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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 11:36:14 2026
* Host name: algochem-pc1
* Process ID: 23292
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4}
***********************************
***************************************
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 3.999173 -0.917502 0.853330
C 2.797630 -0.685809 0.267552
C 1.595488 -0.309679 0.975636
C 0.385357 -0.077152 0.376722
C -0.805779 0.297311 1.092264
C -2.046554 0.545728 0.557559
C -2.415398 0.482757 -0.840474
C -3.662107 0.742336 -1.307991
H 4.883391 -1.201784 0.263904
H 4.128186 -0.827734 1.944584
H 2.708997 -0.786151 -0.829814
H 1.671297 -0.205824 2.073947
H 0.325283 -0.184747 -0.720572
H -0.697611 0.391827 2.186932
H -2.855672 0.823832 1.255097
H -1.630573 0.206541 -1.565785
H -3.900316 0.683428 -2.380417
H -4.480796 1.022622 -0.624517
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.557342 -1.733828 1.612560
1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600
2 C 6.0000 0 12.011 3.015035 -0.585208 1.843685
3 C 6.0000 0 12.011 0.728219 -0.145796 0.711901
4 C 6.0000 0 12.011 -1.522702 0.561836 2.064080
5 C 6.0000 0 12.011 -3.867427 1.031276 1.053634
6 C 6.0000 0 12.011 -4.564441 0.912279 -1.588266
7 C 6.0000 0 12.011 -6.920379 1.402812 -2.471745
8 H 1.0000 0 1.008 9.228272 -2.271043 0.498706
9 H 1.0000 0 1.008 7.801141 -1.564191 3.674731
10 H 1.0000 0 1.008 5.119262 -1.485610 -1.568121
11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192
12 H 1.0000 0 1.008 0.614696 -0.349121 -1.361684
13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703
14 H 1.0000 0 1.008 -5.396438 1.556817 2.371790
15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958905
16 H 1.0000 0 1.008 -7.370529 1.291492 -4.498336
17 H 1.0000 0 1.008 -8.467477 1.932476 -1.180166
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356658797333 0.00000000 0.00000000
C 2 1 0 1.444992081681 124.72839016 0.00000000
C 3 2 1 1.370103580860 124.38642381 179.99139360
C 4 3 2 1.439106619618 123.90823427 180.01036268
C 5 4 3 1.373733250504 126.94897564 179.94222742
C 6 5 4 1.447241345549 126.75004851 0.00000000
C 7 6 5 1.356553254838 123.97389601 180.11171589
H 1 2 3 1.100036697808 121.64671618 180.00151414
H 1 2 3 1.102514372019 121.13808848 0.00000000
H 2 1 3 1.105502810313 118.95406019 179.99289570
H 3 2 1 1.105811881934 117.00803413 0.00000000
H 4 3 2 1.104191872791 117.76947785 0.00000000
H 5 4 3 1.104052363207 115.73250257 359.95309959
H 6 5 4 1.103889955650 117.49247153 180.01893082
H 7 6 5 1.103776066964 117.67454321 0.09345965
H 8 7 6 1.100141448006 121.64808966 179.96629263
H 8 7 6 1.102700607233 121.15457967 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.563713584135 0.00000000 0.00000000
C 2 1 0 2.730639300061 124.72839016 0.00000000
C 3 2 1 2.589120542931 124.38642381 179.99139360
C 4 3 2 2.719517388592 123.90823427 180.01036268
C 5 4 3 2.595979624513 126.94897564 179.94222742
C 6 5 4 2.734889792775 126.75004851 0.00000000
C 7 6 5 2.563514137723 123.97389601 180.11171589
H 1 2 3 2.078768096120 121.64671618 180.00151414
H 1 2 3 2.083450221829 121.13808848 0.00000000
H 2 1 3 2.089097551771 118.95406019 179.99289570
H 3 2 1 2.089681612492 117.00803413 0.00000000
H 4 3 2 2.086620238876 117.76947785 0.00000000
H 5 4 3 2.086356603971 115.73250257 359.95309959
H 6 5 4 2.086049698164 117.49247153 180.01893082
H 7 6 5 2.085834479738 117.67454321 0.09345965
H 8 7 6 2.078966045307 121.64808966 179.96629263
H 8 7 6 2.083802155380 121.15457967 0.00000000
---------------------
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
---------------------------------
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
---------------------------------
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
----------------------------------
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
---------------------------------
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
************************************************************
* 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 ... 18
Number of basis functions ... 906
Number of shells ... 270
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 ... 3978
# of shells in Aux-J ... 930
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 3978
# of shells in Aux-JK ... 930
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 3978
# of shells in Aux-C ... 930
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270
=> 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 ... 36585
Shell pairs after pre-screening ... 26966
Total number of primitive shell pairs ... 91447
Primitive shell pairs kept ... 49792
la=0 lb=0: 2752 shell pairs
la=1 lb=0: 6562 shell pairs
la=1 lb=1: 3810 shell pairs
la=2 lb=0: 3258 shell pairs
la=2 lb=1: 3752 shell pairs
la=2 lb=2: 946 shell pairs
la=3 lb=0: 1570 shell pairs
la=3 lb=1: 1742 shell pairs
la=3 lb=2: 857 shell pairs
la=3 lb=3: 209 shell pairs
la=4 lb=0: 494 shell pairs
la=4 lb=1: 570 shell pairs
la=4 lb=2: 286 shell pairs
la=4 lb=3: 132 shell pairs
