 1.47e-06 2.84e-05 8.60e-06 5.5
12 -313.4257756619243196 -5.24e-08 6.94e-07 2.16e-05 8.53e-06 4.2
13 -313.4257755341764664 1.28e-07 9.29e-07 3.31e-05 2.73e-06 3.7
14 -313.4257756898428511 -1.56e-07 7.86e-07 3.42e-05 4.21e-06 3.7
15 -313.4257755311498954 1.59e-07 1.07e-06 3.68e-05 2.39e-06 3.5
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -313.42577546386252 Eh -8528.74894 eV
Components:
Nuclear Repulsion : 341.42511745466874 Eh 9290.64977 eV
Electronic Energy : -654.85089291853126 Eh -17819.39872 eV
One Electron Energy: -1096.35981080172223 Eh -29833.46716 eV
Two Electron Energy: 441.50891788319097 Eh 12014.06844 eV
Virial components:
Potential Energy : -624.97693021498264 Eh -17006.48686 eV
Kinetic Energy : 311.55115475112012 Eh 8477.73792 eV
Virial Ratio : 2.00601705589645
DFT components:
N(Alpha) : 30.999996362402 electrons
N(Beta) : 30.999996362402 electrons
N(Total) : 61.999992724804 electrons
E(X) : -46.646903243586 Eh
E(C) : -1.990754915577 Eh
E(XC) : -48.637658159163 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5869e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.6776e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0725e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6132e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3874e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.4809e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.995551 -271.9928
1 2.0000 -9.994911 -271.9754
2 2.0000 -9.993810 -271.9454
3 2.0000 -9.993772 -271.9444
4 2.0000 -9.992686 -271.9148
5 2.0000 -9.991675 -271.8873
6 2.0000 -9.984928 -271.7037
7 2.0000 -9.984031 -271.6793
8 2.0000 -0.758347 -20.6357
9 2.0000 -0.733694 -19.9648
10 2.0000 -0.694867 -18.9083
11 2.0000 -0.649865 -17.6837
12 2.0000 -0.590288 -16.0626
13 2.0000 -0.544141 -14.8068
14 2.0000 -0.506796 -13.7906
15 2.0000 -0.499692 -13.5973
16 2.0000 -0.439360 -11.9556
17 2.0000 -0.421190 -11.4612
18 2.0000 -0.413664 -11.2564
19 2.0000 -0.395020 -10.7490
20 2.0000 -0.371715 -10.1149
21 2.0000 -0.366958 -9.9854
22 2.0000 -0.358676 -9.7601
23 2.0000 -0.331741 -9.0271
24 2.0000 -0.320035 -8.7086
25 2.0000 -0.310384 -8.4460
26 2.0000 -0.304924 -8.2974
27 2.0000 -0.289744 -7.8843
28 2.0000 -0.286539 -7.7971
29 2.0000 -0.231732 -6.3058
30 2.0000 -0.227824 -6.1994
31 0.0000 -0.027186 -0.7398
32 0.0000 -0.024088 -0.6555
33 0.0000 0.001296 0.0353
34 0.0000 0.003813 0.1037
35 0.0000 0.010554 0.2872
36 0.0000 0.011959 0.3254
37 0.0000 0.024926 0.6783
38 0.0000 0.027297 0.7428
39 0.0000 0.047204 1.2845
40 0.0000 0.048351 1.3157
41 0.0000 0.050513 1.3745
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.239515
1 C : -0.123720
2 C : -0.220209
3 C : -0.205485
4 C : -0.166387
5 C : -0.208981
6 C : -0.122023
7 C : -0.245005
8 H : 0.097760
9 H : 0.113369
10 H : 0.090278
11 H : 0.097777
12 H : 0.127502
13 H : 0.128673
14 H : 0.121751
15 H : 0.119559
16 H : 0.122322
17 H : 0.110772
18 H : 0.097555
19 H : 0.094735
20 H : 0.098301
21 H : 0.110971
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.237529 s : 3.237529
pz : 0.986064 p : 2.935552
px : 0.925960
py : 1.023527
dz2 : 0.005140 d : 0.060367
dxz : 0.013501
dyz : 0.003884
dx2y2 : 0.010966
dxy : 0.026877
f0 : 0.000871 f : 0.005595
f+1 : 0.000856
f-1 : 0.000259
f+2 : 0.000986
f-2 : 0.000293
f+3 : 0.001096
f-3 : 0.001234
g0 : 0.000025 g : 0.000472
g+1 : 0.000055
g-1 : 0.000009
g+2 : 0.000048
g-2 : 0.000011
g+3 : 0.000089
g-3 : 0.000017
g+4 : 0.000113
g-4 : 0.000105
1 C s : 3.231948 s : 3.231948
pz : 0.947110 p : 2.801599
px : 0.881201
py : 0.973287
dz2 : 0.004507 d : 0.081395
dxz : 0.024373
dyz : 0.009138
dx2y2 : 0.024427
dxy : 0.018950
f0 : 0.001126 f : 0.008200
f+1 : 0.000903
f-1 : 0.000361
f+2 : 0.001076
f-2 : 0.000846
f+3 : 0.001737
f-3 : 0.002152
g0 : 0.000033 g : 0.000579
g+1 : 0.000063
g-1 : 0.000019
g+2 : 0.000047
g-2 : 0.000022
g+3 : 0.000100
g-3 : 0.000036
g+4 : 0.000122
g-4 : 0.000137
2 C s : 3.317742 s : 3.317742
pz : 0.958274 p : 2.798419
px : 0.885976
py : 0.954169
dz2 : 0.021115 d : 0.096544
dxz : 0.024182
dyz : 0.014906
dx2y2 : 0.016418
dxy : 0.019923
f0 : 0.000954 f : 0.007046
f+1 : 0.001095
f-1 : 0.000659
f+2 : 0.001003
f-2 : 0.001114
f+3 : 0.001169
f-3 : 0.001052
g0 : 0.000024 g : 0.000458
g+1 : 0.000078
g-1 : 0.000027
g+2 : 0.000028
g-2 : 0.000082
g+3 : 0.000064
g-3 : 0.000048
g+4 : 0.000047
g-4 : 0.000060
3 C s : 3.269256 s : 3.269256
pz : 0.986523 p : 2.819710
px : 0.864845
py : 0.968342
dz2 : 0.024071 d : 0.108972
dxz : 0.025227
dyz : 0.017021
dx2y2 : 0.022324
dxy : 0.020329
f0 : 0.001007 f : 0.007106
f+1 : 0.001036
f-1 : 0.000648
f+2 : 0.001002
f-2 : 0.001136
f+3 : 0.001156
f-3 : 0.001121
g0 : 0.000024 g : 0.000440
g+1 : 0.000078
g-1 : 0.000028
g+2 : 0.000028
g-2 : 0.000073
g+3 : 0.000060
g-3 : 0.000044
g+4 : 0.000043
g-4 : 0.000061
4 C s : 3.271611 s : 3.271611
pz : 0.959055 p : 2.782721
px : 0.871916
py : 0.951750
