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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 13:11:42 2026
* Host name: algochem-pc1
* Process ID: 45972
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9}
***********************************
***************************************
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 1.008899 2.317019 0.276471
C -0.458438 2.472724 0.569666
C -1.287219 1.341641 -0.047623
C -0.645991 -0.038067 0.204481
C -1.524459 -1.153102 -0.291150
C -2.044113 -2.136115 0.462372
C 0.767816 -0.099828 -0.447212
C 1.546060 -1.293097 0.051459
C 1.980921 -2.312520 -0.707077
C 1.547898 1.177944 -0.201526
H 1.662337 3.188766 0.452751
H -0.814006 3.458624 0.198132
H -0.615407 2.509428 1.673583
H -1.372023 1.499332 -1.145969
H -2.321439 1.349652 0.353295
H -0.510965 -0.156645 1.304158
H -1.746854 -1.132217 -1.375660
H -1.840838 -2.196309 1.544920
H -2.686260 -2.918961 0.029489
H 0.636570 -0.221780 -1.549593
H 1.762435 -1.292496 1.136387
H 1.781185 -2.345723 -1.791481
H 2.546313 -3.153376 -0.275977
H 2.627576 1.135106 -0.423898
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.906543 4.378531 0.522454
1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513
2 C 6.0000 0 12.011 -2.432491 2.535334 -0.089994
3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413
4 C 6.0000 0 12.011 -2.880810 -2.179047 -0.550194
5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873756
6 C 6.0000 0 12.011 1.450962 -0.188648 -0.845108
7 C 6.0000 0 12.011 2.921630 -2.443599 0.097243
8 C 6.0000 0 12.011 3.743398 -4.370029 -1.336182
9 C 6.0000 0 12.011 2.925103 2.225992 -0.380829
10 H 1.0000 0 1.008 3.141362 6.025894 0.855575
11 H 1.0000 0 1.008 -1.538248 6.535852 0.374415
12 H 1.0000 0 1.008 -1.162951 4.742132 3.162614
13 H 1.0000 0 1.008 -2.592748 2.833327 -2.165568
14 H 1.0000 0 1.008 -4.386884 2.550473 0.667631
15 H 1.0000 0 1.008 -0.965584 -0.296016 2.464501
16 H 1.0000 0 1.008 -3.301076 -2.139580 -2.599621
17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476
18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055726
19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306
20 H 1.0000 0 1.008 3.330519 -2.442463 2.147460
21 H 1.0000 0 1.008 3.365952 -4.432774 -3.385408
22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521
23 H 1.0000 0 1.008 4.965399 2.145039 -0.801051
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504421891166 0.00000000 0.00000000
C 2 1 0 1.532081071083 111.88128827 0.00000000
C 3 2 1 1.542181552238 111.69706523 45.52547929
C 4 3 2 1.503548857341 111.50931869 174.75300092
C 5 4 3 1.343186599981 125.72221282 240.53618221
C 4 3 2 1.558001418683 110.14500215 298.81296564
C 7 4 3 1.509379805131 111.16346588 166.50604644
C 8 7 4 1.343020552913 125.48106848 117.49698740
C 1 2 3 1.347773315374 123.13752086 346.08550448
H 1 2 3 1.103629779524 117.68461338 165.24890964
H 2 1 3 1.111964444477 109.78738264 237.18967342
H 2 1 3 1.115625023682 109.48018105 122.58467691
H 3 2 1 1.112844151538 109.52814479 285.10699927
H 3 2 1 1.109238670100 110.69596195 167.92293197
H 4 3 2 1.114263104966 107.87400509 55.71859230
H 5 4 3 1.107274879761 115.22818588 60.31671147
H 6 5 4 1.103111152860 121.27734461 359.34715361
H 6 5 4 1.101175881054 121.69262970 179.64270840
H 7 4 3 1.116844515580 108.09301186 284.23781335
H 8 7 4 1.106294385329 115.11369894 297.20012019
H 9 8 7 1.103145024066 121.29358626 359.57626497
H 9 8 7 1.101160359076 121.65174283 179.92074651
H 10 1 2 1.103172236920 119.71656340 178.25584795
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842945364179 0.00000000 0.00000000
C 2 1 0 2.895213639312 111.88128827 0.00000000
C 3 2 1 2.914300782516 111.69706523 45.52547929
C 4 3 2 2.841295569344 111.50931869 174.75300092
C 5 4 3 2.538254820717 125.72221282 240.53618221
C 4 3 2 2.944195997572 110.14500215 298.81296564
C 7 4 3 2.852314463769 111.16346588 166.50604644
C 8 7 4 2.537941037233 125.48106848 117.49698740
C 1 2 3 2.546922456664 123.13752086 346.08550448
H 1 2 3 2.085558036541 117.68461338 165.24890964
H 2 1 3 2.101308270719 109.78738264 237.18967342
H 2 1 3 2.108225762909 109.48018105 122.58467691
H 3 2 1 2.102970676143 109.52814479 285.10699927
H 3 2 1 2.096157303644 110.69596195 167.92293197
H 4 3 2 2.105652109519 107.87400509 55.71859230
H 5 4 3 2.092446277719 115.22818588 60.31671147
H 6 5 4 2.084577974180 121.27734461 359.34715361
H 6 5 4 2.080920840471 121.69262970 179.64270840
H 7 4 3 2.110530268618 108.09301186 284.23781335
H 8 7 4 2.090593411766 115.11369894 297.20012019
H 9 8 7 2.084641981482 121.29358626 359.57626497
H 9 8 7 2.080891508184 121.65174283 179.92074651
H 10 1 2 2.084693406325 119.71656340 178.25584795
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H 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 ... 24
Number of basis functions ... 1182
Number of shells ... 354
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 ... 5178
# of shells in Aux-J ... 1218
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5178
# of shells in Aux-JK ... 1218
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5178
# of shells in Aux-C ... 1218
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354
=> 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 ... 62835
Shell pairs after pre-screening ... 49715
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 89413
la=0 lb=0: 5099 shell pairs
la=1 lb=0: 12070 shell pairs
la=1 lb=1: 6881 shell pairs
la=2 lb=0: 6102 shell pairs
la=2 lb=1: 6903 shell pairs
la=2 lb=2: 1779 shell pairs
la=3 lb=0: 2960 shell pairs
la=3 lb=1: 3203 shell pairs
la=3 lb=2: 1625 shell pairs
la=3 lb=3: 387 shell pairs
la=4 lb=0: 904 shell pairs
la=4 lb=1: 1012 shell pairs
la=4 lb=2: 513 shell pairs
la=4 lb=3: 231 shell pairs
la=4 lb=4: 46 shell pairs
Checking whether 4 symmetric matrices of dimension 1182 fit in memory
:Max Core in MB = 4096.00
MB in use = 70.16
MB left = 4025.84
MB needed = 21.34
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.692549810879 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.433e-06
Time for diagonalization ... 0.104 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.065 sec
Total time needed ... 0.184 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 ... 109504