la=4 lb=4: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 906 fit in memory
:Max Core in MB = 4096.00
MB in use = 41.83
MB left = 4054.17
MB needed = 12.54
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558387573460 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.025e-05
Time for diagonalization ... 0.096 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.044 sec
Total time needed ... 0.144 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 ... 84828
Total number of batches ... 1336
Average number of points per batch ... 63
Average number of grid points per atom ... 4713
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 2.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 74.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 3978
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 58
Basis Dimension Dim .... 906
Nuclear Repulsion ENuc .... 299.5583875735 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 ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 57.998641836
EX = -43.727810412
EC = -1.855751838
EX+EC = -45.583562251
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.5 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.1 sec
Maximum memory used throughout the entire GUESS-calculation: 70.5 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 -310.7987914907133700 0.00e+00 8.88e-04 1.94e-02 1.52e-01 0.700 2.3
Warning: op=0 Small HOMO/LUMO gap ( 0.089) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.8902296624597739 -9.14e-02 6.77e-04 1.10e-02 7.80e-02 0.700 2.4
***Turning on AO-DIIS***
3 -310.9275356140535678 -3.73e-02 3.90e-04 1.00e-02 2.73e-02 0.700 2.1
4 -310.9484387606913742 -2.09e-02 8.59e-04 2.83e-02 1.42e-02 0.000 2.1
5 -310.9940239782989693 -4.56e-02 9.89e-05 1.75e-03 5.35e-03 0.000 2.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -310.9943636793615269 -3.40e-04 4.31e-05 9.35e-04 1.87e-03 2.5
*** Restarting incremental Fock matrix formation ***
7 -310.9943933096254796 -2.96e-05 4.14e-05 7.13e-04 3.07e-04 2.4
8 -310.9943857486994148 7.56e-06 1.52e-05 4.98e-04 8.87e-04 2.0
9 -310.9943981334796490 -1.24e-05 1.15e-05 2.39e-04 1.66e-04 2.0
10 -310.9943972227824815 9.11e-07 4.20e-06 1.19e-04 2.17e-04 1.8
11 -310.9943986494336059 -1.43e-06 3.79e-06 7.71e-05 3.92e-05 1.8
12 -310.9943986222722287 2.72e-08 1.68e-06 5.12e-05 7.69e-05 1.8
13 -310.9943987154562137 -9.32e-08 1.81e-06 4.54e-05 2.91e-05 1.7
14 -310.9943986356672667 7.98e-08 1.07e-06 3.14e-05 3.93e-05 1.7
15 -310.9943987603451205 -1.25e-07 6.18e-07 1.25e-05 3.24e-06 1.7
16 -310.9943987835927146 -2.32e-08 7.06e-07 1.86e-05 4.37e-06 1.6
17 -310.9943986874222901 9.62e-08 1.35e-06 3.86e-05 1.19e-06 1.5
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.99439870022218 Eh -8462.58782 eV
Components:
Nuclear Repulsion : 299.55838757346032 Eh 8151.39813 eV
Electronic Energy : -610.55278627368261 Eh -16613.98595 eV
One Electron Energy: -1010.00030503858034 Eh -27483.50553 eV
Two Electron Energy: 399.44751876489778 Eh 10869.51958 eV
Virial components:
Potential Energy : -620.19547472199315 Eh -16876.37685 eV
Kinetic Energy : 309.20107602177092 Eh 8413.78903 eV
Virial Ratio : 2.00579985911280
DFT components:
N(Alpha) : 29.000032608635 electrons
N(Beta) : 29.000032608635 electrons
N(Total) : 58.000065217269 electrons
E(X) : -45.217299879813 Eh
E(C) : -1.865731643016 Eh
E(XC) : -47.083031522829 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.6170e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8626e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3463e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8739e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1948e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.8698e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.003095 -272.1981
1 2.0000 -10.002885 -272.1923
2 2.0000 -10.002626 -272.1853
3 2.0000 -10.002553 -272.1833
4 2.0000 -10.002348 -272.1777
5 2.0000 -10.001471 -272.1539
6 2.0000 -9.995675 -271.9961
7 2.0000 -9.995169 -271.9824
8 2.0000 -0.768575 -20.9140
9 2.0000 -0.743227 -20.2242
10 2.0000 -0.704998 -19.1840
11 2.0000 -0.659078 -17.9344
12 2.0000 -0.583215 -15.8701
13 2.0000 -0.543098 -14.7784
14 2.0000 -0.514007 -13.9869
15 2.0000 -0.490740 -13.3537
16 2.0000 -0.446289 -12.1441
17 2.0000 -0.429645 -11.6912
18 2.0000 -0.405383 -11.0310
19 2.0000 -0.384473 -10.4620
20 2.0000 -0.361171 -9.8280
21 2.0000 -0.349771 -9.5178
22 2.0000 -0.339875 -9.2485
23 2.0000 -0.322161 -8.7665
24 2.0000 -0.319467 -8.6931
25 2.0000 -0.304842 -8.2952
26 2.0000 -0.289425 -7.8757
27 2.0000 -0.243320 -6.6211
28 2.0000 -0.186168 -5.0659
29 0.0000 -0.094032 -2.5588
30 0.0000 -0.035559 -0.9676
31 0.0000 -0.001880 -0.0512
32 0.0000 0.006824 0.1857
33 0.0000 0.008832 0.2403
34 0.0000 0.011069 0.3012
35 0.0000 0.023672 0.6442
36 0.0000 0.025211 0.6860
37 0.0000 0.042935 1.1683
38 0.0000 0.049639 1.3507
39 0.0000 0.051016 1.3882
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.256385
1 C : -0.046713
2 C : -0.089701
3 C : -0.074982
4 C : -0.072320
5 C : -0.089229
6 C : -0.058356
7 C : -0.249333
8 H : 0.118506
9 H : 0.102203