dz2 : 0.022897 d : 0.104444
dxz : 0.024961
dyz : 0.014672
dx2y2 : 0.020397
dxy : 0.021517
f0 : 0.001068 f : 0.007170
f+1 : 0.001071
f-1 : 0.000660
f+2 : 0.000966
f-2 : 0.001153
f+3 : 0.001163
f-3 : 0.001090
g0 : 0.000026 g : 0.000440
g+1 : 0.000083
g-1 : 0.000024
g+2 : 0.000032
g-2 : 0.000073
g+3 : 0.000054
g-3 : 0.000041
g+4 : 0.000044
g-4 : 0.000063
5 C s : 3.290137 s : 3.290137
pz : 0.964348 p : 2.816438
px : 0.931506
py : 0.920584
dz2 : 0.022782 d : 0.095063
dxz : 0.020482
dyz : 0.012084
dx2y2 : 0.011671
dxy : 0.028044
f0 : 0.000904 f : 0.006891
f+1 : 0.001040
f-1 : 0.000928
f+2 : 0.000860
f-2 : 0.001040
f+3 : 0.000962
f-3 : 0.001156
g0 : 0.000036 g : 0.000452
g+1 : 0.000082
g-1 : 0.000018
g+2 : 0.000032
g-2 : 0.000078
g+3 : 0.000061
g-3 : 0.000038
g+4 : 0.000058
g-4 : 0.000051
6 C s : 3.218455 s : 3.218455
pz : 0.936124 p : 2.811790
px : 0.899445
py : 0.976222
dz2 : 0.006712 d : 0.083184
dxz : 0.024306
dyz : 0.006177
dx2y2 : 0.022501
dxy : 0.023488
f0 : 0.000780 f : 0.008019
f+1 : 0.000961
f-1 : 0.000772
f+2 : 0.000983
f-2 : 0.000663
f+3 : 0.001424
f-3 : 0.002436
g0 : 0.000035 g : 0.000575
g+1 : 0.000055
g-1 : 0.000012
g+2 : 0.000059
g-2 : 0.000028
g+3 : 0.000090
g-3 : 0.000018
g+4 : 0.000130
g-4 : 0.000147
7 C s : 3.239681 s : 3.239681
pz : 0.977330 p : 2.936850
px : 0.929920
py : 1.029601
dz2 : 0.006643 d : 0.062405
dxz : 0.013003
dyz : 0.002132
dx2y2 : 0.012036
dxy : 0.028590
f0 : 0.000660 f : 0.005597
f+1 : 0.000900
f-1 : 0.000606
f+2 : 0.000847
f-2 : 0.000198
f+3 : 0.001058
f-3 : 0.001328
g0 : 0.000025 g : 0.000472
g+1 : 0.000050
g-1 : 0.000006
g+2 : 0.000055
g-2 : 0.000015
g+3 : 0.000079
g-3 : 0.000009
g+4 : 0.000110
g-4 : 0.000124
8 H s : 0.852404 s : 0.852404
pz : 0.017442 p : 0.045275
px : 0.011511
py : 0.016322
dz2 : 0.000656 d : 0.004476
dxz : 0.000471
dyz : 0.001037
dx2y2 : 0.001168
dxy : 0.001145
f0 : 0.000017 f : 0.000085
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000013
f-2 : 0.000020
f+3 : 0.000031
f-3 : 0.000001
9 H s : 0.837987 s : 0.837987
pz : 0.017213 p : 0.044168
px : 0.013127
py : 0.013828
dz2 : 0.000497 d : 0.004391
dxz : 0.000660
dyz : 0.000760
dx2y2 : 0.001340
dxy : 0.001134
f0 : 0.000008 f : 0.000085
f+1 : 0.000008
f-1 : 0.000012
f+2 : -0.000000
f-2 : 0.000013
f+3 : 0.000035
f-3 : 0.000009
10 H s : 0.860567 s : 0.860567
pz : 0.017219 p : 0.044145
px : 0.009996
py : 0.016931
dz2 : 0.000676 d : 0.004930
dxz : 0.000458
dyz : 0.001218
dx2y2 : 0.001397
dxy : 0.001181
f0 : 0.000016 f : 0.000080
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000016
f-2 : 0.000015
f+3 : 0.000027
f-3 : 0.000002
11 H s : 0.850834 s : 0.850834
pz : 0.013942 p : 0.045381
px : 0.014839
py : 0.016599
dz2 : 0.000799 d : 0.005923
dxz : 0.000702
dyz : 0.001240
dx2y2 : 0.001631
dxy : 0.001550
f0 : 0.000013 f : 0.000085
f+1 : 0.000002
f-1 : 0.000005
f+2 : 0.000007
f-2 : 0.000019
f+3 : 0.000037
f-3 : 0.000001
12 H s : 0.825439 s : 0.825439
pz : 0.013656 p : 0.041498
px : 0.013233
py : 0.014608
dz2 : 0.001695 d : 0.005477
dxz : 0.001286
dyz : 0.001355
dx2y2 : 0.000352
dxy : 0.000789
f0 : 0.000006 f : 0.000085
f+1 : 0.000044
f-1 : 0.000014
f+2 : 0.000004
f-2 : 0.000015
f+3 : -0.000000
f-3 : 0.000001
13 H s : 0.819248 s : 0.819248
pz : 0.016486 p : 0.046429
px : 0.015152
py : 0.014791
dz2 : 0.001634 d : 0.005567
dxz : 0.001487
dyz : 0.001376
dx2y2 : 0.000325
dxy : 0.000744
f0 : 0.000007 f : 0.000084
f+1 : 0.000045
f-1 : 0.000014
f+2 : 0.000004
f-2 : 0.000013
f+3 : -0.000000
f-3 : 0.000001
14 H s : 0.826911 s : 0.826911
pz : 0.014329 p : 0.045642
px : 0.016232
py : 0.015082
dz2 : 0.000782 d : 0.005610
dxz : 0.000690
dyz : 0.001186
dx2y2 : 0.001459
dxy : 0.001493
f0 : 0.000013 f : 0.000085
f+1 : 0.000002
f-1 : 0.000005
f+2 : 0.000009
f-2 : 0.000018
f+3 : 0.000036
f-3 : 0.000002
15 H s : 0.833108 s : 0.833108
pz : 0.013860 p : 0.041649
px : 0.012814
py : 0.014976
dz2 : 0.000726 d : 0.005598
dxz : 0.000656
dyz : 0.001155
dx2y2 : 0.001559
dxy : 0.001502
f0 : 0.000011 f : 0.000085
f+1 : 0.000003
f-1 : 0.000009
f+2 : 0.000006
f-2 : 0.000015
f+3 : 0.000040
f-3 : 0.000002
16 H s : 0.828534 s : 0.828534
pz : 0.013454 p : 0.043545
px : 0.014314
py : 0.015777
dz2 : 0.001633 d : 0.005516
dxz : 0.001447
dyz : 0.001328
dx2y2 : 0.000343
dxy : 0.000764
f0 : 0.000007 f : 0.000084
f+1 : 0.000048
f-1 : 0.000010
f+2 : 0.000007
f-2 : 0.000011
f+3 : 0.000000
f-3 : 0.000001
17 H s : 0.840316 s : 0.840316
pz : 0.015307 p : 0.043291
px : 0.013649
py : 0.014334
dz2 : 0.001865 d : 0.005536
dxz : 0.001396
dyz : 0.001245
dx2y2 : 0.000331
dxy : 0.000698
f0 : 0.000010 f : 0.000085
f+1 : 0.000051
f-1 : 0.000007
f+2 : 0.000007
f-2 : 0.000008
f+3 : 0.000000
f-3 : 0.000001
18 H s : 0.852159 s : 0.852159
pz : 0.014927 p : 0.044176
px : 0.013491
py : 0.015758
dz2 : 0.000535 d : 0.006023
dxz : 0.000984
dyz : 0.001155
dx2y2 : 0.001871
dxy : 0.001479
f0 : 0.000005 f : 0.000087
f+1 : 0.000009