Total number of batches ... 1724
Average number of points per batch ... 63
Average number of grid points per atom ... 4563
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 127.3 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 .... 5178
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1182
Nuclear Repulsion ENuc .... 506.6925498109 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.2 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 73.991270178
EX = -55.174914155
EC = -2.410542712
EX+EC = -57.585456866
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.9 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.6 sec
Maximum memory used throughout the entire GUESS-calculation: 121.7 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 -389.3986354002832400 0.00e+00 1.11e-03 2.05e-02 1.49e-01 0.700 4.9
2 -389.5247905206866221 -1.26e-01 8.31e-04 1.59e-02 7.59e-02 0.700 4.8
***Turning on AO-DIIS***
3 -389.5730751146351736 -4.83e-02 4.66e-04 9.47e-03 2.62e-02 0.700 4.5
4 -389.6006747921133524 -2.76e-02 1.05e-03 2.80e-02 1.46e-02 0.000 4.4
5 -389.6616336125783278 -6.10e-02 1.18e-04 3.03e-03 5.76e-03 0.000 4.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6621126449493318 -4.79e-04 4.81e-05 7.47e-04 1.24e-03 4.5
*** Restarting incremental Fock matrix formation ***
7 -389.6621440422659930 -3.14e-05 6.18e-05 1.31e-03 3.43e-04 4.7
8 -389.6621322272454222 1.18e-05 1.67e-05 3.96e-04 1.13e-03 3.9
9 -389.6621499668521551 -1.77e-05 1.40e-05 2.74e-04 1.10e-04 4.0
10 -389.6621494631655764 5.04e-07 4.22e-06 1.03e-04 1.25e-04 3.8
11 -389.6621505503842968 -1.09e-06 3.86e-06 8.52e-05 5.32e-05 3.8
12 -389.6621505510425436 -6.58e-10 1.78e-06 5.02e-05 8.24e-05 3.8
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.66215065242437 Eh -10603.24618 eV
Components:
Nuclear Repulsion : 506.69254981087948 Eh 13787.80524 eV
Electronic Energy : -896.35470046330386 Eh -24391.05142 eV
One Electron Energy: -1528.28527746298892 Eh -41586.75663 eV
Two Electron Energy: 631.93057699968506 Eh 17195.70521 eV
Virial components:
Potential Energy : -777.09474514769613 Eh -21145.82305 eV
Kinetic Energy : 387.43259449527170 Eh 10542.57687 eV
Virial Ratio : 2.00575469433607
DFT components:
N(Alpha) : 37.000064804615 electrons
N(Beta) : 37.000064804615 electrons
N(Total) : 74.000129609230 electrons
E(X) : -57.107931611998 Eh
E(C) : -2.410306788797 Eh
E(XC) : -59.518238400795 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.5825e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.0154e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7797e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2352e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2416e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2985e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.004659 -272.2406
1 2.0000 -10.001574 -272.1567
2 2.0000 -9.996136 -272.0087
3 2.0000 -9.992750 -271.9166
4 2.0000 -9.992288 -271.9040
5 2.0000 -9.991617 -271.8857
6 2.0000 -9.989408 -271.8256
7 2.0000 -9.987860 -271.7835
8 2.0000 -9.983837 -271.6740
9 2.0000 -9.983593 -271.6674
10 2.0000 -0.788953 -21.4685
11 2.0000 -0.726418 -19.7668
12 2.0000 -0.720931 -19.6175
13 2.0000 -0.673455 -18.3256
14 2.0000 -0.658985 -17.9319
15 2.0000 -0.578528 -15.7425
16 2.0000 -0.561109 -15.2685
17 2.0000 -0.512818 -13.9545
18 2.0000 -0.508180 -13.8283
19 2.0000 -0.475902 -12.9500
20 2.0000 -0.448302 -12.1989
21 2.0000 -0.412641 -11.2285
22 2.0000 -0.406476 -11.0608
23 2.0000 -0.398439 -10.8421
24 2.0000 -0.386613 -10.5203
25 2.0000 -0.376485 -10.2447
26 2.0000 -0.367475 -9.9995
27 2.0000 -0.348065 -9.4713
28 2.0000 -0.333449 -9.0736
29 2.0000 -0.320316 -8.7162
30 2.0000 -0.319350 -8.6899
31 2.0000 -0.296297 -8.0627
32 2.0000 -0.289229 -7.8703
33 2.0000 -0.279286 -7.5998
34 2.0000 -0.232682 -6.3316
35 2.0000 -0.228020 -6.2047
36 2.0000 -0.216792 -5.8992
37 0.0000 -0.033646 -0.9155
38 0.0000 -0.023515 -0.6399
39 0.0000 -0.008632 -0.2349
40 0.0000 -0.001580 -0.0430
41 0.0000 -0.000059 -0.0016
42 0.0000 0.010989 0.2990
43 0.0000 0.015051 0.4096
44 0.0000 0.029540 0.8038
45 0.0000 0.033499 0.9116
46 0.0000 0.036929 1.0049
47 0.0000 0.041155 1.1199
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.168960
1 C : -0.181843
2 C : -0.223569
3 C : -0.144352
4 C : -0.141386
5 C : -0.242196
6 C : 0.071223
7 C : -0.129588
8 C : -0.237429
9 C : -0.170732
10 H : 0.109220
11 H : 0.115820
12 H : 0.122190
13 H : 0.130409
14 H : 0.142173
15 H : 0.090426
16 H : 0.105796
17 H : 0.095715
18 H : 0.113685
19 H : 0.085511
20 H : 0.117082
21 H : 0.096877
22 H : 0.113300
23 H : 0.130629
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.270455 s : 3.270455
pz : 0.947548 p : 2.806217
px : 0.914331
py : 0.944338
dz2 : 0.012711 d : 0.083492
dxz : 0.016126
dyz : 0.011238
dx2y2 : 0.007477
dxy : 0.035940
f0 : 0.000678 f : 0.008214
f+1 : 0.000965
f-1 : 0.001082
f+2 : 0.001186
f-2 : 0.000717
f+3 : 0.001335
f-3 : 0.002251
g0 : 0.000047 g : 0.000582
g+1 : 0.000025
g-1 : 0.000029
g+2 : 0.000052
g-2 : 0.000054
g+3 : 0.000092
g-3 : 0.000037
g+4 : 0.000129
g-4 : 0.000117
1 C s : 3.286240 s : 3.286240
pz : 0.995389 p : 2.789297
px : 0.860093
py : 0.933815
dz2 : 0.033327 d : 0.098810
dxz : 0.015056
dyz : 0.007940
dx2y2 : 0.024389
dxy : 0.018096
f0 : 0.000744 f : 0.007030
f+1 : 0.001054
f-1 : 0.000636
f+2 : 0.001015
f-2 : 0.000904
f+3 : 0.001080
f-3 : 0.001597
g0 : 0.000083 g : 0.000466
g+1 : 0.000051
g-1 : 0.000045
g+2 : 0.000025
g-2 : 0.000024
g+3 : 0.000052
g-3 : 0.000026
g+4 : 0.000069
g-4 : 0.000090
2 C s : 3.294162 s : 3.294162
pz : 1.045393 p : 2.820609
px : 0.970462
py : 0.804754
dz2 : 0.034007 d : 0.100997
dxz : 0.011163
dyz : 0.015969
dx2y2 : 0.030475
dxy : 0.009384
f0 : 0.000932 f : 0.007348
f+1 : 0.000501
f-1 : 0.001125
f+2 : 0.000973
f-2 : 0.000929
f+3 : 0.001180
f-3 : 0.001707
g0 : 0.000081 g : 0.000453
g+1 : 0.000046
g-1 : 0.000046
g+2 : 0.000015
g-2 : 0.000036
g+3 : 0.000055
g-3 : 0.000018
g+4 : 0.000090
g-4 : 0.000066
3 C s : 3.381484 s : 3.381484
pz : 1.040605 p : 2.626153
px : 0.802673
py : 0.782874
dz2 : 0.040789 d : 0.127114
dxz : 0.017786
dyz : 0.015752
dx2y2 : 0.025118
dxy : 0.027669
f0 : 0.001009 f : 0.009078
f+1 : 0.001294
f-1 : 0.000889