10 H : 0.091203
11 H : 0.079704
12 H : 0.061116
13 H : 0.088909
14 H : 0.091667
15 H : 0.086791
16 H : 0.112547
17 H : 0.104374
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.251339 s : 3.251339
pz : 1.008351 p : 2.937924
px : 0.965504
py : 0.964069
dz2 : 0.016970 d : 0.061209
dxz : 0.018400
dyz : 0.003480
dx2y2 : 0.010044
dxy : 0.012316
f0 : 0.000681 f : 0.005462
f+1 : 0.001169
f-1 : 0.000118
f+2 : 0.000945
f-2 : 0.000610
f+3 : 0.000922
f-3 : 0.001016
g0 : 0.000092 g : 0.000451
g+1 : 0.000070
g-1 : 0.000012
g+2 : 0.000042
g-2 : 0.000011
g+3 : 0.000068
g-3 : 0.000076
g+4 : 0.000041
g-4 : 0.000041
1 C s : 3.176880 s : 3.176880
pz : 0.967257 p : 2.776551
px : 0.876427
py : 0.932868
dz2 : 0.019936 d : 0.084424
dxz : 0.016896
dyz : 0.005781
dx2y2 : 0.015499
dxy : 0.026311
f0 : 0.000848 f : 0.008259
f+1 : 0.002265
f-1 : 0.000212
f+2 : 0.001326
f-2 : 0.000913
f+3 : 0.001319
f-3 : 0.001376
g0 : 0.000110 g : 0.000598
g+1 : 0.000087
g-1 : 0.000017
g+2 : 0.000060
g-2 : 0.000018
g+3 : 0.000099
g-3 : 0.000105
g+4 : 0.000053
g-4 : 0.000049
2 C s : 3.216258 s : 3.216258
pz : 0.958416 p : 2.779602
px : 0.888022
py : 0.933163
dz2 : 0.019968 d : 0.085239
dxz : 0.016830
dyz : 0.005583
dx2y2 : 0.016543
dxy : 0.026315
f0 : 0.000831 f : 0.008031
f+1 : 0.002116
f-1 : 0.000206
f+2 : 0.001307
f-2 : 0.000845
f+3 : 0.001350
f-3 : 0.001377
g0 : 0.000106 g : 0.000571
g+1 : 0.000084
g-1 : 0.000016
g+2 : 0.000056
g-2 : 0.000017
g+3 : 0.000095
g-3 : 0.000099
g+4 : 0.000050
g-4 : 0.000046
3 C s : 3.228858 s : 3.228858
pz : 0.947607 p : 2.750862
px : 0.867278
py : 0.935977
dz2 : 0.019147 d : 0.086527
dxz : 0.017350
dyz : 0.005637
dx2y2 : 0.017826
dxy : 0.026567
f0 : 0.000834 f : 0.008159
f+1 : 0.002156
f-1 : 0.000212
f+2 : 0.001340
f-2 : 0.000898
f+3 : 0.001341
f-3 : 0.001379
g0 : 0.000106 g : 0.000576
g+1 : 0.000084
g-1 : 0.000017
g+2 : 0.000057
g-2 : 0.000018
g+3 : 0.000096
g-3 : 0.000101
g+4 : 0.000051
g-4 : 0.000046
4 C s : 3.218372 s : 3.218372
pz : 0.985276 p : 2.759958
px : 0.836253
py : 0.938429
dz2 : 0.023498 d : 0.085241
dxz : 0.016358
dyz : 0.005468
dx2y2 : 0.014404
dxy : 0.025513
f0 : 0.000908 f : 0.008174
f+1 : 0.001980
f-1 : 0.000195
f+2 : 0.001404
f-2 : 0.000896
f+3 : 0.001375
f-3 : 0.001416
g0 : 0.000106 g : 0.000574
g+1 : 0.000087
g-1 : 0.000016
g+2 : 0.000056
g-2 : 0.000019
g+3 : 0.000093
g-3 : 0.000096
g+4 : 0.000053
g-4 : 0.000048
5 C s : 3.225715 s : 3.225715
pz : 0.899119 p : 2.770683
px : 0.923558
py : 0.948006
dz2 : 0.012354 d : 0.084257
dxz : 0.027766
dyz : 0.017187
dx2y2 : 0.010234
dxy : 0.016715
f0 : 0.001343 f : 0.008009
f+1 : 0.001969
f-1 : 0.000913
f+2 : 0.001141
f-2 : 0.000737
f+3 : 0.000896
f-3 : 0.001011
g0 : 0.000116 g : 0.000565
g+1 : 0.000112
g-1 : 0.000050
g+2 : 0.000056
g-2 : 0.000031
g+3 : 0.000053
g-3 : 0.000062
g+4 : 0.000043
g-4 : 0.000041
6 C s : 3.202637 s : 3.202637
pz : 0.928982 p : 2.763646
px : 0.899139
py : 0.935526
dz2 : 0.011130 d : 0.083256
dxz : 0.026177
dyz : 0.017774
dx2y2 : 0.011042
dxy : 0.017133
f0 : 0.001396 f : 0.008222
f+1 : 0.002074
f-1 : 0.000953
f+2 : 0.001178
f-2 : 0.000703
f+3 : 0.000886
f-3 : 0.001032
g0 : 0.000118 g : 0.000595
g+1 : 0.000115
g-1 : 0.000051
g+2 : 0.000062
g-2 : 0.000036
g+3 : 0.000051
g-3 : 0.000059
g+4 : 0.000054
g-4 : 0.000049
7 C s : 3.248154 s : 3.248154
pz : 1.037745 p : 2.934991
px : 0.939555
py : 0.957691
dz2 : 0.016154 d : 0.060279
dxz : 0.020447
dyz : 0.003565
dx2y2 : 0.008320
dxy : 0.011793
f0 : 0.000749 f : 0.005456
f+1 : 0.001019
f-1 : 0.000119
f+2 : 0.001046
f-2 : 0.000568
f+3 : 0.000926
f-3 : 0.001030
g0 : 0.000080 g : 0.000452
g+1 : 0.000079
g-1 : 0.000009
g+2 : 0.000048
g-2 : 0.000016
g+3 : 0.000057
g-3 : 0.000063
g+4 : 0.000052
g-4 : 0.000048
8 H s : 0.832042 s : 0.832042
pz : 0.011429 p : 0.044867
px : 0.015217
py : 0.018220
dz2 : 0.000857 d : 0.004498
dxz : 0.001161
dyz : 0.000391
dx2y2 : 0.001057
dxy : 0.001033
f0 : 0.000015 f : 0.000087
f+1 : 0.000001
f-1 : 0.000000
f+2 : 0.000032
f-2 : 0.000016
f+3 : 0.000008
f-3 : 0.000014
9 H s : 0.847368 s : 0.847368
pz : 0.017047 p : 0.045751
px : 0.011295
py : 0.017409
dz2 : 0.001671 d : 0.004591
dxz : 0.001463
dyz : 0.001291
dx2y2 : 0.000090
dxy : 0.000076
f0 : 0.000078 f : 0.000087
f+1 : 0.000004
f-1 : 0.000004
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
10 H s : 0.856924 s : 0.856924
pz : 0.019349 p : 0.046507
px : 0.010604
py : 0.016555
dz2 : 0.002072 d : 0.005286
dxz : 0.001618
dyz : 0.001341
dx2y2 : 0.000135
dxy : 0.000120
f0 : 0.000079 f : 0.000080
f+1 : -0.000003
f-1 : 0.000003
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
11 H s : 0.867292 s : 0.867292
pz : 0.019751 p : 0.047415
px : 0.010806
py : 0.016859
dz2 : 0.002183 d : 0.005506
dxz : 0.001669
dyz : 0.001385
dx2y2 : 0.000140
dxy : 0.000128
f0 : 0.000080 f : 0.000082
f+1 : -0.000003
f-1 : 0.000004
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
12 H s : 0.883693 s : 0.883693
pz : 0.019734 p : 0.049555
px : 0.012623
py : 0.017198
dz2 : 0.002235 d : 0.005553
dxz : 0.001661
dyz : 0.001371
dx2y2 : 0.000164
dxy : 0.000121
f0 : 0.000081 f : 0.000083
f+1 : -0.000004
f-1 : 0.000005