f-1 : 0.000014
f+2 : 0.000001
f-2 : 0.000010
f+3 : 0.000041
f-3 : 0.000007
19 H s : 0.855810 s : 0.855810
pz : 0.016625 p : 0.044374
px : 0.011415
py : 0.016334
dz2 : 0.000576 d : 0.005000
dxz : 0.000435
dyz : 0.000940
dx2y2 : 0.001725
dxy : 0.001324
f0 : 0.000001 f : 0.000080
f+1 : 0.000007
f-1 : 0.000024
f+2 : -0.000000
f-2 : 0.000001
f+3 : 0.000052
f-3 : -0.000005
20 H s : 0.851883 s : 0.851883
pz : 0.016985 p : 0.045247
px : 0.012462
py : 0.015800
dz2 : 0.000488 d : 0.004484
dxz : 0.000444
dyz : 0.000865
dx2y2 : 0.001415
dxy : 0.001271
f0 : 0.000001 f : 0.000085
f+1 : 0.000009
f-1 : 0.000023
f+2 : -0.000000
f-2 : 0.000001
f+3 : 0.000053
f-3 : -0.000002
21 H s : 0.840430 s : 0.840430
pz : 0.017844 p : 0.044117
px : 0.012256
py : 0.014016
dz2 : 0.000562 d : 0.004397
dxz : 0.000516
dyz : 0.000875
dx2y2 : 0.001320
dxy : 0.001124
f0 : 0.000010 f : 0.000085
f+1 : 0.000005
f-1 : 0.000012
f+2 : 0.000003
f-2 : 0.000013
f+3 : 0.000045
f-3 : -0.000003
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.219137
1 C : 0.062917
2 C : 0.086131
3 C : 0.100886
4 C : 0.108390
5 C : 0.087638
6 C : 0.060434
7 C : 0.221223
8 H : -0.097907
9 H : -0.099493
10 H : -0.076072
11 H : -0.049157
12 H : -0.048648
13 H : -0.048399
14 H : -0.053993
15 H : -0.050592
16 H : -0.049506
17 H : -0.049318
18 H : -0.049430
19 H : -0.078263
20 H : -0.096864
21 H : -0.099115
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.574795 s : 2.574795
pz : 0.822820 p : 2.799583
px : 1.021230
py : 0.955533
dz2 : 0.026913 d : 0.366629
dxz : 0.063019
dyz : 0.019736
dx2y2 : 0.088006
dxy : 0.168955
f0 : 0.003075 f : 0.037489
f+1 : 0.004350
f-1 : 0.001335
f+2 : 0.005972
f-2 : 0.002857
f+3 : 0.009237
f-3 : 0.010664
g0 : 0.000164 g : 0.002366
g+1 : 0.000397
g-1 : 0.000196
g+2 : 0.000192
g-2 : 0.000245
g+3 : 0.000325
g-3 : 0.000110
g+4 : 0.000354
g-4 : 0.000383
1 C s : 2.567451 s : 2.567451
pz : 0.799087 p : 2.751206
px : 1.026870
py : 0.925249
dz2 : 0.037988 d : 0.563037
dxz : 0.118610
dyz : 0.054104
dx2y2 : 0.164162
dxy : 0.188174
f0 : 0.004438 f : 0.052545
f+1 : 0.005563
f-1 : 0.001887
f+2 : 0.006669
f-2 : 0.006654
f+3 : 0.011180
f-3 : 0.016154
g0 : 0.000210 g : 0.002844
g+1 : 0.000461
g-1 : 0.000242
g+2 : 0.000181
g-2 : 0.000256
g+3 : 0.000352
g-3 : 0.000201
g+4 : 0.000339
g-4 : 0.000600
2 C s : 2.497653 s : 2.497653
pz : 0.923517 p : 2.768408
px : 0.919108
py : 0.925783
dz2 : 0.114082 d : 0.585562
dxz : 0.133203
dyz : 0.086606
dx2y2 : 0.102825
dxy : 0.148846
f0 : 0.007726 f : 0.060433
f+1 : 0.010085
f-1 : 0.006200
f+2 : 0.007809
f-2 : 0.009028
f+3 : 0.011158
f-3 : 0.008427
g0 : 0.000085 g : 0.001812
g+1 : 0.000302
g-1 : 0.000202
g+2 : 0.000133
g-2 : 0.000196
g+3 : 0.000259
g-3 : 0.000165
g+4 : 0.000141
g-4 : 0.000328
3 C s : 2.495369 s : 2.495369
pz : 0.925342 p : 2.754625
px : 0.909267
py : 0.920016
dz2 : 0.115890 d : 0.588068
dxz : 0.135697
dyz : 0.088109
dx2y2 : 0.107607
dxy : 0.140766
f0 : 0.008057 f : 0.059296
f+1 : 0.009685
f-1 : 0.006044
f+2 : 0.007778
f-2 : 0.009200
f+3 : 0.010233
f-3 : 0.008298
g0 : 0.000064 g : 0.001755
g+1 : 0.000310
g-1 : 0.000215
g+2 : 0.000135
g-2 : 0.000172
g+3 : 0.000252
g-3 : 0.000173
g+4 : 0.000115
g-4 : 0.000319
4 C s : 2.496992 s : 2.496992
pz : 0.922375 p : 2.749065
px : 0.908720
py : 0.917970
dz2 : 0.117788 d : 0.585013
dxz : 0.141439
dyz : 0.081462
dx2y2 : 0.104160
dxy : 0.140164
f0 : 0.008090 f : 0.058795
f+1 : 0.009579
f-1 : 0.006277
f+2 : 0.007518
f-2 : 0.009263
f+3 : 0.010167
f-3 : 0.007901
g0 : 0.000072 g : 0.001745
g+1 : 0.000323
g-1 : 0.000191
g+2 : 0.000148
g-2 : 0.000170
g+3 : 0.000219
g-3 : 0.000192
g+4 : 0.000108
g-4 : 0.000323
5 C s : 2.497545 s : 2.497545
pz : 0.918253 p : 2.772032
px : 0.926100
py : 0.927679
dz2 : 0.126335 d : 0.581117
dxz : 0.128256
dyz : 0.075795
dx2y2 : 0.090738
dxy : 0.159993
f0 : 0.007107 f : 0.059871
f+1 : 0.010814
f-1 : 0.007489
f+2 : 0.007585
f-2 : 0.007649
f+3 : 0.009944
f-3 : 0.009284
g0 : 0.000111 g : 0.001796
g+1 : 0.000317
g-1 : 0.000140
g+2 : 0.000174
g-2 : 0.000207
g+3 : 0.000219
g-3 : 0.000165
g+4 : 0.000260
g-4 : 0.000204
6 C s : 2.565506 s : 2.565506
pz : 0.777950 p : 2.756552
px : 1.029932
py : 0.948670
dz2 : 0.051325 d : 0.562030
dxz : 0.101068
dyz : 0.040258
dx2y2 : 0.158078
dxy : 0.211301
f0 : 0.002566 f : 0.052644
f+1 : 0.004943
f-1 : 0.004333
f+2 : 0.007069
f-2 : 0.004777
f+3 : 0.010878
f-3 : 0.018080
g0 : 0.000261 g : 0.002834
g+1 : 0.000380
g-1 : 0.000134
g+2 : 0.000345
g-2 : 0.000386
g+3 : 0.000201
g-3 : 0.000160
g+4 : 0.000348
g-4 : 0.000617
7 C s : 2.574602 s : 2.574602
pz : 0.805945 p : 2.796623
px : 1.016616
py : 0.974062
dz2 : 0.030790 d : 0.367665
dxz : 0.051953
dyz : 0.009403
dx2y2 : 0.088731
dxy : 0.186788
f0 : 0.001777 f : 0.037522
f+1 : 0.004252
f-1 : 0.002649
f+2 : 0.006175
f-2 : 0.001528
f+3 : 0.010199
f-3 : 0.010943
g0 : 0.000196 g : 0.002365
g+1 : 0.000366
g-1 : 0.000119
g+2 : 0.000312
g-2 : 0.000320