f+2 : 0.000887
f-2 : 0.001208
f+3 : 0.001340
f-3 : 0.002450
g0 : 0.000089 g : 0.000523
g+1 : 0.000051
g-1 : 0.000042
g+2 : 0.000031
g-2 : 0.000035
g+3 : 0.000066
g-3 : 0.000028
g+4 : 0.000090
g-4 : 0.000091
4 C s : 3.232090 s : 3.232090
pz : 0.980172 p : 2.813856
px : 0.922971
py : 0.910712
dz2 : 0.025684 d : 0.086346
dxz : 0.012603
dyz : 0.010856
dx2y2 : 0.024898
dxy : 0.012305
f0 : 0.001029 f : 0.008514
f+1 : 0.000874
f-1 : 0.001627
f+2 : 0.000866
f-2 : 0.001469
f+3 : 0.001079
f-3 : 0.001571
g0 : 0.000088 g : 0.000580
g+1 : 0.000048
g-1 : 0.000065
g+2 : 0.000031
g-2 : 0.000073
g+3 : 0.000085
g-3 : 0.000098
g+4 : 0.000049
g-4 : 0.000043
5 C s : 3.267290 s : 3.267290
pz : 0.983654 p : 2.910104
px : 0.969790
py : 0.956660
dz2 : 0.018723 d : 0.058732
dxz : 0.008130
dyz : 0.010596
dx2y2 : 0.008375
dxy : 0.012908
f0 : 0.000755 f : 0.005601
f+1 : 0.000456
f-1 : 0.000940
f+2 : 0.000682
f-2 : 0.001172
f+3 : 0.000843
f-3 : 0.000754
g0 : 0.000074 g : 0.000469
g+1 : 0.000041
g-1 : 0.000060
g+2 : 0.000026
g-2 : 0.000046
g+3 : 0.000083
g-3 : 0.000081
g+4 : 0.000036
g-4 : 0.000021
6 C s : 3.252609 s : 3.252609
pz : 0.968930 p : 2.545349
px : 0.779749
py : 0.796670
dz2 : 0.036879 d : 0.121506
dxz : 0.013064
dyz : 0.017572
dx2y2 : 0.024700
dxy : 0.029292
f0 : 0.000893 f : 0.008788
f+1 : 0.001303
f-1 : 0.000919
f+2 : 0.000855
f-2 : 0.001156
f+3 : 0.001238
f-3 : 0.002424
g0 : 0.000088 g : 0.000525
g+1 : 0.000052
g-1 : 0.000044
g+2 : 0.000029
g-2 : 0.000035
g+3 : 0.000071
g-3 : 0.000027
g+4 : 0.000090
g-4 : 0.000090
7 C s : 3.227140 s : 3.227140
pz : 0.980716 p : 2.808707
px : 0.933895
py : 0.894096
dz2 : 0.024848 d : 0.084709
dxz : 0.011048
dyz : 0.012094
dx2y2 : 0.021923
dxy : 0.014796
f0 : 0.001027 f : 0.008455
f+1 : 0.000727
f-1 : 0.001782
f+2 : 0.000915
f-2 : 0.001373
f+3 : 0.001002
f-3 : 0.001629
g0 : 0.000089 g : 0.000577
g+1 : 0.000041
g-1 : 0.000071
g+2 : 0.000040
g-2 : 0.000063
g+3 : 0.000088
g-3 : 0.000095
g+4 : 0.000054
g-4 : 0.000036
8 C s : 3.266503 s : 3.266503
pz : 0.985687 p : 2.905846
px : 0.969184
py : 0.950975
dz2 : 0.018654 d : 0.058984
dxz : 0.007485
dyz : 0.011501
dx2y2 : 0.008516
dxy : 0.012829
f0 : 0.000770 f : 0.005626
f+1 : 0.000374
f-1 : 0.001017
f+2 : 0.000728
f-2 : 0.001143
f+3 : 0.000902
f-3 : 0.000693
g0 : 0.000076 g : 0.000470
g+1 : 0.000034
g-1 : 0.000066
g+2 : 0.000033
g-2 : 0.000040
g+3 : 0.000089
g-3 : 0.000076
g+4 : 0.000036
g-4 : 0.000020
9 C s : 3.290674 s : 3.290674
pz : 0.959926 p : 2.799035
px : 0.998627
py : 0.840483
dz2 : 0.011308 d : 0.071865
dxz : 0.008902
dyz : 0.020465
dx2y2 : 0.026081
dxy : 0.005108
f0 : 0.000734 f : 0.008581
f+1 : 0.000764
f-1 : 0.001231
f+2 : 0.000816
f-2 : 0.001191
f+3 : 0.001437
f-3 : 0.002407
g0 : 0.000045 g : 0.000577
g+1 : 0.000019
g-1 : 0.000038
g+2 : 0.000044
g-2 : 0.000060
g+3 : 0.000099
g-3 : 0.000030
g+4 : 0.000134
g-4 : 0.000109
10 H s : 0.843384 s : 0.843384
pz : 0.016210 p : 0.042494
px : 0.012395
py : 0.013890
dz2 : 0.000657 d : 0.004823
dxz : 0.000403
dyz : 0.000913
dx2y2 : 0.001400
dxy : 0.001449
f0 : 0.000005 f : 0.000080
f+1 : 0.000009
f-1 : 0.000016
f+2 : 0.000000
f-2 : 0.000006
f+3 : 0.000042
f-3 : 0.000003
11 H s : 0.837598 s : 0.837598
pz : 0.013443 p : 0.040778
px : 0.013973
py : 0.013362
dz2 : 0.001002 d : 0.005718
dxz : 0.000273
dyz : 0.001233
dx2y2 : 0.001571
dxy : 0.001638
f0 : 0.000014 f : 0.000087
f+1 : 0.000001
f-1 : 0.000008
f+2 : 0.000015
f-2 : 0.000009
f+3 : 0.000028
f-3 : 0.000012
12 H s : 0.830617 s : 0.830617
pz : 0.011011 p : 0.041582
px : 0.014694
py : 0.015877
dz2 : 0.001415 d : 0.005526
dxz : 0.001908
dyz : 0.001890
dx2y2 : 0.000213
dxy : 0.000100
f0 : 0.000069 f : 0.000085
f+1 : 0.000010
f-1 : 0.000004
f+2 : 0.000002
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.820317 s : 0.820317
pz : 0.013384 p : 0.043833
px : 0.016081
py : 0.014368
dz2 : 0.001385 d : 0.005359
dxz : 0.001790
dyz : 0.001815
dx2y2 : 0.000154
dxy : 0.000215
f0 : 0.000066 f : 0.000082
f+1 : 0.000005
f-1 : 0.000009
f+2 : 0.000000
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.813857 s : 0.813857
pz : 0.012669 p : 0.038370
px : 0.011865
py : 0.013836
dz2 : 0.001012 d : 0.005515
dxz : 0.001279
dyz : 0.000190
dx2y2 : 0.001189
dxy : 0.001846
f0 : 0.000015 f : 0.000085
f+1 : 0.000006
f-1 : 0.000000
f+2 : 0.000029
f-2 : -0.000001
f+3 : 0.000035
f-3 : 0.000002
15 H s : 0.849738 s : 0.849738
pz : 0.020746 p : 0.052986
px : 0.015544
py : 0.016696
dz2 : 0.002202 d : 0.006770
dxz : 0.002090
dyz : 0.001867
dx2y2 : 0.000239
dxy : 0.000373
f0 : 0.000067 f : 0.000081
f+1 : 0.000008
f-1 : 0.000004
f+2 : 0.000000
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
16 H s : 0.847067 s : 0.847067
pz : 0.015758 p : 0.042289
px : 0.014939
py : 0.011591
dz2 : 0.001567 d : 0.004770
dxz : 0.001460
dyz : 0.001456
dx2y2 : 0.000122
dxy : 0.000165
f0 : 0.000064 f : 0.000078
f+1 : 0.000018
f-1 : -0.000004
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.854102 s : 0.854102
pz : 0.016719 p : 0.045630
px : 0.016228
py : 0.012683
dz2 : 0.001628 d : 0.004468
dxz : 0.001329
dyz : 0.001345
dx2y2 : 0.000052
dxy : 0.000114
f0 : 0.000069 f : 0.000086
f+1 : 0.000016
f-1 : -0.000000
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : -0.000000
18 H s : 0.839004 s : 0.839004
pz : 0.011086 p : 0.042886
px : 0.016941
py : 0.014859
dz2 : 0.000612 d : 0.004341
dxz : 0.000629
dyz : 0.000824
dx2y2 : 0.001167
dxy : 0.001109
f0 : 0.000017 f : 0.000085
f+1 : -0.000001
f-1 : -0.000001
f+2 : 0.000001
f-2 : 0.000035
f+3 : 0.000026
f-3 : 0.000009
19 H s : 0.853165 s : 0.853165
pz : 0.020681 p : 0.054261
px : 0.015221
py : 0.018359
dz2 : 0.002290 d : 0.006979
dxz : 0.002088
dyz : 0.002008
dx2y2 : 0.000215
dxy : 0.000378
f0 : 0.000068 f : 0.000084
f+1 : 0.000008
f-1 : 0.000006
f+2 : -0.000000
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
20 H s : 0.837269 s : 0.837269
pz : 0.014787 p : 0.040790
px : 0.015764
py : 0.010239
dz2 : 0.001586 d : 0.004780
dxz : 0.001432
dyz : 0.001483
dx2y2 : 0.000117
dxy : 0.000163
f0 : 0.000065 f : 0.000079
f+1 : 0.000018
f-1 : -0.000004
f+2 : 0.000000
f-2 : -0.000000
f+3 : 0.000000
f-3 : 0.000000
21 H s : 0.852921 s : 0.852921
pz : 0.016707 p : 0.045622
px : 0.016872
py : 0.012043
dz2 : 0.001651 d : 0.004494
dxz : 0.001318