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.856559 s : 0.856559
pz : 0.020231 p : 0.049104
px : 0.011434
py : 0.017439
dz2 : 0.002104 d : 0.005346
dxz : 0.001593
dyz : 0.001371
dx2y2 : 0.000147
dxy : 0.000131
f0 : 0.000079 f : 0.000083
f+1 : -0.000001
f-1 : 0.000003
f+2 : -0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.853926 s : 0.853926
pz : 0.014727 p : 0.048955
px : 0.016119
py : 0.018109
dz2 : 0.001315 d : 0.005370
dxz : 0.001536
dyz : 0.000681
dx2y2 : 0.000927
dxy : 0.000910
f0 : 0.000007 f : 0.000083
f+1 : 0.000015
f-1 : 0.000002
f+2 : 0.000029
f-2 : 0.000017
f+3 : 0.000003
f-3 : 0.000008
15 H s : 0.859173 s : 0.859173
pz : 0.014325 p : 0.048581
px : 0.016885
py : 0.017371
dz2 : 0.001393 d : 0.005374
dxz : 0.001561
dyz : 0.000700
dx2y2 : 0.000888
dxy : 0.000832
f0 : 0.000004 f : 0.000081
f+1 : 0.000021
f-1 : 0.000003
f+2 : 0.000027
f-2 : 0.000017
f+3 : 0.000003
f-3 : 0.000007
16 H s : 0.837705 s : 0.837705
pz : 0.015542 p : 0.045151
px : 0.011821
py : 0.017788
dz2 : 0.001633 d : 0.004510
dxz : 0.001403
dyz : 0.001225
dx2y2 : 0.000130
dxy : 0.000120
f0 : 0.000065 f : 0.000087
f+1 : 0.000019
f-1 : 0.000002
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.845194 s : 0.845194
pz : 0.013211 p : 0.045739
px : 0.014931
py : 0.017596
dz2 : 0.001023 d : 0.004607
dxz : 0.001184
dyz : 0.000514
dx2y2 : 0.000960
dxy : 0.000926
f0 : 0.000008 f : 0.000087
f+1 : 0.000014
f-1 : 0.000002
f+2 : 0.000030
f-2 : 0.000018
f+3 : 0.000005
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.240134
1 C : 0.031699
2 C : 0.070239
3 C : 0.066647
4 C : 0.064354
5 C : 0.066920
6 C : 0.034102
7 C : 0.242908
8 H : -0.100082
9 H : -0.097327
10 H : -0.070604
11 H : -0.066715
12 H : -0.073031
13 H : -0.067292
14 H : -0.069405
15 H : -0.076750
16 H : -0.099659
17 H : -0.096135
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.576800 s : 2.576800
pz : 0.986142 p : 2.781218
px : 1.003789
py : 0.791287
dz2 : 0.111047 d : 0.362891
dxz : 0.125750
dyz : 0.014581
dx2y2 : 0.061080
dxy : 0.050434
f0 : 0.006562 f : 0.036668
f+1 : 0.009848
f-1 : 0.001006
f+2 : 0.006420
f-2 : 0.004166
f+3 : 0.004154
f-3 : 0.004513
g0 : 0.000445 g : 0.002290
g+1 : 0.000155
g-1 : 0.000061
g+2 : 0.000293
g-2 : 0.000091
g+3 : 0.000313
g-3 : 0.000326
g+4 : 0.000292
g-4 : 0.000313
1 C s : 2.565605 s : 2.565605
pz : 0.975462 p : 2.776515
px : 1.008759
py : 0.792295
dz2 : 0.163929 d : 0.569056
dxz : 0.157373
dyz : 0.027460
dx2y2 : 0.106358
dxy : 0.113936
f0 : 0.007491 f : 0.054201
f+1 : 0.017079
f-1 : 0.001621
f+2 : 0.008018
f-2 : 0.007175
f+3 : 0.006524
f-3 : 0.006294
g0 : 0.000513 g : 0.002923
g+1 : 0.000221
g-1 : 0.000063
g+2 : 0.000402
g-2 : 0.000129
g+3 : 0.000412
g-3 : 0.000379
g+4 : 0.000435
g-4 : 0.000369
2 C s : 2.559242 s : 2.559242
pz : 0.971035 p : 2.757471
px : 1.000380
py : 0.786056
dz2 : 0.161693 d : 0.555902
dxz : 0.153161
dyz : 0.027518
dx2y2 : 0.104009
dxy : 0.109521
f0 : 0.007512 f : 0.054259
f+1 : 0.017265
f-1 : 0.001652
f+2 : 0.007760
f-2 : 0.006802
f+3 : 0.006751
f-3 : 0.006517
g0 : 0.000515 g : 0.002887
g+1 : 0.000223
g-1 : 0.000073
g+2 : 0.000396
g-2 : 0.000125
g+3 : 0.000400
g-3 : 0.000370
g+4 : 0.000424
g-4 : 0.000362
3 C s : 2.555102 s : 2.555102
pz : 0.974323 p : 2.764627
px : 1.001206
py : 0.789098
dz2 : 0.161945 d : 0.555839
dxz : 0.153843
dyz : 0.028360
dx2y2 : 0.103125
dxy : 0.108567
f0 : 0.007631 f : 0.054879
f+1 : 0.017330
f-1 : 0.001702
f+2 : 0.007909
f-2 : 0.007166
f+3 : 0.006685
f-3 : 0.006454
g0 : 0.000526 g : 0.002906
g+1 : 0.000221
g-1 : 0.000078
g+2 : 0.000393
g-2 : 0.000128
g+3 : 0.000404
g-3 : 0.000371
g+4 : 0.000425
g-4 : 0.000360
4 C s : 2.557552 s : 2.557552
pz : 0.971434 p : 2.766275
px : 1.002620
py : 0.792222
dz2 : 0.155953 d : 0.555319
dxz : 0.150435
dyz : 0.027232
dx2y2 : 0.107889
dxy : 0.113810
f0 : 0.007857 f : 0.053575
f+1 : 0.015750
f-1 : 0.001709
f+2 : 0.008124
f-2 : 0.006923
f+3 : 0.006687
f-3 : 0.006525
g0 : 0.000506 g : 0.002925
g+1 : 0.000212
g-1 : 0.000062
g+2 : 0.000397
g-2 : 0.000133
g+3 : 0.000422
g-3 : 0.000378
g+4 : 0.000439
g-4 : 0.000375
5 C s : 2.559823 s : 2.559823
pz : 0.976115 p : 2.766321
px : 0.998227
py : 0.791979
dz2 : 0.132363 d : 0.551083
dxz : 0.209217
dyz : 0.076303
dx2y2 : 0.065656
dxy : 0.067544
f0 : 0.009007 f : 0.052965
f+1 : 0.016448
f-1 : 0.006288
f+2 : 0.007771
f-2 : 0.004723
f+3 : 0.004166
f-3 : 0.004562
g0 : 0.000499 g : 0.002887
g+1 : 0.000370
g-1 : 0.000221
g+2 : 0.000395
g-2 : 0.000203
g+3 : 0.000288
g-3 : 0.000337
g+4 : 0.000283
g-4 : 0.000292
6 C s : 2.563491 s : 2.563491
pz : 0.977019 p : 2.779106
px : 1.009384
py : 0.792703
dz2 : 0.135577 d : 0.565980
dxz : 0.214588
dyz : 0.077807
dx2y2 : 0.068773
dxy : 0.069235
f0 : 0.009629 f : 0.054413
f+1 : 0.016411
f-1 : 0.006739
f+2 : 0.007986
f-2 : 0.004605
f+3 : 0.004292
f-3 : 0.004750
g0 : 0.000502 g : 0.002909
g+1 : 0.000349
g-1 : 0.000229
g+2 : 0.000384
g-2 : 0.000207
g+3 : 0.000283
g-3 : 0.000332
g+4 : 0.000314
g-4 : 0.000310
7 C s : 2.576463 s : 2.576463
pz : 0.989403 p : 2.776718
px : 0.998892
py : 0.788423
dz2 : 0.093984 d : 0.364823
dxz : 0.142702
dyz : 0.014562
dx2y2 : 0.061319