g+3 : 0.000193
g-3 : 0.000091
g+4 : 0.000246
g-4 : 0.000521
8 H s : 0.791772 s : 0.791772
pz : 0.074226 p : 0.242659
px : 0.062181
py : 0.106253
dz2 : 0.008629 d : 0.061857
dxz : 0.006226
dyz : 0.014248
dx2y2 : 0.015891
dxy : 0.016864
f0 : 0.000105 f : 0.001619
f+1 : 0.000087
f-1 : 0.000295
f+2 : 0.000205
f-2 : 0.000265
f+3 : 0.000286
f-3 : 0.000376
9 H s : 0.794134 s : 0.794134
pz : 0.069236 p : 0.242141
px : 0.076603
py : 0.096302
dz2 : 0.006078 d : 0.061590
dxz : 0.008785
dyz : 0.010964
dx2y2 : 0.019777
dxy : 0.015986
f0 : 0.000169 f : 0.001628
f+1 : 0.000121
f-1 : 0.000145
f+2 : 0.000068
f-2 : 0.000321
f+3 : 0.000356
f-3 : 0.000449
10 H s : 0.777358 s : 0.777358
pz : 0.068451 p : 0.234075
px : 0.059916
py : 0.105707
dz2 : 0.008504 d : 0.062982
dxz : 0.005717
dyz : 0.014931
dx2y2 : 0.016739
dxy : 0.017091
f0 : 0.000110 f : 0.001657
f+1 : 0.000069
f-1 : 0.000298
f+2 : 0.000239
f-2 : 0.000249
f+3 : 0.000296
f-3 : 0.000395
11 H s : 0.749802 s : 0.749802
pz : 0.065420 p : 0.232019
px : 0.066957
py : 0.099642
dz2 : 0.008930 d : 0.065643
dxz : 0.007402
dyz : 0.014491
dx2y2 : 0.017866
dxy : 0.016954
f0 : 0.000124 f : 0.001692
f+1 : 0.000111
f-1 : 0.000281
f+2 : 0.000180
f-2 : 0.000269
f+3 : 0.000306
f-3 : 0.000421
12 H s : 0.746340 s : 0.746340
pz : 0.099929 p : 0.235139
px : 0.071855
py : 0.063355
dz2 : 0.020080 d : 0.065498
dxz : 0.016741
dyz : 0.016478
dx2y2 : 0.004611
dxy : 0.007589
f0 : 0.000418 f : 0.001671
f+1 : 0.000343
f-1 : 0.000303
f+2 : 0.000222
f-2 : 0.000304
f+3 : 0.000031
f-3 : 0.000050
13 H s : 0.748381 s : 0.748381
pz : 0.102280 p : 0.232657
px : 0.067051
py : 0.063326
dz2 : 0.019966 d : 0.065676
dxz : 0.017419
dyz : 0.017084
dx2y2 : 0.004142
dxy : 0.007064
f0 : 0.000430 f : 0.001686
f+1 : 0.000354
f-1 : 0.000319
f+2 : 0.000210
f-2 : 0.000303
f+3 : 0.000026
f-3 : 0.000044
14 H s : 0.749311 s : 0.749311
pz : 0.067090 p : 0.237408
px : 0.069682
py : 0.100637
dz2 : 0.009084 d : 0.065587
dxz : 0.006996
dyz : 0.014885
dx2y2 : 0.017254
dxy : 0.017367
f0 : 0.000123 f : 0.001687
f+1 : 0.000104
f-1 : 0.000293
f+2 : 0.000184
f-2 : 0.000261
f+3 : 0.000310
f-3 : 0.000412
15 H s : 0.750260 s : 0.750260
pz : 0.063721 p : 0.233040
px : 0.068902
py : 0.100418
dz2 : 0.008208 d : 0.065605
dxz : 0.007083
dyz : 0.014726
dx2y2 : 0.018220
dxy : 0.017368
f0 : 0.000137 f : 0.001687
f+1 : 0.000100
f-1 : 0.000266
f+2 : 0.000154
f-2 : 0.000268
f+3 : 0.000319
f-3 : 0.000444
16 H s : 0.749242 s : 0.749242
pz : 0.102608 p : 0.232987
px : 0.068440
py : 0.061939
dz2 : 0.020231 d : 0.065591
dxz : 0.017373
dyz : 0.016447
dx2y2 : 0.004171
dxy : 0.007369
f0 : 0.000439 f : 0.001686
f+1 : 0.000358
f-1 : 0.000293
f+2 : 0.000207
f-2 : 0.000312
f+3 : 0.000026
f-3 : 0.000051
17 H s : 0.746887 s : 0.746887
pz : 0.101305 p : 0.235312
px : 0.072869
py : 0.061139
dz2 : 0.021403 d : 0.065447
dxz : 0.017293
dyz : 0.015078
dx2y2 : 0.004346
dxy : 0.007327
f0 : 0.000483 f : 0.001672
f+1 : 0.000377
f-1 : 0.000241
f+2 : 0.000210
f-2 : 0.000288
f+3 : 0.000027
f-3 : 0.000046
18 H s : 0.749857 s : 0.749857
pz : 0.060961 p : 0.232089
px : 0.077399
py : 0.093730
dz2 : 0.005607 d : 0.065786
dxz : 0.009948
dyz : 0.013385
dx2y2 : 0.020716
dxy : 0.016129
f0 : 0.000210 f : 0.001699
f+1 : 0.000093
f-1 : 0.000145
f+2 : 0.000071
f-2 : 0.000361
f+3 : 0.000327
f-3 : 0.000491
19 H s : 0.775229 s : 0.775229
pz : 0.061459 p : 0.238133
px : 0.070025
py : 0.106649
dz2 : 0.005653 d : 0.063236
dxz : 0.005059
dyz : 0.013683
dx2y2 : 0.020422
dxy : 0.018419
f0 : 0.000189 f : 0.001665
f+1 : 0.000072
f-1 : 0.000162
f+2 : 0.000083
f-2 : 0.000251
f+3 : 0.000349
f-3 : 0.000558
20 H s : 0.791064 s : 0.791064
pz : 0.065543 p : 0.242363
px : 0.069156
py : 0.107664
dz2 : 0.005222 d : 0.061820
dxz : 0.005696
dyz : 0.013443
dx2y2 : 0.019544
dxy : 0.017916
f0 : 0.000195 f : 0.001617
f+1 : 0.000078
f-1 : 0.000142
f+2 : 0.000054
f-2 : 0.000284
f+3 : 0.000336
f-3 : 0.000528
21 H s : 0.794054 s : 0.794054
pz : 0.070429 p : 0.241893
px : 0.068355
py : 0.103109
dz2 : 0.006597 d : 0.061541
dxz : 0.006501
dyz : 0.012929
dx2y2 : 0.018671
dxy : 0.016843
f0 : 0.000147 f : 0.001627
f+1 : 0.000101
f-1 : 0.000202
f+2 : 0.000101
f-2 : 0.000286
f+3 : 0.000311
f-3 : 0.000479
*****************************
* 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 6.2395 6.0000 -0.2395 3.8732 3.8732 -0.0000
1 C 6.1237 6.0000 -0.1237 3.8138 3.8138 -0.0000
2 C 6.2202 6.0000 -0.2202 3.7843 3.7843 0.0000
3 C 6.2055 6.0000 -0.2055 3.6837 3.6837 -0.0000
4 C 6.1664 6.0000 -0.1664 3.6554 3.6554 -0.0000
5 C 6.2090 6.0000 -0.2090 3.8262 3.8262 -0.0000
6 C 6.1220 6.0000 -0.1220 3.8369 3.8369 -0.0000
7 C 6.2450 6.0000 -0.2450 3.8891 3.8891 -0.0000
8 H 0.9022 1.0000 0.0978 1.0431 1.0431 0.0000
9 H 0.8866 1.0000 0.1134 1.0267 1.0267 -0.0000
10 H 0.9097 1.0000 0.0903 1.0306 1.0306 -0.0000
11 H 0.9022 1.0000 0.0978 1.0255 1.0255 -0.0000
12 H 0.8725 1.0000 0.1275 1.0078 1.0078 0.0000