dyz : 0.001366
dx2y2 : 0.000052
dxy : 0.000106
f0 : 0.000071 f : 0.000086
f+1 : 0.000016
f-1 : -0.000001
f+2 : 0.000000
f-2 : -0.000000
f+3 : 0.000000
f-3 : -0.000000
22 H s : 0.839567 s : 0.839567
pz : 0.011125 p : 0.042714
px : 0.017042
py : 0.014547
dz2 : 0.000609 d : 0.004333
dxz : 0.000518
dyz : 0.000936
dx2y2 : 0.001169
dxy : 0.001101
f0 : 0.000017 f : 0.000085
f+1 : -0.000001
f-1 : -0.000001
f+2 : 0.000005
f-2 : 0.000031
f+3 : 0.000032
f-3 : 0.000003
23 H s : 0.822872 s : 0.822872
pz : 0.015774 p : 0.041601
px : 0.015241
py : 0.010587
dz2 : 0.000686 d : 0.004817
dxz : 0.001202
dyz : 0.000108
dx2y2 : 0.001336
dxy : 0.001484
f0 : 0.000007 f : 0.000081
f+1 : 0.000021
f-1 : -0.000000
f+2 : 0.000011
f-2 : -0.000000
f+3 : 0.000047
f-3 : -0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.093349
1 C : 0.094997
2 C : 0.124958
3 C : -0.048749
4 C : 0.072595
5 C : 0.233421
6 C : -0.064301
7 C : 0.072239
8 C : 0.233184
9 C : 0.100664
10 H : -0.075620
11 H : -0.048958
12 H : -0.047221
13 H : -0.040364
14 H : -0.045584
15 H : -0.031719
16 H : -0.066718
17 H : -0.094195
18 H : -0.098170
19 H : -0.034916
20 H : -0.066695
21 H : -0.094534
22 H : -0.097823
23 H : -0.069841
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.556751 s : 2.556751
pz : 0.806715 p : 2.747564
px : 0.944690
py : 0.996159
dz2 : 0.061872 d : 0.546268
dxz : 0.091639
dyz : 0.054527
dx2y2 : 0.143326
dxy : 0.194905
f0 : 0.003547 f : 0.053173
f+1 : 0.004700
f-1 : 0.004282
f+2 : 0.008783
f-2 : 0.005507
f+3 : 0.010521
f-3 : 0.015833
g0 : 0.000430 g : 0.002895
g+1 : 0.000232
g-1 : 0.000192
g+2 : 0.000263
g-2 : 0.000297
g+3 : 0.000342
g-3 : 0.000289
g+4 : 0.000508
g-4 : 0.000343
1 C s : 2.494435 s : 2.494435
pz : 0.935972 p : 2.764499
px : 0.908620
py : 0.919908
dz2 : 0.149111 d : 0.583438
dxz : 0.094913
dyz : 0.061242
dx2y2 : 0.149121
dxy : 0.129051
f0 : 0.009965 f : 0.060781
f+1 : 0.007697
f-1 : 0.004681
f+2 : 0.008950
f-2 : 0.007939
f+3 : 0.009541
f-3 : 0.012008
g0 : 0.000273 g : 0.001850
g+1 : 0.000166
g-1 : 0.000090
g+2 : 0.000128
g-2 : 0.000203
g+3 : 0.000233
g-3 : 0.000194
g+4 : 0.000177
g-4 : 0.000386
2 C s : 2.489617 s : 2.489617
pz : 0.937085 p : 2.743547
px : 0.926888
py : 0.879574
dz2 : 0.149599 d : 0.580565
dxz : 0.064117
dyz : 0.094831
dx2y2 : 0.160522
dxy : 0.111495
f0 : 0.009918 f : 0.059543
f+1 : 0.003705
f-1 : 0.008542
f+2 : 0.008564
f-2 : 0.007862
f+3 : 0.010099
f-3 : 0.010854
g0 : 0.000260 g : 0.001771
g+1 : 0.000116
g-1 : 0.000137
g+2 : 0.000090
g-2 : 0.000225
g+3 : 0.000253
g-3 : 0.000137
g+4 : 0.000374
g-4 : 0.000179
3 C s : 2.494120 s : 2.494120
pz : 0.935230 p : 2.754635
px : 0.901128
py : 0.918277
dz2 : 0.175952 d : 0.724001
dxz : 0.106436
dyz : 0.100286
dx2y2 : 0.163321
dxy : 0.178006
f0 : 0.010510 f : 0.073704
f+1 : 0.009185
f-1 : 0.007831
f+2 : 0.008888
f-2 : 0.010177
f+3 : 0.010716
f-3 : 0.016396
g0 : 0.000368 g : 0.002290
g+1 : 0.000121
g-1 : 0.000140
g+2 : 0.000235
g-2 : 0.000241
g+3 : 0.000235
g-3 : 0.000219
g+4 : 0.000367
g-4 : 0.000364
4 C s : 2.556771 s : 2.556771
pz : 0.979306 p : 2.751509
px : 0.839727
py : 0.932476
dz2 : 0.169099 d : 0.562718
dxz : 0.068900
dyz : 0.108015
dx2y2 : 0.111738
dxy : 0.104966
f0 : 0.007371 f : 0.053524
f+1 : 0.005916
f-1 : 0.012174
f+2 : 0.007196
f-2 : 0.007713
f+3 : 0.007080
f-3 : 0.006075
g0 : 0.000408 g : 0.002883
g+1 : 0.000224
g-1 : 0.000223
g+2 : 0.000155
g-2 : 0.000394
g+3 : 0.000438
g-3 : 0.000275
g+4 : 0.000381
g-4 : 0.000384
5 C s : 2.571177 s : 2.571177
pz : 0.983447 p : 2.789843
px : 0.863192
py : 0.943204
dz2 : 0.132831 d : 0.365478
dxz : 0.040937
dyz : 0.083808
dx2y2 : 0.034958
dxy : 0.072944
f0 : 0.006891 f : 0.037703
f+1 : 0.003123
f-1 : 0.008263
f+2 : 0.005683
f-2 : 0.006376
f+3 : 0.005068
f-3 : 0.002297
g0 : 0.000327 g : 0.002377
g+1 : 0.000226
g-1 : 0.000259
g+2 : 0.000149
g-2 : 0.000204
g+3 : 0.000471
g-3 : 0.000190
g+4 : 0.000322
g-4 : 0.000230
6 C s : 2.496043 s : 2.496043
pz : 0.934051 p : 2.767518
px : 0.908090
py : 0.925377
dz2 : 0.173504 d : 0.724325
dxz : 0.102285
dyz : 0.102278
dx2y2 : 0.161160
dxy : 0.185098
f0 : 0.010548 f : 0.074083
f+1 : 0.009120
f-1 : 0.007840
f+2 : 0.008750
f-2 : 0.010250
f+3 : 0.010898
f-3 : 0.016677
g0 : 0.000367 g : 0.002332
g+1 : 0.000121
g-1 : 0.000158
g+2 : 0.000241
g-2 : 0.000225
g+3 : 0.000247
g-3 : 0.000230
g+4 : 0.000361
g-4 : 0.000382
7 C s : 2.558058 s : 2.558058
pz : 0.981660 p : 2.748887
px : 0.822799
py : 0.944429
dz2 : 0.169965 d : 0.564684
dxz : 0.059284
dyz : 0.117589
dx2y2 : 0.111698
dxy : 0.106148
f0 : 0.007413 f : 0.053261
f+1 : 0.004681
f-1 : 0.013303
f+2 : 0.007204
f-2 : 0.007598
f+3 : 0.006803
f-3 : 0.006260
g0 : 0.000416 g : 0.002871
g+1 : 0.000205
g-1 : 0.000241
g+2 : 0.000214
g-2 : 0.000332
g+3 : 0.000458
g-3 : 0.000255
g+4 : 0.000443
g-4 : 0.000309
8 C s : 2.571430 s : 2.571430
pz : 0.984453 p : 2.790051
px : 0.844881
py : 0.960717
dz2 : 0.133592 d : 0.365245
dxz : 0.035136
dyz : 0.089425
dx2y2 : 0.039612
dxy : 0.067480
f0 : 0.007007 f : 0.037711
f+1 : 0.002442
f-1 : 0.008834
f+2 : 0.005925
f-2 : 0.006218
f+3 : 0.005453
f-3 : 0.001831
g0 : 0.000335 g : 0.002378
g+1 : 0.000206
g-1 : 0.000271
g+2 : 0.000181
g-2 : 0.000169
g+3 : 0.000518
g-3 : 0.000147
g+4 : 0.000310
g-4 : 0.000239
9 C s : 2.552797 s : 2.552797
pz : 0.813770 p : 2.748526
px : 0.962650
py : 0.972106
dz2 : 0.060126 d : 0.542202
dxz : 0.042713
dyz : 0.103188
dx2y2 : 0.199345
dxy : 0.136829
f0 : 0.003782 f : 0.052912
f+1 : 0.003467
f-1 : 0.005090
f+2 : 0.005479
f-2 : 0.008769
f+3 : 0.010559
f-3 : 0.015767
g0 : 0.000409 g : 0.002899
g+1 : 0.000221
g-1 : 0.000229
g+2 : 0.000249
g-2 : 0.000274
g+3 : 0.000388
g-3 : 0.000270
g+4 : 0.000612
g-4 : 0.000247
10 H s : 0.777069 s : 0.777069
pz : 0.064292 p : 0.233867
px : 0.075738
py : 0.093837
dz2 : 0.006396 d : 0.063000
dxz : 0.006395
dyz : 0.012773
dx2y2 : 0.020619
dxy : 0.016816
f0 : 0.000167 f : 0.001684
f+1 : 0.000110
f-1 : 0.000176
f+2 : 0.000072
f-2 : 0.000290
f+3 : 0.000350
f-3 : 0.000518
11 H s : 0.748538 s : 0.748538
pz : 0.069115 p : 0.233242
px : 0.062943
py : 0.101184
dz2 : 0.011025 d : 0.065491
dxz : 0.003374
dyz : 0.016624
dx2y2 : 0.016887
dxy : 0.017581
f0 : 0.000109 f : 0.001688
f+1 : 0.000060
f-1 : 0.000407
f+2 : 0.000214
f-2 : 0.000164
f+3 : 0.000308