dxy : 0.052257
f0 : 0.006283 f : 0.036795
f+1 : 0.009589
f-1 : 0.001387
f+2 : 0.006930
f-2 : 0.003740
f+3 : 0.004194
f-3 : 0.004673
g0 : 0.000396 g : 0.002294
g+1 : 0.000185
g-1 : 0.000033
g+2 : 0.000307
g-2 : 0.000119
g+3 : 0.000313
g-3 : 0.000326
g+4 : 0.000306
g-4 : 0.000310
8 H s : 0.793713 s : 0.793713
pz : 0.077740 p : 0.242976
px : 0.093576
py : 0.071659
dz2 : 0.013523 d : 0.061752
dxz : 0.015501
dyz : 0.005994
dx2y2 : 0.013169
dxy : 0.013565
f0 : 0.000138 f : 0.001641
f+1 : 0.000432
f-1 : 0.000049
f+2 : 0.000280
f-2 : 0.000263
f+3 : 0.000247
f-3 : 0.000231
9 H s : 0.791461 s : 0.791461
pz : 0.121319 p : 0.242419
px : 0.055281
py : 0.065819
dz2 : 0.020814 d : 0.061819
dxz : 0.021450
dyz : 0.018523
dx2y2 : 0.000462
dxy : 0.000570
f0 : 0.000516 f : 0.001629
f+1 : 0.000546
f-1 : 0.000493
f+2 : 0.000028
f-2 : 0.000044
f+3 : 0.000000
f-3 : 0.000001
10 H s : 0.774145 s : 0.774145
pz : 0.121859 p : 0.231761
px : 0.050938
py : 0.058964
dz2 : 0.022078 d : 0.063037
dxz : 0.021706
dyz : 0.018174
dx2y2 : 0.000514
dxy : 0.000565
f0 : 0.000546 f : 0.001661
f+1 : 0.000569
f-1 : 0.000490
f+2 : 0.000022
f-2 : 0.000033
f+3 : 0.000001
f-3 : 0.000000
11 H s : 0.770044 s : 0.770044
pz : 0.122210 p : 0.231599
px : 0.049724
py : 0.059665
dz2 : 0.022209 d : 0.063397
dxz : 0.021745
dyz : 0.018484
dx2y2 : 0.000462
dxy : 0.000496
f0 : 0.000545 f : 0.001675
f+1 : 0.000573
f-1 : 0.000503
f+2 : 0.000022
f-2 : 0.000030
f+3 : 0.000001
f-3 : 0.000000
12 H s : 0.766471 s : 0.766471
pz : 0.123451 p : 0.241088
px : 0.056709
py : 0.060927
dz2 : 0.022194 d : 0.063790
dxz : 0.021947
dyz : 0.018616
dx2y2 : 0.000553
dxy : 0.000481
f0 : 0.000542 f : 0.001683
f+1 : 0.000581
f-1 : 0.000509
f+2 : 0.000021
f-2 : 0.000028
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.767981 s : 0.767981
pz : 0.120738 p : 0.233832
px : 0.051159
py : 0.061934
dz2 : 0.022276 d : 0.063790
dxz : 0.021704
dyz : 0.018592
dx2y2 : 0.000591
dxy : 0.000627
f0 : 0.000552 f : 0.001690
f+1 : 0.000569
f-1 : 0.000505
f+2 : 0.000027
f-2 : 0.000035
f+3 : 0.000001
f-3 : 0.000001
14 H s : 0.769708 s : 0.769708
pz : 0.078899 p : 0.234186
px : 0.088665
py : 0.066622
dz2 : 0.016192 d : 0.063817
dxz : 0.016257
dyz : 0.008098
dx2y2 : 0.011618
dxy : 0.011652
f0 : 0.000196 f : 0.001694
f+1 : 0.000457
f-1 : 0.000081
f+2 : 0.000309
f-2 : 0.000310
f+3 : 0.000178
f-3 : 0.000163
15 H s : 0.771276 s : 0.771276
pz : 0.082128 p : 0.240451
px : 0.094375
py : 0.063948
dz2 : 0.016830 d : 0.063352
dxz : 0.016012
dyz : 0.008439
dx2y2 : 0.011170
dxy : 0.010901
f0 : 0.000218 f : 0.001671
f+1 : 0.000447
f-1 : 0.000090
f+2 : 0.000304
f-2 : 0.000304
f+3 : 0.000160
f-3 : 0.000148
16 H s : 0.793779 s : 0.793779
pz : 0.118282 p : 0.242558
px : 0.056918
py : 0.067358
dz2 : 0.020688 d : 0.061683
dxz : 0.020784
dyz : 0.017883
dx2y2 : 0.001092
dxy : 0.001237
f0 : 0.000517 f : 0.001639
f+1 : 0.000514
f-1 : 0.000452
f+2 : 0.000066
f-2 : 0.000087
f+3 : 0.000001
f-3 : 0.000003
17 H s : 0.790817 s : 0.790817
pz : 0.085132 p : 0.241925
px : 0.088000
py : 0.068794
dz2 : 0.015547 d : 0.061766
dxz : 0.015075
dyz : 0.007677
dx2y2 : 0.011726
dxy : 0.011742
f0 : 0.000186 f : 0.001627
f+1 : 0.000418
f-1 : 0.000065
f+2 : 0.000297
f-2 : 0.000294
f+3 : 0.000191
f-3 : 0.000175
*****************************
* 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 6.2564 6.0000 -0.2564 3.8836 3.8836 0.0000
1 C 6.0467 6.0000 -0.0467 3.8335 3.8335 0.0000
2 C 6.0897 6.0000 -0.0897 3.8583 3.8583 0.0000
3 C 6.0750 6.0000 -0.0750 3.8377 3.8377 0.0000
4 C 6.0723 6.0000 -0.0723 3.8105 3.8105 0.0000
5 C 6.0892 6.0000 -0.0892 3.8249 3.8249 0.0000
6 C 6.0584 6.0000 -0.0584 3.8340 3.8340 0.0000
7 C 6.2493 6.0000 -0.2493 3.8756 3.8756 -0.0000
8 H 0.8815 1.0000 0.1185 1.0283 1.0283 0.0000
9 H 0.8978 1.0000 0.1022 1.0383 1.0383 0.0000
10 H 0.9088 1.0000 0.0912 1.0290 1.0290 0.0000
11 H 0.9203 1.0000 0.0797 1.0395 1.0395 0.0000
12 H 0.9389 1.0000 0.0611 1.0500 1.0500 -0.0000
13 H 0.9111 1.0000 0.0889 1.0389 1.0389 0.0000
14 H 0.9083 1.0000 0.0917 1.0354 1.0354 -0.0000
15 H 0.9132 1.0000 0.0868 1.0191 1.0191 0.0000
16 H 0.8875 1.0000 0.1125 1.0337 1.0337 0.0000
17 H 0.8956 1.0000 0.1044 1.0350 1.0350 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.6724 B( 0-C , 8-H ) : 1.0024 B( 0-C , 9-H ) : 1.0128
B( 1-C , 2-C ) : 1.1153 B( 1-C , 10-H ) : 1.0163 B( 2-C , 3-C ) : 1.5410
B( 2-C , 11-H ) : 1.0251 B( 3-C , 4-C ) : 1.1223 B( 3-C , 12-H ) : 1.0317
B( 4-C , 5-C ) : 1.5269 B( 4-C , 13-H ) : 1.0389 B( 5-C , 6-C ) : 1.1020
B( 5-C , 14-H ) : 1.0344 B( 6-C , 7-C ) : 1.6758 B( 6-C , 15-H ) : 1.0249
B( 7-C , 16-H ) : 1.0087 B( 7-C , 17-H ) : 1.0079
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 35 sec
Total time .... 35.796 sec
Sum of individual times .... 34.572 sec ( 96.6%)
SCF preparation .... 0.466 sec ( 1.3%)
Fock matrix formation .... 29.430 sec ( 82.2%)
Startup .... 0.085 sec ( 0.3% of F)
Split-RI-J .... 19.345 sec ( 65.7% of F)
XC integration .... 10.875 sec ( 37.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.033 sec ( 9.5% of XC)
Density eval. .... 3.943 sec ( 36.3% of XC)
XC-Functional eval. .... 0.103 sec ( 0.9% of XC)