13 H 0.8713 1.0000 0.1287 1.0359 1.0359 -0.0000
14 H 0.8782 1.0000 0.1218 1.0194 1.0194 -0.0000
15 H 0.8804 1.0000 0.1196 1.0019 1.0019 -0.0000
16 H 0.8777 1.0000 0.1223 1.0232 1.0232 0.0000
17 H 0.8892 1.0000 0.1108 1.0133 1.0133 0.0000
18 H 0.9024 1.0000 0.0976 1.0158 1.0158 0.0000
19 H 0.9053 1.0000 0.0947 1.0291 1.0291 0.0000
20 H 0.9017 1.0000 0.0983 1.0426 1.0426 -0.0000
21 H 0.8890 1.0000 0.1110 1.0279 1.0279 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8056 B( 0-C , 8-H ) : 1.0107 B( 0-C , 9-H ) : 1.0048
B( 1-C , 2-C ) : 0.9948 B( 1-C , 10-H ) : 1.0147 B( 2-C , 3-C ) : 0.8328
B( 2-C , 11-H ) : 0.9870 B( 2-C , 12-H ) : 0.9678 B( 3-C , 4-C ) : 0.8656
B( 3-C , 13-H ) : 0.9973 B( 3-C , 14-H ) : 0.9777 B( 4-C , 5-C ) : 0.8637
B( 4-C , 15-H ) : 0.9904 B( 4-C , 16-H ) : 0.9781 B( 5-C , 6-C ) : 0.9784
B( 5-C , 17-H ) : 0.9707 B( 5-C , 18-H ) : 0.9905 B( 6-C , 7-C ) : 1.8220
B( 6-C , 19-H ) : 1.0081 B( 7-C , 20-H ) : 1.0089 B( 7-C , 21-H ) : 1.0048
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 17 sec
Total time .... 77.419 sec
Sum of individual times .... 73.893 sec ( 95.4%)
SCF preparation .... 0.704 sec ( 0.9%)
Fock matrix formation .... 66.368 sec ( 85.7%)
Startup .... 0.169 sec ( 0.3% of F)
Split-RI-J .... 41.092 sec ( 61.9% of F)
XC integration .... 27.675 sec ( 41.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.210 sec ( 8.0% of XC)
Density eval. .... 10.349 sec ( 37.4% of XC)
XC-Functional eval. .... 0.165 sec ( 0.6% of XC)
XC-Potential eval. .... 12.746 sec ( 46.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.642 sec ( 0.8%)
Total Energy calculation .... 0.296 sec ( 0.4%)
Population analysis .... 0.227 sec ( 0.3%)
Orbital Transformation .... 0.615 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.480 sec ( 3.2%)
SOSCF solution .... 2.561 sec ( 3.3%)
Finished LeanSCF after 77.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 115.4 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 ... 1038
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 ... ( 0.0076, -0.0829, 0.2022)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.3 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 23.7 sec)
DFT XC-terms ... done ( 36.4 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 31 NV=1007
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.3 sec)
Recalculating density on grid ... done ( 0.9 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 7.4 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 70.0 sec)
Property integrals calculated in 70.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 249.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -313.425775463863
------------------------- --------------------
************************************************************
* 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 ... 1038
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 ... 0.007556 -0.082861 0.202187
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 ... 1038
Dimension of the CPSCF-problem ... 31217
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 = 2.0924e-01 ( 1.4 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.9151e-03 ( 2.1 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.6268e-05 ( 2.9 sec 3/ 3 done)
CP-SCF equations solved in 6.4 sec
Response densities calculated in 0.3 sec
Maximum memory used throughout the entire SCFRESP-calculation: 143.8 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 ... 1038
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 ... 0.007556 -0.082861 0.202187
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 : -313.4257754638625215 Eh
Basis : AO
X Y Z
Electronic contribution: 0.063222476 -0.870937932 0.218520796
Nuclear contribution : -0.090085120 0.987925340 -0.253718981
-----------------------------------------
Total Dipole Moment : -0.026862645 0.116987408 -0.035198184
-----------------------------------------
Magnitude (a.u.) : 0.125086240
Magnitude (Debye) : 0.317943955
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.205757 0.021543 0.020632
Rotational constants in MHz : 6168.446081 645.852044 618.542945
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.041530 -0.117197 0.013668
x,y,z [Debye]: 0.105560 -0.297890 0.034741
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.0 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.325 1.343 -0.070
-1.825 250.505 -8.900
-4.887 -8.174 232.263
Paramagnetic contribution to the shielding tensor (ppm):
-190.431 18.303 1.851
23.939 -269.453 70.685
7.863 70.621 -109.721
Total shielding tensor (ppm):
80.894 19.646 1.781
22.114 -18.949 61.786
2.976 62.447 122.543
Diagonalized sT*s matrix:
sDSO 253.972 270.977 229.144 iso= 251.364
sPSO -299.020 -188.804 -81.781 iso= -189.868
--------------- --------------- ---------------
Total -45.048 82.173 147.363 iso= 61.496