f-3 : 0.000426
12 H s : 0.744951 s : 0.744951
pz : 0.116164 p : 0.235489
px : 0.060440
py : 0.058885
dz2 : 0.020471 d : 0.065117
dxz : 0.020838
dyz : 0.022263
dx2y2 : 0.001205
dxy : 0.000340
f0 : 0.000506 f : 0.001664
f+1 : 0.000507
f-1 : 0.000572
f+2 : 0.000062
f-2 : 0.000016
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.742369 s : 0.742369
pz : 0.117176 p : 0.230787
px : 0.058596
py : 0.055015
dz2 : 0.020799 d : 0.065518
dxz : 0.022207
dyz : 0.020840
dx2y2 : 0.000690
dxy : 0.000982
f0 : 0.000514 f : 0.001690
f+1 : 0.000569
f-1 : 0.000513
f+2 : 0.000037
f-2 : 0.000054
f+3 : 0.000002
f-3 : 0.000000
14 H s : 0.748414 s : 0.748414
pz : 0.068320 p : 0.229972
px : 0.106540
py : 0.055112
dz2 : 0.011449 d : 0.065496
dxz : 0.017868
dyz : 0.002096
dx2y2 : 0.014455
dxy : 0.019628
f0 : 0.000108 f : 0.001701
f+1 : 0.000464
f-1 : 0.000011
f+2 : 0.000280
f-2 : 0.000122
f+3 : 0.000269
f-3 : 0.000447
15 H s : 0.732348 s : 0.732348
pz : 0.120858 p : 0.229544
px : 0.054609
py : 0.054077
dz2 : 0.022583 d : 0.068069
dxz : 0.021949
dyz : 0.021429
dx2y2 : 0.000670
dxy : 0.001438
f0 : 0.000562 f : 0.001758
f+1 : 0.000568
f-1 : 0.000530
f+2 : 0.000032
f-2 : 0.000063
f+3 : 0.000003
f-3 : 0.000001
16 H s : 0.768947 s : 0.768947
pz : 0.120767 p : 0.232781
px : 0.058862
py : 0.053152
dz2 : 0.021951 d : 0.063324
dxz : 0.019480
dyz : 0.020053
dx2y2 : 0.000673
dxy : 0.001167
f0 : 0.000532 f : 0.001666
f+1 : 0.000511
f-1 : 0.000511
f+2 : 0.000044
f-2 : 0.000066
f+3 : 0.000001
f-3 : 0.000002
17 H s : 0.788500 s : 0.788500
pz : 0.118942 p : 0.242111
px : 0.064997
py : 0.058172
dz2 : 0.021133 d : 0.061962
dxz : 0.019108
dyz : 0.020078
dx2y2 : 0.000635
dxy : 0.001008
f0 : 0.000526 f : 0.001622
f+1 : 0.000497
f-1 : 0.000498
f+2 : 0.000037
f-2 : 0.000062
f+3 : 0.000001
f-3 : 0.000001
18 H s : 0.793307 s : 0.793307
pz : 0.068370 p : 0.241649
px : 0.084422
py : 0.088857
dz2 : 0.010346 d : 0.061585
dxz : 0.008798
dyz : 0.011582
dx2y2 : 0.016469
dxy : 0.014390
f0 : 0.000117 f : 0.001629
f+1 : 0.000179
f-1 : 0.000255
f+2 : 0.000152
f-2 : 0.000288
f+3 : 0.000275
f-3 : 0.000363
19 H s : 0.732080 s : 0.732080
pz : 0.120288 p : 0.233370
px : 0.054689
py : 0.058394
dz2 : 0.022477 d : 0.067733
dxz : 0.021683
dyz : 0.021388
dx2y2 : 0.000630
dxy : 0.001555
f0 : 0.000556 f : 0.001733
f+1 : 0.000558
f-1 : 0.000522
f+2 : 0.000026
f-2 : 0.000068
f+3 : 0.000003
f-3 : 0.000001
20 H s : 0.769087 s : 0.769087
pz : 0.120935 p : 0.232534
px : 0.059586
py : 0.052012
dz2 : 0.022120 d : 0.063405
dxz : 0.019283
dyz : 0.020224
dx2y2 : 0.000657
dxy : 0.001120
f0 : 0.000536 f : 0.001670
f+1 : 0.000510
f-1 : 0.000519
f+2 : 0.000039
f-2 : 0.000065
f+3 : 0.000001
f-3 : 0.000002
21 H s : 0.788605 s : 0.788605
pz : 0.119113 p : 0.242348
px : 0.065813
py : 0.057422
dz2 : 0.021161 d : 0.061960
dxz : 0.018982
dyz : 0.020306
dx2y2 : 0.000551
dxy : 0.000959
f0 : 0.000526 f : 0.001621
f+1 : 0.000498
f-1 : 0.000505
f+2 : 0.000032
f-2 : 0.000059
f+3 : 0.000001
f-3 : 0.000001
22 H s : 0.793034 s : 0.793034
pz : 0.068263 p : 0.241583
px : 0.080615
py : 0.092706
dz2 : 0.010326 d : 0.061578
dxz : 0.007376
dyz : 0.012996
dx2y2 : 0.016247
dxy : 0.014632
f0 : 0.000118 f : 0.001629
f+1 : 0.000141
f-1 : 0.000293
f+2 : 0.000166
f-2 : 0.000272
f+3 : 0.000256
f-3 : 0.000384
23 H s : 0.769549 s : 0.769549
pz : 0.065549 p : 0.234887
px : 0.117845
py : 0.051493
dz2 : 0.006855 d : 0.063707
dxz : 0.018560
dyz : 0.000945
dx2y2 : 0.016744
dxy : 0.020602
f0 : 0.000156 f : 0.001698
f+1 : 0.000287
f-1 : 0.000024
f+2 : 0.000320
f-2 : 0.000062
f+3 : 0.000336
f-3 : 0.000512
*****************************
* 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 6.1690 6.0000 -0.1690 3.8170 3.8170 -0.0000
1 C 6.1818 6.0000 -0.1818 3.7850 3.7850 -0.0000
2 C 6.2236 6.0000 -0.2236 3.6549 3.6549 0.0000
3 C 6.1444 6.0000 -0.1444 3.6649 3.6649 -0.0000
4 C 6.1414 6.0000 -0.1414 3.7757 3.7757 -0.0000
5 C 6.2422 6.0000 -0.2422 3.8606 3.8606 -0.0000
6 C 5.9288 6.0000 0.0712 3.6439 3.6439 0.0000
7 C 6.1296 6.0000 -0.1296 3.7957 3.7957 0.0000
8 C 6.2374 6.0000 -0.2374 3.8490 3.8490 -0.0000
9 C 6.1707 6.0000 -0.1707 3.7406 3.7406 -0.0000
10 H 0.8908 1.0000 0.1092 1.0190 1.0190 0.0000
11 H 0.8842 1.0000 0.1158 0.9973 0.9973 -0.0000
12 H 0.8778 1.0000 0.1222 0.9971 0.9971 0.0000
13 H 0.8696 1.0000 0.1304 1.0295 1.0295 -0.0000
14 H 0.8578 1.0000 0.1422 0.9906 0.9906 0.0000
15 H 0.9096 1.0000 0.0904 1.0593 1.0593 -0.0000
16 H 0.8942 1.0000 0.1058 1.0145 1.0145 -0.0000
17 H 0.9043 1.0000 0.0957 1.0425 1.0425 -0.0000
18 H 0.8863 1.0000 0.1137 1.0245 1.0245 -0.0000
19 H 0.9145 1.0000 0.0855 1.0271 1.0271 0.0000
20 H 0.8829 1.0000 0.1171 1.0063 1.0063 0.0000
21 H 0.9031 1.0000 0.0969 1.0421 1.0421 -0.0000
22 H 0.8867 1.0000 0.1133 1.0242 1.0242 -0.0000
23 H 0.8694 1.0000 0.1306 1.0116 1.0116 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9695 B( 0-C , 9-C ) : 1.7666 B( 0-C , 10-H ) : 1.0137
B( 1-C , 2-C ) : 0.8790 B( 1-C , 11-H ) : 0.9771 B( 1-C , 12-H ) : 0.9655
B( 2-C , 3-C ) : 0.7984 B( 2-C , 13-H ) : 0.9794 B( 2-C , 14-H ) : 0.9891
B( 3-C , 4-C ) : 1.0156 B( 3-C , 6-C ) : 0.7463 B( 3-C , 15-H ) : 0.9776
B( 4-C , 5-C ) : 1.7878 B( 4-C , 16-H ) : 0.9952 B( 5-C , 17-H ) : 1.0150
B( 5-C , 18-H ) : 1.0031 B( 6-C , 7-C ) : 0.9971 B( 6-C , 9-C ) : 0.9350
B( 6-C , 19-H ) : 0.9531 B( 7-C , 8-C ) : 1.7786 B( 7-C , 20-H ) : 0.9924
B( 8-C , 21-H ) : 1.0115 B( 8-C , 22-H ) : 1.0040 B( 9-C , 23-H ) : 1.0118
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 56 sec
Total time .... 56.178 sec
Sum of individual times .... 52.703 sec ( 93.8%)
SCF preparation .... 0.623 sec ( 1.1%)
Fock matrix formation .... 47.393 sec ( 84.4%)
Startup .... 0.157 sec ( 0.3% of F)
Split-RI-J .... 31.308 sec ( 66.1% of F)
XC integration .... 18.718 sec ( 39.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.341 sec ( 7.2% of XC)
Density eval. .... 6.957 sec ( 37.2% of XC)
XC-Functional eval. .... 0.098 sec ( 0.5% of XC)
XC-Potential eval. .... 9.532 sec ( 50.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.494 sec ( 0.9%)
Total Energy calculation .... 0.193 sec ( 0.3%)
Population analysis .... 0.195 sec ( 0.3%)
Orbital Transformation .... 0.517 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.112 sec ( 3.8%)