XC-Potential eval. .... 5.483 sec ( 50.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.362 sec ( 1.0%)
Total Energy calculation .... 0.150 sec ( 0.4%)
Population analysis .... 0.143 sec ( 0.4%)
Orbital Transformation .... 0.519 sec ( 1.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.803 sec ( 5.0%)
SOSCF solution .... 1.699 sec ( 4.7%)
Finished LeanSCF after 35.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 87.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 906
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 ( 18 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0298, 0.0153, 0.4509)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.2 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 8.3 sec)
DFT XC-terms ... done ( 13.7 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 29 NV= 877
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.1 sec)
Recalculating density on grid ... done ( 0.4 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 2.6 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 25.7 sec)
Property integrals calculated in 25.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 192.2 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.994398700222
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 906
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 ... -0.029806 0.015274 0.450914
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 54 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 ... 906
Dimension of the CPSCF-problem ... 25433
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 = 2.2259e-01 ( 0.7 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.1122e-03 ( 0.7 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.6132e-05 ( 0.7 sec 3/ 3 done)
CP-SCF equations solved in 2.2 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 112.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 906
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 ... -0.029806 0.015274 0.450914
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 ( 18 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 : -310.9943987002221775 Eh
Basis : AO
X Y Z
Electronic contribution: -0.283484849 0.147125900 0.729416267
Nuclear contribution : 0.290752590 -0.148998353 -0.734378835
-----------------------------------------
Total Dipole Moment : 0.007267741 -0.001872453 -0.004962568
-----------------------------------------
Magnitude (a.u.) : 0.008997400
Magnitude (Debye) : 0.022869574
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.302266 0.021754 0.020293
Rotational constants in MHz : 9061.712767 652.164868 608.380346
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.006262 -0.006444 -0.000457
x,y,z [Debye]: -0.015917 -0.016380 -0.001161
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.9 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.232 -9.708 5.926
-9.462 227.530 2.164
6.129 2.053 257.462
Paramagnetic contribution to the shielding tensor (ppm):
-219.466 39.917 32.152
39.831 -86.364 -30.305
34.644 -30.896 -273.782
Total shielding tensor (ppm):
46.767 30.209 38.078
30.370 141.166 -28.142
40.773 -28.843 -16.320
Diagonalized sT*s matrix:
sDSO 255.622 270.684 224.918 iso= 250.408
sPSO -298.613 -207.893 -73.106 iso= -193.204
--------------- --------------- ---------------
Total -42.991 62.791 151.812 iso= 57.204
Orientation:
X -0.3880674 -0.8905159 -0.2374557
Y 0.1957530 0.1721264 -0.9654291
Z 0.9006023 -0.4211342 0.1075245
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.903 -7.453 0.349
-7.209 240.933 1.724
1.368 1.599 254.915
Paramagnetic contribution to the shielding tensor (ppm):
-230.090 35.482 22.895
34.878 -109.246 -30.444
17.803 -29.331 -319.379
Total shielding tensor (ppm):
38.813 28.029 23.243
27.668 131.686 -28.720
19.171 -27.732 -64.465
Diagonalized sT*s matrix:
sDSO 270.277 255.552 238.921 iso= 254.917
sPSO -232.279 -329.242 -97.193 iso= -219.572
--------------- --------------- ---------------
Total 37.998 -73.691 141.728 iso= 35.345
Orientation:
X 0.9568701 -0.1648171 -0.2392381
Y -0.2155245 0.1494623 -0.9649923
Z 0.1948043 0.9749340 0.1074939
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.577 -7.146 0.246
-7.134 242.560 1.438
-0.133 1.362 253.963
Paramagnetic contribution to the shielding tensor (ppm):
-232.716 31.834 18.522
31.360 -122.901 -24.782
14.954 -23.722 -293.103
Total shielding tensor (ppm):
36.861 24.688 18.768
24.227 119.659 -23.344
14.821 -22.360 -39.140
Diagonalized sT*s matrix:
sDSO 271.138 254.315 240.648 iso= 255.367
sPSO -237.394 -298.933 -112.393 iso= -216.240
--------------- --------------- ---------------
Total 33.744 -44.618 128.255 iso= 39.127
Orientation:
X 0.9688691 -0.0667484 -0.2384059
Y -0.2287369 0.1270893 -0.9651568
Z 0.0947215 0.9896428 0.1078651
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.935 -5.561 1.243
-5.551 248.466 0.309
0.690 0.510 252.233
Paramagnetic contribution to the shielding tensor (ppm):
-231.752 34.443 13.983
34.588 -110.356 -25.030
16.121 -25.655 -292.225
Total shielding tensor (ppm):
38.183 28.882 15.226