Orientation:
X -0.1218842 0.9809884 0.1510165
Y 0.9298944 0.0596614 0.3629559
Z -0.3470457 -0.1846680 0.9194874
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.969 -6.268 -4.164
-7.570 250.734 -10.119
0.358 -5.124 246.299
Paramagnetic contribution to the shielding tensor (ppm):
-227.834 15.552 21.748
5.856 -308.461 88.601
14.399 83.788 -134.785
Total shielding tensor (ppm):
41.135 9.284 17.583
-1.714 -57.727 78.482
14.757 78.663 111.514
Diagonalized sT*s matrix:
sDSO 270.561 254.510 240.930 iso= 255.334
sPSO -232.972 -342.072 -96.037 iso= -223.694
--------------- --------------- ---------------
Total 37.590 -87.562 144.893 iso= 31.640
Orientation:
X 0.9846287 0.1054733 0.1392180
Y -0.1508479 0.9153110 0.3734310
Z -0.0880407 -0.3886916 0.9171519
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.365 -5.190 7.240
-5.209 242.270 8.139
12.775 5.066 251.630
Paramagnetic contribution to the shielding tensor (ppm):
-108.567 -8.682 4.233
-3.813 -103.415 -8.291
5.098 -9.050 -122.972
Total shielding tensor (ppm):
141.798 -13.872 11.472
-9.021 138.855 -0.152
17.873 -3.984 128.658
Diagonalized sT*s matrix:
sDSO 237.501 250.916 255.848 iso= 248.088
sPSO -119.505 -117.213 -98.236 iso= -111.651
--------------- --------------- ---------------
Total 117.996 133.703 157.612 iso= 136.437
Orientation:
X -0.5854524 -0.2951801 0.7550591
Y -0.2503653 -0.8200034 -0.5146957
Z 0.7710789 -0.4903704 0.4061701
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.887 -5.809 10.383
-6.464 249.808 3.778
8.046 5.016 251.004
Paramagnetic contribution to the shielding tensor (ppm):
-104.299 -5.818 -2.689
-3.456 -115.877 1.349
6.406 -0.030 -104.432
Total shielding tensor (ppm):
152.587 -11.627 7.694
-9.921 133.931 5.126
14.452 4.986 146.572
Diagonalized sT*s matrix:
sDSO 240.599 253.016 264.084 iso= 252.566
sPSO -115.847 -106.995 -101.767 iso= -108.203
--------------- --------------- ---------------
Total 124.752 146.021 162.318 iso= 144.364
Orientation:
X 0.4646565 -0.2953928 0.8347679
Y 0.7779493 0.5864676 -0.2255008
Z -0.4229531 0.7541875 0.5023066
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.049 -3.949 7.580
-5.475 250.529 1.917
7.656 -1.522 248.564
Paramagnetic contribution to the shielding tensor (ppm):
-98.859 6.921 5.582
-2.525 -115.787 -2.196
4.483 7.680 -110.894
Total shielding tensor (ppm):
151.190 2.972 13.161
-8.000 134.743 -0.279
12.139 6.158 137.669
Diagonalized sT*s matrix:
sDSO 241.982 250.753 256.407 iso= 249.714
sPSO -114.036 -113.876 -97.628 iso= -108.513
--------------- --------------- ---------------
Total 127.946 136.876 158.780 iso= 141.201
Orientation:
X 0.4503507 0.2441609 0.8588188
Y 0.4850701 -0.8744563 -0.0057563
Z -0.7495940 -0.4191797 0.5122472
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.088 6.982 2.907
7.444 242.655 -4.521
7.908 2.047 249.745
Paramagnetic contribution to the shielding tensor (ppm):
-106.151 -1.381 0.071
5.664 -101.705 2.024
-1.371 -6.872 -116.005
Total shielding tensor (ppm):
140.938 5.601 2.978
13.108 140.950 -2.497
6.537 -4.825 133.740
Diagonalized sT*s matrix:
sDSO 238.111 248.852 252.525 iso= 246.496
sPSO -111.503 -110.168 -102.190 iso= -107.954
--------------- --------------- ---------------
Total 126.608 138.684 150.335 iso= 138.542
Orientation:
X -0.5451742 0.4163739 -0.7276111
Y 0.5302390 -0.5010047 -0.6839889
Z 0.6493317 0.7587009 -0.0523572
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.849 3.636 -6.740
8.566 256.986 3.432
-3.922 -1.283 243.559
Paramagnetic contribution to the shielding tensor (ppm):
-232.112 15.987 25.288
19.698 -340.062 31.567
20.304 37.946 -98.501
Total shielding tensor (ppm):
35.737 19.622 18.548
28.264 -83.076 34.999
16.382 36.663 145.058
Diagonalized sT*s matrix:
sDSO 270.809 254.028 243.558 iso= 256.132
sPSO -236.103 -345.306 -89.266 iso= -223.558
--------------- --------------- ---------------
Total 34.706 -91.278 154.292 iso= 32.573
Orientation:
X 0.9547617 0.2410543 0.1741349
Y 0.2129414 -0.9629506 0.1654754
Z -0.2075719 0.1209090 0.9707188
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.581 0.294 -1.464
0.762 254.268 -3.581
-7.921 -5.350 229.577
Paramagnetic contribution to the shielding tensor (ppm):
-189.113 0.722 12.835
-0.586 -295.293 35.217
19.522 37.030 -90.363
Total shielding tensor (ppm):
82.468 1.016 11.371
0.175 -41.025 31.636
11.601 31.680 139.214
Diagonalized sT*s matrix:
sDSO 255.045 271.837 228.544 iso= 251.809
sPSO -301.463 -191.408 -81.898 iso= -191.590
--------------- --------------- ---------------
Total -46.418 80.429 146.646 iso= 60.219
Orientation:
X 0.0019418 0.9844852 0.1754568
Y -0.9858660 -0.0275088 0.1652621
Z 0.1675247 -0.1732978 0.9705171
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.923 6.929 0.170
5.197 34.093 -3.475
-3.423 -6.561 20.687
Paramagnetic contribution to the shielding tensor (ppm):
-3.232 -5.275 -0.886
-5.919 -10.671 4.394