SOSCF solution .... 1.176 sec ( 2.1%)
Finished LeanSCF after 56.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 151.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ( 24 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.1381, 0.0428, -0.0202)
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 ( 19.8 sec)
DFT XC-terms ... done ( 28.5 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 37 NV=1145
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 ( 1.2 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 6.4 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 57.3 sec)
Property integrals calculated in 57.5 sec
Maximum memory used throughout the entire PROPINT-calculation: 321.6 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.662150652424
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ... 0.138085 0.042849 -0.020160
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 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 ... 1182
Dimension of the CPSCF-problem ... 42365
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 1.4602e-01 ( 1.8 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.5584e-03 ( 1.7 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.1210e-05 ( 1.7 sec 3/ 3 done)
CP-SCF equations solved in 5.2 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 185.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ... 0.138085 0.042849 -0.020160
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 ( 24 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 : -389.6621506524243728 Eh
Basis : AO
X Y Z
Electronic contribution: 1.677060268 0.776609046 -0.232152703
Nuclear contribution : -1.796021713 -0.557316396 0.262214014
-----------------------------------------
Total Dipole Moment : -0.118961445 0.219292650 0.030061311
-----------------------------------------
Magnitude (a.u.) : 0.251286239
Magnitude (Debye) : 0.638718861
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.055175 0.039383 0.024755
Rotational constants in MHz : 1654.102512 1180.685259 742.137443
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.217718 0.125019 -0.010680
x,y,z [Debye]: 0.553394 0.317773 -0.027145
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.6 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.540 2.043 -8.210
-1.982 262.852 12.078
-7.974 13.346 224.955
Paramagnetic contribution to the shielding tensor (ppm):
-291.114 -61.879 17.003
-53.996 -241.969 -43.285
19.018 -46.467 -86.783
Total shielding tensor (ppm):
-25.574 -59.837 8.793
-55.977 20.883 -31.207
11.044 -33.122 138.172
Diagonalized sT*s matrix:
sDSO 269.039 264.484 219.824 iso= 251.116
sPSO -222.043 -328.121 -69.703 iso= -206.622
--------------- --------------- ---------------
Total 46.996 -63.636 150.121 iso= 44.494
Orientation:
X -0.6436673 0.7497398 0.1535665
Y 0.6891082 0.6550779 -0.3098432
Z 0.3328998 0.0936120 0.9383041
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
245.470 1.860 -0.689
-0.558 246.384 5.497
-0.589 7.719 229.852
Paramagnetic contribution to the shielding tensor (ppm):
-91.514 5.119 5.076
4.602 -104.408 -12.089
2.809 -10.826 -80.042
Total shielding tensor (ppm):
153.956 6.979 4.387
4.043 141.976 -6.592
2.220 -3.108 149.810
Diagonalized sT*s matrix:
sDSO 247.815 228.549 245.341 iso= 240.569
sPSO -110.602 -76.493 -88.868 iso= -91.988
--------------- --------------- ---------------
Total 137.213 152.056 156.473 iso= 148.581
Orientation:
X -0.3630839 -0.1183453 -0.9242102
Y 0.8369970 -0.4772501 -0.2677094
Z 0.4093973 0.8707621 -0.2723365
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.933 -4.903 4.338
-3.793 256.891 1.564
1.831 2.229 235.621
Paramagnetic contribution to the shielding tensor (ppm):
-111.879 0.179 -0.204
6.834 -99.297 -2.966
-4.432 -2.921 -95.267
Total shielding tensor (ppm):
139.054 -4.724 4.135
3.041 157.594 -1.402
-2.601 -0.693 140.354
Diagonalized sT*s matrix:
sDSO 246.073 240.524 256.848 iso= 247.815
sPSO -107.376 -99.914 -99.153 iso= -102.148
--------------- --------------- ---------------
Total 138.697 140.609 157.695 iso= 145.667
Orientation:
X -0.9136595 0.4050435 0.0341469
Y -0.0041748 0.0746512 -0.9972010
Z 0.4064589 0.9112447 0.0665148
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
258.161 3.047 -2.370
2.529 259.890 1.950
2.469 6.382 226.647
Paramagnetic contribution to the shielding tensor (ppm):
-133.421 -3.491 6.299
3.099 -134.598 0.143
6.824 2.805 -94.477
Total shielding tensor (ppm):
124.741 -0.444 3.929
5.628 125.292 2.093
9.293 9.187 132.170
Diagonalized sT*s matrix:
sDSO 247.132 254.462 243.103 iso= 248.233
sPSO -126.431 -131.811 -104.253 iso= -120.832
--------------- --------------- ---------------
Total 120.701 122.651 138.850 iso= 127.401
Orientation:
X 0.7660730 0.4501901 0.4587602
Y 0.2571933 -0.8688132 0.4231019
Z -0.5890533 0.2061369 0.7813602
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.723 18.635 1.206
16.230 264.844 -1.837
3.764 -8.053 260.088
Paramagnetic contribution to the shielding tensor (ppm):
-170.117 -74.232 -60.896
-74.652 -204.559 -21.243
-58.331 -6.110 -321.455
Total shielding tensor (ppm):
86.606 -55.597 -59.690
-58.422 60.285 -23.080
-54.566 -14.163 -61.367
Diagonalized sT*s matrix:
sDSO 278.005 261.668 241.982 iso= 260.552
sPSO -241.612 -350.587 -103.932 iso= -232.044
--------------- --------------- ---------------
Total 36.393 -88.919 138.050 iso= 28.508
Orientation:
X 0.4818095 0.3142787 -0.8179783
Y 0.8168458 0.1768327 0.5490839
Z -0.3172107 0.9327160 0.1715175
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
246.888 20.540 -1.497
17.365 256.566 -8.756
-0.925 -9.585 258.338
Paramagnetic contribution to the shielding tensor (ppm):
-146.098 -72.914 -53.202
-70.504 -174.905 -22.010
-55.526 -23.876 -257.599
Total shielding tensor (ppm):
100.790 -52.374 -54.698
-53.139 81.662 -30.766
-56.451 -33.461 0.740
Diagonalized sT*s matrix:
sDSO 255.505 274.517 231.770 iso= 253.931
sPSO -300.777 -195.104 -82.719 iso= -192.867
--------------- --------------- ---------------
Total -45.273 79.413 149.051 iso= 61.064
Orientation:
X 0.4268328 -0.3871352 0.8172760
Y 0.3575591 -0.7578493 -0.5457252
Z 0.8306414 0.5251579 -0.1850513
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.344 0.735 -5.300