29.037 138.110 -24.721
16.811 -25.146 -39.992
Diagonalized sT*s matrix:
sDSO 269.723 253.873 247.038 iso= 256.878
sPSO -233.720 -301.628 -98.986 iso= -211.444
--------------- --------------- ---------------
Total 36.004 -47.756 148.052 iso= 45.433
Orientation:
X 0.9242385 -0.2980722 -0.2386130
Y -0.1917312 0.1781173 -0.9651494
Z 0.3301853 0.9377778 0.1074732
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.587 -7.883 0.638
-7.564 239.432 1.735
3.910 0.624 253.795
Paramagnetic contribution to the shielding tensor (ppm):
-219.540 29.713 1.131
29.716 -109.954 -22.822
0.720 -22.424 -302.755
Total shielding tensor (ppm):
50.047 21.829 1.769
22.152 129.479 -21.088
4.630 -21.800 -48.960
Diagonalized sT*s matrix:
sDSO 271.058 254.360 237.396 iso= 254.271
sPSO -230.069 -302.092 -100.088 iso= -210.749
--------------- --------------- ---------------
Total 40.989 -47.732 137.308 iso= 43.522
Orientation:
X 0.9365654 -0.2560950 -0.2392917
Y -0.2003539 0.1690030 -0.9650369
Z 0.2875822 0.9517633 0.1069728
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.573 -6.481 9.993
-6.849 233.104 0.899
8.004 1.220 261.705
Paramagnetic contribution to the shielding tensor (ppm):
-247.333 40.737 31.546
41.035 -109.695 -27.344
32.448 -27.410 -272.645
Total shielding tensor (ppm):
15.240 34.256 41.539
34.186 123.409 -26.445
40.452 -26.189 -10.941
Diagonalized sT*s matrix:
sDSO 271.364 254.657 231.361 iso= 252.461
sPSO -228.220 -304.910 -96.543 iso= -209.891
--------------- --------------- ---------------
Total 43.144 -50.253 134.818 iso= 42.570
Orientation:
X 0.8097416 -0.5355933 0.2397047
Y -0.1379809 0.2232534 0.9649452
Z 0.5703330 0.8144310 -0.1068759
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.685 -4.607 8.779
-4.766 241.570 0.053
7.602 0.503 260.494
Paramagnetic contribution to the shielding tensor (ppm):
-243.401 44.146 32.981
44.305 -95.883 -32.730
34.489 -33.292 -302.500
Total shielding tensor (ppm):
19.284 39.538 41.760
39.538 145.687 -32.677
42.091 -32.789 -42.007
Diagonalized sT*s matrix:
sDSO 269.889 254.506 240.354 iso= 254.916
sPSO -232.525 -328.080 -81.180 iso= -213.928
--------------- --------------- ---------------
Total 37.364 -73.574 159.174 iso= 40.988
Orientation:
X 0.8436009 -0.4801036 0.2404955
Y -0.1534211 0.2137003 0.9647767
Z 0.5145867 0.8507836 -0.1066197
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.552 -9.629 5.800
-9.821 227.352 2.190
6.023 2.231 257.763
Paramagnetic contribution to the shielding tensor (ppm):
-205.101 34.590 17.443
34.523 -85.332 -28.187
16.020 -27.917 -289.112
Total shielding tensor (ppm):
61.451 24.961 23.244
24.703 142.020 -25.997
22.043 -25.686 -31.349
Diagonalized sT*s matrix:
sDSO 256.085 270.887 224.694 iso= 250.556
sPSO -297.809 -208.109 -73.627 iso= -193.182
--------------- --------------- ---------------
Total -41.724 62.778 151.068 iso= 57.374
Orientation:
X -0.2774183 -0.9302792 -0.2400409
Y 0.1736215 0.1971905 -0.9648686
Z 0.9449310 -0.3093485 0.1068122
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.102 -7.477 -5.274
-7.312 12.030 3.391
-5.186 3.408 28.502
Paramagnetic contribution to the shielding tensor (ppm):
-9.085 6.846 6.259
6.855 13.070 -3.659
7.747 -4.070 -3.742
Total shielding tensor (ppm):
28.018 -0.632 0.985
-0.456 25.100 -0.268
2.560 -0.661 24.760
Diagonalized sT*s matrix:
sDSO 34.579 9.805 33.250 iso= 25.878
sPSO -10.637 15.212 -4.332 iso= 0.081
--------------- --------------- ---------------
Total 23.942 25.017 28.918 iso= 25.959
Orientation:
X -0.3560025 0.2377548 -0.9037338
Y 0.1881735 0.9655219 0.1798840
Z 0.9153431 -0.1060197 -0.3884674
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.808 -2.870 4.172
-2.804 16.597 1.599
3.919 1.550 39.281
Paramagnetic contribution to the shielding tensor (ppm):
-0.542 2.464 -1.070
2.073 8.710 -2.501
-3.504 -1.786 -15.272
Total shielding tensor (ppm):
28.266 -0.406 3.102
-0.731 25.307 -0.902
0.415 -0.235 24.009
Diagonalized sT*s matrix:
sDSO 35.716 15.713 33.257 iso= 28.229
sPSO -12.397 9.513 -4.220 iso= -2.368
--------------- --------------- ---------------
Total 23.318 25.227 29.037 iso= 25.861
Orientation:
X -0.3356015 0.2399597 -0.9109286
Y 0.1822427 0.9652811 0.1871361
Z 0.9242074 -0.1032069 -0.3676807
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.868 0.108 0.084
0.222 30.622 1.108
0.473 1.159 40.594
Paramagnetic contribution to the shielding tensor (ppm):
-1.883 -1.156 0.537
-1.227 -6.936 -1.420
0.334 -1.513 -18.532
Total shielding tensor (ppm):
27.985 -1.048 0.621
-1.005 23.687 -0.312
0.807 -0.354 22.061
Diagonalized sT*s matrix:
sDSO 40.569 30.521 29.993 iso= 33.695
sPSO -18.621 -7.049 -1.681 iso= -9.117
--------------- --------------- ---------------
Total 21.948 23.472 28.312 iso= 24.578
Orientation:
X -0.0921189 0.2368848 -0.9671607
Y 0.1329373 0.9655214 0.2238214
Z 0.9868342 -0.1079535 -0.1204336
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.248 0.281 0.896
0.281 32.032 0.686
0.819 0.545 40.091
Paramagnetic contribution to the shielding tensor (ppm):
-2.683 -1.336 -0.246
-1.393 -7.795 -1.088
-0.585 -0.844 -18.255
Total shielding tensor (ppm):