3.491 7.114 4.389
Total shielding tensor (ppm):
29.690 1.654 -0.717
-0.722 23.421 0.919
0.068 0.553 25.077
Diagonalized sT*s matrix:
sDSO 34.370 19.109 34.224 iso= 29.234
sPSO -11.271 6.244 -4.487 iso= -3.171
--------------- --------------- ---------------
Total 23.099 25.352 29.737 iso= 26.063
Orientation:
X -0.1069062 0.0302905 -0.9938076
Y 0.9284852 0.3605746 -0.0888892
Z -0.3556492 0.9322384 0.0666720
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.337 -6.447 4.455
-9.505 28.786 -11.435
0.106 -6.622 13.680
Paramagnetic contribution to the shielding tensor (ppm):
-5.561 4.923 -4.256
9.743 -4.955 11.756
-0.519 7.103 11.124
Total shielding tensor (ppm):
29.776 -1.524 0.198
0.238 23.831 0.320
-0.412 0.481 24.805
Diagonalized sT*s matrix:
sDSO 30.907 9.864 37.032 iso= 25.935
sPSO -7.271 15.064 -7.185 iso= 0.203
--------------- --------------- ---------------
Total 23.636 24.928 29.848 iso= 26.137
Orientation:
X 0.1107487 0.0618100 -0.9919245
Y 0.9424795 0.3101903 0.1245571
Z -0.3153842 0.9486630 0.0239015
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.474 2.076 -2.834
1.335 34.368 -10.435
-1.014 -5.142 31.067
Paramagnetic contribution to the shielding tensor (ppm):
-2.768 -3.451 3.401
-3.186 -11.191 10.162
2.259 4.532 -6.386
Total shielding tensor (ppm):
27.707 -1.375 0.567
-1.852 23.177 -0.273
1.244 -0.611 24.681
Diagonalized sT*s matrix:
sDSO 33.676 32.047 30.187 iso= 31.970
sPSO -11.027 -7.616 -1.702 iso= -6.782
--------------- --------------- ---------------
Total 22.650 24.431 28.484 iso= 25.188
Orientation:
X 0.2862688 -0.2596095 0.9223086
Y 0.9547750 -0.0034242 -0.2973096
Z 0.0803426 0.9657076 0.2468884
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.023 4.046 -1.046
6.246 36.558 3.989
1.088 1.396 34.264
Paramagnetic contribution to the shielding tensor (ppm):
1.118 -2.978 2.622
-3.653 -6.226 -4.923
-0.173 -1.544 -8.205
Total shielding tensor (ppm):
31.141 1.068 1.575
2.593 30.332 -0.933
0.915 -0.149 26.059
Diagonalized sT*s matrix:
sDSO 34.512 28.819 37.514 iso= 33.615
sPSO -8.947 0.473 -4.840 iso= -4.438
--------------- --------------- ---------------
Total 25.565 29.293 32.674 iso= 29.177
Orientation:
X -0.2808125 -0.5272856 -0.8019440
Y 0.2239208 0.7765117 -0.5889729
Z 0.9332758 -0.3449629 -0.0999840
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.952 -1.915 -5.433
0.030 25.558 9.758
0.266 5.219 43.290
Paramagnetic contribution to the shielding tensor (ppm):
1.757 0.706 5.355
-2.179 0.834 -7.834
-0.748 -3.381 -11.260
Total shielding tensor (ppm):
28.709 -1.209 -0.078
-2.149 26.391 1.924
-0.482 1.837 32.030
Diagonalized sT*s matrix:
sDSO 23.466 26.007 46.326 iso= 31.933
sPSO 1.687 3.217 -13.574 iso= -2.890
--------------- --------------- ---------------
Total 25.153 29.224 32.753 iso= 29.043
Orientation:
X 0.3942339 0.8958218 -0.2051412
Y 0.8911023 -0.3180251 0.3237232
Z -0.2247582 0.3104245 0.9236452
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.039 -2.953 -3.895
-4.898 30.827 5.583
-6.247 7.178 42.888
Paramagnetic contribution to the shielding tensor (ppm):
-2.030 1.265 2.710
3.277 -3.644 -3.277
5.802 -5.608 -10.725
Total shielding tensor (ppm):
31.009 -1.688 -1.185
-1.621 27.183 2.306
-0.445 1.570 32.162
Diagonalized sT*s matrix:
sDSO 27.476 31.314 47.963 iso= 35.585
sPSO -1.326 -0.676 -14.397 iso= -5.466
--------------- --------------- ---------------
Total 26.151 30.638 33.566 iso= 30.118
Orientation:
X 0.2708065 -0.8316087 -0.4848617
Y 0.9275514 0.0906821 0.3625261
Z -0.2575116 -0.5479086 0.7959171
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.856 3.513 -0.528
2.472 39.882 -2.212
-1.553 -0.835 35.917
Paramagnetic contribution to the shielding tensor (ppm):
-3.378 -1.992 2.173
-0.527 -8.335 0.056
4.284 -1.089 -9.771
Total shielding tensor (ppm):
30.478 1.521 1.646
1.945 31.547 -2.156
2.730 -1.924 26.146
Diagonalized sT*s matrix:
sDSO 35.080 33.469 41.107 iso= 36.552
sPSO -10.758 -2.473 -8.254 iso= -7.162
--------------- --------------- ---------------
Total 24.322 30.995 32.853 iso= 29.390
Orientation:
X -0.3885042 -0.7448133 -0.5425104
Y 0.3395750 0.4315935 -0.8357128
Z 0.8565940 -0.5089009 0.0852441
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.522 3.394 -3.697
4.024 40.742 -2.833
-1.385 -1.294 33.020
Paramagnetic contribution to the shielding tensor (ppm):
1.018 -1.380 5.267
-1.950 -8.027 1.042
3.676 -0.233 -6.649
Total shielding tensor (ppm):
29.540 2.015 1.570
2.075 32.715 -1.791
2.291 -1.527 26.372
Diagonalized sT*s matrix:
sDSO 32.686 27.560 42.038 iso= 34.095
sPSO -7.954 2.553 -8.256 iso= -4.553
--------------- --------------- ---------------
Total 24.732 30.113 33.782 iso= 29.542
Orientation:
X -0.4552439 -0.7983448 -0.3942062
Y 0.2942889 0.2829440 -0.9128728
Z 0.8403255 -0.5315903 0.1061355
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.512 -1.551 -5.488
-2.308 30.589 5.621