5.103 255.399 -0.267
-0.547 -6.848 224.550
Paramagnetic contribution to the shielding tensor (ppm):
-127.826 -2.837 9.978
-9.120 -135.721 -12.540
6.606 -2.449 -95.386
Total shielding tensor (ppm):
125.518 -2.102 4.677
-4.017 119.678 -12.807
6.059 -9.297 129.163
Diagonalized sT*s matrix:
sDSO 242.671 254.101 236.521 iso= 244.431
sPSO -130.290 -131.344 -97.300 iso= -119.644
--------------- --------------- ---------------
Total 112.381 122.757 139.221 iso= 124.787
Orientation:
X -0.0368296 0.9094788 0.4141159
Y 0.8331520 0.2567712 -0.4898228
Z 0.5518165 -0.3269815 0.7671908
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
251.778 -15.867 0.481
-11.462 268.077 2.400
3.127 8.805 258.234
Paramagnetic contribution to the shielding tensor (ppm):
-153.890 68.521 -58.519
65.972 -218.735 29.786
-56.044 14.365 -317.103
Total shielding tensor (ppm):
97.888 52.654 -58.038
54.510 49.342 32.187
-52.917 23.170 -58.868
Diagonalized sT*s matrix:
sDSO 276.385 258.717 242.986 iso= 259.363
sPSO -237.234 -347.693 -104.801 iso= -229.909
--------------- --------------- ---------------
Total 39.152 -88.976 138.185 iso= 29.454
Orientation:
X -0.3922266 0.3115319 -0.8655092
Y 0.8562893 -0.2200771 -0.4672631
Z 0.3360461 0.9243992 0.1804414
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
242.707 -18.733 -0.581
-15.569 259.442 9.693
-0.850 9.430 257.819
Paramagnetic contribution to the shielding tensor (ppm):
-132.281 69.270 -50.265
65.885 -188.381 27.164
-51.623 29.790 -259.367
Total shielding tensor (ppm):
110.426 50.538 -50.846
50.316 71.061 36.858
-52.473 39.220 -1.548
Diagonalized sT*s matrix:
sDSO 254.294 274.135 231.539 iso= 253.323
sPSO -301.515 -195.673 -82.842 iso= -193.343
--------------- --------------- ---------------
Total -47.221 78.461 148.698 iso= 59.979
Orientation:
X 0.3857932 0.3246324 0.8635841
Y -0.3958919 -0.7872349 0.4727905
Z 0.8333266 -0.5242853 -0.1751905
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.069 4.876 -6.664
5.465 271.892 12.067
-9.715 10.828 232.244
Paramagnetic contribution to the shielding tensor (ppm):
-313.913 -43.268 32.271
-51.909 -220.158 -33.306
37.779 -33.377 -107.137
Total shielding tensor (ppm):
-51.845 -38.392 25.607
-46.444 51.734 -21.239
28.064 -22.549 125.107
Diagonalized sT*s matrix:
sDSO 274.449 264.821 226.934 iso= 255.402
sPSO -226.088 -326.808 -88.313 iso= -213.736
--------------- --------------- ---------------
Total 48.360 -61.986 138.622 iso= 41.665
Orientation:
X -0.0367992 0.9708073 0.2370209
Y 0.9392781 0.1145771 -0.3234635
Z 0.3411779 -0.2107254 0.9160745
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.578 11.835 0.309
7.702 38.565 5.281
-0.849 6.283 15.064
Paramagnetic contribution to the shielding tensor (ppm):
-6.816 -12.536 -0.949
-8.127 -12.235 -4.364
0.314 -5.478 8.596
Total shielding tensor (ppm):
25.763 -0.701 -0.640
-0.425 26.330 0.918
-0.535 0.805 23.660
Diagonalized sT*s matrix:
sDSO 13.386 43.009 29.813 iso= 28.736
sPSO 9.949 -17.592 -2.811 iso= -3.485
--------------- --------------- ---------------
Total 23.335 25.417 27.002 iso= 25.251
Orientation:
X 0.1751614 -0.8445674 0.5059884
Y -0.2430626 -0.5351216 -0.8090522
Z 0.9540645 0.0187278 -0.2990154
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
23.321 -5.354 0.664
-7.349 38.551 -3.863
-2.571 -1.670 22.108
Paramagnetic contribution to the shielding tensor (ppm):
3.832 3.484 0.083
5.820 -3.857 3.193
3.752 0.125 3.017
Total shielding tensor (ppm):
27.154 -1.869 0.747
-1.529 34.694 -0.669
1.182 -1.545 25.125
Diagonalized sT*s matrix:
sDSO 22.840 20.281 40.860 iso= 27.994
sPSO 1.882 6.747 -5.637 iso= 0.997
--------------- --------------- ---------------
Total 24.722 27.028 35.223 iso= 28.991
Orientation:
X -0.3369513 -0.9162000 0.2168903
Y 0.0402244 -0.2441593 -0.9689005
Z 0.9406625 -0.3177480 0.1191234
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.154 0.167 -4.230
-3.113 26.826 3.920
-1.211 4.859 34.629
Paramagnetic contribution to the shielding tensor (ppm):
1.645 -0.556 2.698
3.244 0.339 -1.025
-0.841 -1.642 -1.945
Total shielding tensor (ppm):
26.798 -0.389 -1.532
0.131 27.165 2.895
-2.052 3.216 32.684
Diagonalized sT*s matrix:
sDSO 24.936 24.308 37.366 iso= 28.870
sPSO 0.508 2.478 -2.948 iso= 0.013
--------------- --------------- ---------------
Total 25.444 26.785 34.419 iso= 28.883
Orientation:
X -0.5038779 0.8352779 -0.2200408
Y 0.7416723 0.5489522 0.3854525
Z -0.4427519 -0.0310228 0.8961073
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.029 -2.508 3.936
-1.814 28.974 -3.506
-1.077 -6.510 36.083
Paramagnetic contribution to the shielding tensor (ppm):
-2.610 1.683 -0.658
0.685 0.248 1.800
4.144 5.343 -3.820
Total shielding tensor (ppm):
27.419 -0.825 3.278
-1.128 29.223 -1.706
3.067 -1.167 32.263
Diagonalized sT*s matrix:
sDSO 30.051 26.493 38.542 iso= 31.695
sPSO -4.220 2.177 -4.139 iso= -2.061
--------------- --------------- ---------------
Total 25.831 28.670 34.404 iso= 29.635
Orientation:
X -0.9014629 0.0650602 0.4279390
Y -0.0791936 0.9471633 -0.3108216
Z 0.4255502 0.3140842 0.8486803
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
42.962 -4.710 -5.441
-4.775 25.216 0.348
-3.987 -1.299 25.355
Paramagnetic contribution to the shielding tensor (ppm):
-9.049 3.858 3.587
4.374 3.608 0.456
2.015 2.410 0.205
Total shielding tensor (ppm):
33.912 -0.852 -1.853
-0.401 28.824 0.804
-1.973 1.111 25.560
Diagonalized sT*s matrix:
sDSO 24.823 23.662 45.049 iso= 31.178
sPSO 0.150 5.213 -10.599 iso= -1.746
--------------- --------------- ---------------
Total 24.973 28.874 34.450 iso= 29.432
Orientation:
X 0.1891246 0.1889894 -0.9635948
Y -0.2053582 0.9672173 0.1493943
Z 0.9602395 0.1696280 0.2217351
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.534 2.117 -0.222
-0.806 34.558 -1.237
2.674 3.017 37.837
Paramagnetic contribution to the shielding tensor (ppm):
-9.204 -2.473 0.125
1.193 -5.376 0.045
-3.856 -4.999 -6.664
Total shielding tensor (ppm):
27.330 -0.356 -0.097
0.387 29.182 -1.193
-1.183 -1.982 31.172
Diagonalized sT*s matrix:
sDSO 37.359 35.436 36.133 iso= 36.309
sPSO -10.173 -7.055 -4.015 iso= -7.081
--------------- --------------- ---------------
Total 27.186 28.380 32.118 iso= 29.228
Orientation:
X 0.9601227 -0.2480469 -0.1289853