28.565 -1.056 0.650
-1.113 24.237 -0.402
0.234 -0.298 21.836
Diagonalized sT*s matrix:
sDSO 40.011 32.038 31.322 iso= 34.457
sPSO -18.238 -8.031 -2.464 iso= -9.578
--------------- --------------- ---------------
Total 21.773 24.006 28.858 iso= 24.879
Orientation:
X -0.0493175 0.2397187 -0.9695890
Y 0.1220809 0.9649380 0.2323592
Z 0.9912941 -0.1069089 -0.0768534
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.432 2.325 1.114
2.380 41.720 -0.611
1.421 -0.606 39.173
Paramagnetic contribution to the shielding tensor (ppm):
-4.642 -3.787 0.049
-3.855 -19.027 0.219
-0.419 0.253 -17.752
Total shielding tensor (ppm):
28.790 -1.461 1.163
-1.475 22.692 -0.392
1.002 -0.353 21.421
Diagonalized sT*s matrix:
sDSO 38.615 42.363 33.346 iso= 38.108
sPSO -17.372 -19.993 -4.057 iso= -13.807
--------------- --------------- ---------------
Total 21.244 22.371 29.289 iso= 24.301
Orientation:
X -0.1160805 0.2387585 -0.9641160
Y 0.1373046 0.9652158 0.2224993
Z 0.9837036 -0.1065498 -0.1448254
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.012 -0.028 0.811
-0.065 29.526 1.061
0.947 0.842 40.733
Paramagnetic contribution to the shielding tensor (ppm):
-1.445 -1.379 -1.252
-1.213 -6.107 -0.943
-0.299 -0.991 -17.563
Total shielding tensor (ppm):
28.568 -1.407 -0.440
-1.278 23.419 0.117
0.648 -0.149 23.170
Diagonalized sT*s matrix:
sDSO 29.421 40.834 30.016 iso= 33.424
sPSO -6.333 -17.664 -1.118 iso= -8.372
--------------- --------------- ---------------
Total 23.088 23.170 28.898 iso= 25.052
Orientation:
X -0.2384343 0.0205631 0.9709409
Y -0.9642059 0.1144060 -0.2392033
Z 0.1160002 0.9932212 0.0074512
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.395 -3.364 -5.254
-3.505 24.800 2.426
-5.344 2.327 34.003
Paramagnetic contribution to the shielding tensor (ppm):
-9.225 3.063 8.627
3.090 -1.310 -3.032
7.656 -2.671 -8.472
Total shielding tensor (ppm):
26.170 -0.301 3.373
-0.416 23.490 -0.605
2.312 -0.344 25.531
Diagonalized sT*s matrix:
sDSO 40.868 23.707 29.624 iso= 31.400
sPSO -17.905 -0.252 -0.849 iso= -6.336
--------------- --------------- ---------------
Total 22.963 23.454 28.775 iso= 25.064
Orientation:
X -0.6368883 0.2393118 0.7328732
Y 0.2392099 0.9650277 -0.1072390
Z 0.7329065 -0.1070112 0.6718606
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.863 -0.312 -3.956
-0.349 37.693 0.651
-4.658 0.939 34.274
Paramagnetic contribution to the shielding tensor (ppm):
-10.355 -0.362 7.632
-0.406 -15.441 -1.434
7.703 -1.557 -10.868
Total shielding tensor (ppm):
26.508 -0.675 3.676
-0.756 22.253 -0.782
3.045 -0.618 23.406
Diagonalized sT*s matrix:
sDSO 39.108 37.510 32.212 iso= 36.277
sPSO -17.898 -15.358 -3.407 iso= -12.221
--------------- --------------- ---------------
Total 21.210 22.152 28.804 iso= 24.056
Orientation:
X -0.5070853 0.2407034 0.8276028
Y 0.2189229 0.9646911 -0.1464371
Z 0.8336290 -0.1069251 0.5418761
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.735 -2.571 5.398
-2.647 15.517 1.393
5.411 1.538 39.589
Paramagnetic contribution to the shielding tensor (ppm):
0.476 2.014 -3.038
1.909 9.535 -2.019
-4.547 -1.785 -14.980
Total shielding tensor (ppm):
28.211 -0.557 2.361
-0.738 25.053 -0.627
0.864 -0.248 24.609
Diagonalized sT*s matrix:
sDSO 34.872 14.710 33.260 iso= 27.614
sPSO -10.911 10.228 -4.286 iso= -1.656
--------------- --------------- ---------------
Total 23.962 24.937 28.974 iso= 25.958
Orientation:
X -0.3383896 0.2407154 -0.9096970
Y 0.1817521 0.9652437 0.1878054
Z 0.9232869 -0.1017879 -0.3703789
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.678 -6.321 -4.785
-6.446 14.745 3.124
-4.343 3.007 30.407
Paramagnetic contribution to the shielding tensor (ppm):
-8.717 5.729 5.484
6.143 10.569 -3.382
7.639 -3.924 -5.985
Total shielding tensor (ppm):
27.962 -0.592 0.699
-0.304 25.314 -0.258
3.296 -0.917 24.422
Diagonalized sT*s matrix:
sDSO 35.566 12.833 33.432 iso= 27.277
sPSO -12.109 12.435 -4.459 iso= -1.378
--------------- --------------- ---------------
Total 23.457 25.268 28.973 iso= 25.899
Orientation:
X -0.3583135 0.2390249 -0.9024846
Y 0.1887863 0.9652508 0.1806948
Z 0.9143146 -0.1056313 -0.3909870
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 57.204 141.912
1 C 35.345 159.574
2 C 39.127 133.692
3 C 45.433 153.928
4 C 43.522 140.680
5 C 42.570 138.372
6 C 40.988 177.279
7 C 57.374 140.541
8 H 25.959 4.439
9 H 25.861 4.764
10 H 24.578 5.602
11 H 24.879 5.969
12 H 24.301 7.482
13 H 25.052 5.768
14 H 25.064 5.567
15 H 24.056 7.123
16 H 25.958 4.525
17 H 25.899 4.610
NMR shielding tensor and spin rotation calculation done in 1.0 sec
Maximum memory used throughout the entire PROP-calculation: 84.1 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 ... 71.707 sec (= 1.195 min)
Startup calculation ... 2.757 sec (= 0.046 min) 3.8 %
SCF iterations ... 37.485 sec (= 0.625 min) 52.3 %
Property integrals ... 26.525 sec (= 0.442 min) 37.0 %
SCF Response ... 3.158 sec (= 0.053 min) 4.4 %
Property calculations ... 1.782 sec (= 0.030 min) 2.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 409 msec
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