-7.772 2.369 40.850
Paramagnetic contribution to the shielding tensor (ppm):
0.434 -0.499 4.947
0.465 -2.950 -2.934
6.912 0.058 -9.803
Total shielding tensor (ppm):
30.946 -2.050 -0.541
-1.843 27.639 2.688
-0.861 2.427 31.047
Diagonalized sT*s matrix:
sDSO 29.928 28.173 43.850 iso= 33.984
sPSO -4.065 2.131 -10.385 iso= -4.106
--------------- --------------- ---------------
Total 25.864 30.304 33.465 iso= 29.878
Orientation:
X 0.2836070 0.7775293 -0.5612622
Y 0.8755937 0.0286978 0.4821951
Z -0.3910278 0.6281915 0.6726609
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.888 -1.339 -6.004
0.168 23.638 -0.315
-0.397 5.353 43.090
Paramagnetic contribution to the shielding tensor (ppm):
1.348 2.047 5.561
0.685 2.252 0.027
-1.307 -5.362 -10.281
Total shielding tensor (ppm):
28.236 0.708 -0.443
0.853 25.890 -0.288
-1.703 -0.009 32.809
Diagonalized sT*s matrix:
sDSO 24.069 26.139 43.408 iso= 31.205
sPSO 1.581 2.084 -10.346 iso= -2.227
--------------- --------------- ---------------
Total 25.650 28.223 33.061 iso= 28.978
Orientation:
X 0.2957482 0.9262155 -0.2337904
Y -0.9547930 0.2943128 -0.0418373
Z 0.0300571 0.2355948 0.9713865
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.068 -6.152 0.163
-6.788 32.175 -5.932
4.182 -2.738 33.014
Paramagnetic contribution to the shielding tensor (ppm):
0.525 4.995 2.387
4.454 -2.831 4.276
-1.108 0.206 -6.313
Total shielding tensor (ppm):
30.593 -1.157 2.550
-2.334 29.344 -1.655
3.074 -2.531 26.701
Diagonalized sT*s matrix:
sDSO 30.345 25.400 39.513 iso= 31.752
sPSO -5.424 2.717 -5.911 iso= -2.873
--------------- --------------- ---------------
Total 24.920 28.116 33.601 iso= 28.879
Orientation:
X -0.3534931 -0.5833344 0.7312753
Y 0.2714071 -0.8120772 -0.5165934
Z 0.8951987 0.0158611 0.4453848
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.309 -4.650 -0.801
-2.100 39.834 6.735
1.360 1.754 29.345
Paramagnetic contribution to the shielding tensor (ppm):
-5.316 7.087 1.150
5.075 -16.390 -6.251
-0.692 -0.797 -6.031
Total shielding tensor (ppm):
27.993 2.437 0.349
2.975 23.444 0.484
0.667 0.958 23.314
Diagonalized sT*s matrix:
sDSO 37.378 32.760 32.350 iso= 34.163
sPSO -15.354 -9.384 -2.999 iso= -9.246
--------------- --------------- ---------------
Total 22.024 23.376 29.350 iso= 24.917
Orientation:
X -0.3603052 -0.2508814 -0.8984646
Y 0.8667098 0.2661345 -0.4218845
Z -0.3449554 0.9307153 -0.1215517
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.689 -6.818 2.462
-6.834 33.521 -4.396
-1.570 -2.426 17.710
Paramagnetic contribution to the shielding tensor (ppm):
-4.956 5.689 -2.465
8.226 -10.455 4.459
1.194 3.127 7.619
Total shielding tensor (ppm):
29.733 -1.129 -0.003
1.391 23.067 0.062
-0.376 0.701 25.329
Diagonalized sT*s matrix:
sDSO 34.204 16.994 34.722 iso= 28.640
sPSO -11.200 8.391 -4.983 iso= -2.597
--------------- --------------- ---------------
Total 23.004 25.385 29.739 iso= 26.043
Orientation:
X 0.0002321 0.0400768 -0.9991966
Y 0.9854015 0.1701003 0.0070514
Z -0.1702462 0.9846115 0.0394523
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.431 7.222 -0.274
8.349 35.312 0.679
-4.580 -5.288 13.716
Paramagnetic contribution to the shielding tensor (ppm):
-3.878 -5.143 -0.577
-8.061 -11.562 -0.453
4.093 5.141 11.223
Total shielding tensor (ppm):
29.553 2.079 -0.851
0.288 23.750 0.226
-0.487 -0.147 24.939
Diagonalized sT*s matrix:
sDSO 32.010 13.457 36.993 iso= 27.487
sPSO -8.510 11.418 -7.125 iso= -1.406
--------------- --------------- ---------------
Total 23.499 24.874 29.869 iso= 26.081
Orientation:
X 0.2197922 0.1057141 -0.9698020
Y -0.9686100 0.1419874 -0.2040446
Z 0.1161293 0.9842074 0.1336034
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 61.496 128.801
1 C 31.640 169.879
2 C 136.437 31.762
3 C 144.364 26.931
4 C 141.201 26.368
5 C 138.542 17.688
6 C 32.573 182.578
7 C 60.219 129.641
8 H 26.063 5.511
9 H 26.137 5.565
10 H 25.188 4.944
11 H 29.177 5.246
12 H 29.043 5.564
13 H 30.118 5.172
14 H 29.390 5.194
15 H 29.542 6.360
16 H 29.878 5.381
17 H 28.978 6.125
18 H 28.879 7.083
19 H 24.917 6.650
20 H 26.043 5.544
21 H 26.081 5.682
NMR shielding tensor and spin rotation calculation done in 3.0 sec
Maximum memory used throughout the entire PROP-calculation: 110.0 MB
--------------------------------
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--------------------------------
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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 ... 167.568 sec (= 2.793 min)
Startup calculation ... 4.816 sec (= 0.080 min) 2.9 %
SCF iterations ... 79.575 sec (= 1.326 min) 47.5 %
Property integrals ... 70.994 sec (= 1.183 min) 42.4 %
SCF Response ... 7.837 sec (= 0.131 min) 4.7 %
Property calculations ... 4.346 sec (= 0.072 min) 2.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 48 seconds 664 msec
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