Y 0.1589676 0.8638691 -0.4779744
Z 0.2299865 0.4384096 0.8688517
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.850 3.758 4.589
5.190 30.060 0.748
4.936 -3.912 41.885
Paramagnetic contribution to the shielding tensor (ppm):
-4.342 -2.326 -5.040
-3.589 -2.808 -1.006
-4.706 4.539 -18.974
Total shielding tensor (ppm):
26.509 1.433 -0.451
1.601 27.252 -0.258
0.230 0.627 22.911
Diagonalized sT*s matrix:
sDSO 42.546 25.531 34.719 iso= 34.265
sPSO -19.652 -0.195 -6.276 iso= -8.708
--------------- --------------- ---------------
Total 22.894 25.335 28.443 iso= 25.557
Orientation:
X 0.0632596 -0.7838559 -0.6177120
Y -0.0536025 0.6153896 -0.7863984
Z 0.9965566 0.0828582 -0.0030873
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.193 5.546 0.770
4.082 28.332 -3.966
1.234 -2.722 41.386
Paramagnetic contribution to the shielding tensor (ppm):
0.011 -4.226 -3.606
-2.943 -0.841 0.386
-2.891 0.959 -16.544
Total shielding tensor (ppm):
26.205 1.320 -2.836
1.139 27.492 -3.580
-1.658 -1.764 24.841
Diagonalized sT*s matrix:
sDSO 37.064 21.943 36.905 iso= 31.970
sPSO -14.440 3.575 -6.509 iso= -5.791
--------------- --------------- ---------------
Total 22.624 25.518 30.396 iso= 26.179
Orientation:
X 0.4130114 0.7740071 0.4799319
Y 0.3741656 -0.6246584 0.6854210
Z 0.8303142 -0.1035127 -0.5475979
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.081 14.498 4.415
15.010 31.701 1.582
5.276 0.719 27.437
Paramagnetic contribution to the shielding tensor (ppm):
0.348 -12.649 -5.203
-12.913 -3.813 -2.525
-7.087 -3.053 -3.391
Total shielding tensor (ppm):
26.429 1.849 -0.788
2.097 27.888 -0.943
-1.811 -2.334 24.046
Diagonalized sT*s matrix:
sDSO 31.738 13.602 39.879 iso= 28.406
sPSO -8.431 11.461 -9.886 iso= -2.285
--------------- --------------- ---------------
Total 23.307 25.063 29.993 iso= 26.121
Orientation:
X 0.2368567 0.8000730 0.5511643
Y 0.2182634 -0.5966257 0.7722686
Z 0.9467101 -0.0626180 -0.3159415
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.601 0.618 -0.676
4.536 33.867 1.779
-0.413 -2.545 36.797
Paramagnetic contribution to the shielding tensor (ppm):
-6.648 -0.620 -0.003
-5.508 -5.901 -1.056
-0.484 4.727 -6.057
Total shielding tensor (ppm):
26.953 -0.002 -0.679
-0.972 27.966 0.723
-0.897 2.182 30.741
Diagonalized sT*s matrix:
sDSO 34.950 33.612 35.703 iso= 34.755
sPSO -8.210 -6.237 -4.159 iso= -6.202
--------------- --------------- ---------------
Total 26.740 27.375 31.544 iso= 28.553
Orientation:
X 0.9543299 -0.2223500 -0.1995367
Y 0.2866291 0.8697882 0.4016369
Z 0.0842507 -0.4404871 0.8937969
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.249 -3.166 4.081
-2.584 30.945 -0.922
6.579 3.470 41.077
Paramagnetic contribution to the shielding tensor (ppm):
-2.398 1.386 -4.575
0.794 -3.674 1.832
-6.449 -4.117 -18.079
Total shielding tensor (ppm):
26.852 -1.780 -0.494
-1.790 27.271 0.911
0.130 -0.647 22.999
Diagonalized sT*s matrix:
sDSO 41.474 26.996 32.802 iso= 33.757
sPSO -18.483 -1.730 -3.937 iso= -8.050
--------------- --------------- ---------------
Total 22.991 25.266 28.865 iso= 25.707
Orientation:
X 0.0466282 -0.7468566 0.6633484
Y -0.0288554 -0.6648006 -0.7464633
Z 0.9984955 0.0156650 -0.0525493
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.097 -5.115 1.003
-3.252 28.821 4.130
0.073 2.378 40.961
Paramagnetic contribution to the shielding tensor (ppm):
2.174 3.890 -3.643
2.243 -1.460 -0.348
-1.663 -0.440 -16.059
Total shielding tensor (ppm):
26.270 -1.225 -2.639
-1.009 27.362 3.782
-1.590 1.938 24.901
Diagonalized sT*s matrix:
sDSO 35.788 21.570 36.521 iso= 31.293
sPSO -13.204 4.016 -6.157 iso= -5.115
--------------- --------------- ---------------
Total 22.584 25.586 30.363 iso= 26.178
Orientation:
X 0.3603688 -0.8096305 0.4632848
Y -0.4334086 -0.5851180 -0.6854151
Z 0.8260092 0.0462106 -0.5617591
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
23.253 -13.438 3.827
-13.824 34.179 -1.777
5.197 -0.986 26.844
Paramagnetic contribution to the shielding tensor (ppm):
2.930 11.809 -4.614
11.908 -6.128 2.890
-6.854 3.538 -2.823
Total shielding tensor (ppm):
26.184 -1.629 -0.786
-1.915 28.051 1.113
-1.657 2.552 24.021
Diagonalized sT*s matrix:
sDSO 31.181 13.814 39.281 iso= 28.092
sPSO -7.981 11.304 -9.344 iso= -2.007
--------------- --------------- ---------------
Total 23.200 25.118 29.937 iso= 26.085
Orientation:
X 0.2137335 -0.8420994 0.4951632
Y -0.2598395 -0.5376227 -0.8021504
Z 0.9417013 0.0427835 -0.3337187
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
44.899 -0.019 -5.994
5.204 28.888 1.931
-6.521 2.798 19.405
Paramagnetic contribution to the shielding tensor (ppm):
-20.043 0.910 5.477
-5.661 -1.077 -0.860
6.033 -2.404 4.447
Total shielding tensor (ppm):
24.856 0.890 -0.517
-0.457 27.811 1.071
-0.487 0.395 23.853
Diagonalized sT*s matrix:
sDSO 17.887 45.796 29.509 iso= 31.064
sPSO 5.623 -20.733 -1.563 iso= -5.557
--------------- --------------- ---------------
Total 23.510 25.063 27.947 iso= 25.507
Orientation:
X 0.3718377 -0.9278607 -0.0284836
Y -0.1748545 -0.0398721 -0.9837866
Z 0.9116812 0.3707894 -0.1770666
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 44.494 158.441
1 C 148.581 11.838
2 C 145.667 18.042
3 C 127.401 17.174
4 C 28.508 164.313
5 C 61.064 131.981
6 C 124.787 21.652
7 C 29.454 163.097
8 C 59.979 133.077
9 C 41.665 145.435
10 H 25.251 2.626
11 H 28.991 9.348
12 H 28.883 8.304
13 H 29.635 7.153
14 H 29.432 7.526
15 H 29.228 4.334
16 H 25.557 4.328
17 H 26.179 6.325
18 H 26.121 5.808
19 H 28.553 4.486
20 H 25.707 4.737
21 H 26.178 6.278
22 H 26.085 5.778
23 H 25.507 3.660
NMR shielding tensor and spin rotation calculation done in 2.7 sec
Maximum memory used throughout the entire PROP-calculation: 143.2 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
4. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 131.241 sec (= 2.187 min)
Startup calculation ... 4.331 sec (= 0.072 min) 3.3 %
SCF iterations ... 58.374 sec (= 0.973 min) 44.5 %
Property integrals ... 58.357 sec (= 0.973 min) 44.5 %
SCF Response ... 6.513 sec (= 0.109 min) 5.0 %
Property calculations ... 3.667 sec (= 0.061 min) 2.8 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 11 seconds 913 msec
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