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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 13:01:47 2026
* Host name: algochem-pc1
* Process ID: 41482
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.624571 0.798448 -0.178190
C 1.983769 -0.195257 0.461494
C 0.532733 -0.591080 0.338001
C 0.447635 -1.963595 -0.373672
C -0.960298 -2.387293 -0.685828
C -2.005204 -1.538924 -0.638636
C -1.863510 -0.081564 -0.298926
C -0.402917 0.433488 -0.344901
C -0.350714 1.802248 0.285190
C -0.379182 2.968514 -0.381652
H 3.705045 0.955948 -0.034310
H 2.105768 1.498465 -0.849792
H 2.574552 -0.855532 1.124539
H 0.140098 -0.743090 1.372457
H 0.947860 -2.736694 0.250457
H 1.047975 -1.923933 -1.312841
H -1.124269 -3.442078 -0.965109
H -3.020748 -1.910520 -0.858426
H -2.483136 0.536619 -0.983875
H -2.292033 0.109092 0.714067
H -0.107143 0.517595 -1.415329
H -0.344881 1.815440 1.391960
H -0.385507 2.997841 -1.484856
H -0.390463 3.935866 0.143974
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.959720 1.508848 -0.336730
1 C 6.0000 0 12.011 3.748780 -0.368982 0.872097
2 C 6.0000 0 12.011 1.006719 -1.116979 0.638729
3 C 6.0000 0 12.011 0.845908 -3.710657 -0.706138
4 C 6.0000 0 12.011 -1.814700 -4.511330 -1.296027
5 C 6.0000 0 12.011 -3.789286 -2.908145 -1.206847
6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888
7 C 6.0000 0 12.011 -0.761403 0.819174 -0.651768
8 C 6.0000 0 12.011 -0.662753 3.405755 0.538931
9 C 6.0000 0 12.011 -0.716550 5.609678 -0.721218
10 H 1.0000 0 1.008 7.001520 1.806480 -0.064837
11 H 1.0000 0 1.008 3.979325 2.831688 -1.605874
12 H 1.0000 0 1.008 4.865198 -1.616721 2.125071
13 H 1.0000 0 1.008 0.264747 -1.404237 2.593568
14 H 1.0000 0 1.008 1.791196 -5.171602 0.473295
15 H 1.0000 0 1.008 1.980386 -3.635706 -2.480910
16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823792
17 H 1.0000 0 1.008 -5.708386 -3.610360 -1.622190
18 H 1.0000 0 1.008 -4.692447 1.014063 -1.859254
19 H 1.0000 0 1.008 -4.331315 0.206154 1.349391
20 H 1.0000 0 1.008 -0.202471 0.978113 -2.674584
21 H 1.0000 0 1.008 -0.651731 3.430684 2.630423
22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971
23 H 1.0000 0 1.008 -0.737868 7.437709 0.272071
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344348336587 0.00000000 0.00000000
C 2 1 0 1.509116245249 127.82535509 0.00000000
C 3 2 1 1.548391925114 108.84146228 110.73375783
C 4 3 2 1.503075745273 113.37840412 186.32334542
C 5 4 3 1.346768574723 122.81336250 14.50002751
C 6 5 4 1.503122830422 123.06107134 1.35582192
C 3 2 1 1.546459068559 116.36613541 345.06227705
C 8 3 2 1.507728012305 113.32632899 305.81582009
C 9 8 3 1.343750372184 125.43648907 140.51123007
H 1 2 3 1.101331816065 120.74251019 182.89256932
H 1 2 3 1.100104358460 122.41498834 3.93561042
H 2 1 3 1.106623829826 118.14210660 176.35772405
H 3 2 1 1.116856525817 107.33322803 225.74432366
H 4 3 2 1.112404657967 109.47827507 63.09980047
H 4 3 2 1.115356266134 109.02097627 309.01087683
H 5 4 3 1.103383778215 117.46704602 194.39821333
H 6 5 4 1.103503895440 119.66415099 181.21864168
H 7 6 5 1.111414294476 110.33093491 136.68403144
H 7 6 5 1.116304837360 109.54166913 251.18366027
H 8 3 2 1.113720049972 108.28716081 66.74686999
H 9 8 3 1.106863986971 115.39614887 316.99878060
H 10 9 8 1.103611863007 121.28236944 356.34546070
H 10 9 8 1.100990392665 121.72681805 176.75909750
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540450184743 0.00000000 0.00000000
C 2 1 0 2.851816407772 127.82535509 0.00000000
C 3 2 1 2.926036686440 108.84146228 110.73375783
C 4 3 2 2.840401517106 113.37840412 186.32334542
C 5 4 3 2.545023771998 122.81336250 14.50002751
C 6 5 4 2.840490495142 123.06107134 1.35582192
C 3 2 1 2.922384116895 116.36613541 345.06227705
C 8 3 2 2.849193027698 113.32632899 305.81582009
C 9 8 3 2.539320195782 125.43648907 140.51123007
H 1 2 3 2.081215514936 120.74251019 182.89256932
H 1 2 3 2.078895956222 122.41498834 3.93561042
H 2 1 3 2.091215971642 118.14210660 176.35772405
H 3 2 1 2.110552964678 107.33322803 225.74432366
H 4 3 2 2.102140153656 109.47827507 63.09980047
H 4 3 2 2.107717884747 109.02097627 309.01087683
H 5 4 3 2.085093161437 117.46704602 194.39821333
H 6 5 4 2.085320150098 119.66415099 181.21864168
H 7 6 5 2.100268637885 110.33093491 136.68403144
H 7 6 5 2.109510424582 109.54166913 251.18366027
H 8 3 2 2.104625884304 108.28716081 66.74686999
H 9 8 3 2.091669802875 115.39614887 316.99878060
H 10 9 8 2.085524179230 121.28236944 356.34546070
H 10 9 8 2.080570318216 121.72681805 176.75909750
---------------------
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 ... 50149
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 90386
la=0 lb=0: 5129 shell pairs
la=1 lb=0: 12155 shell pairs
la=1 lb=1: 6951 shell pairs
la=2 lb=0: 6138 shell pairs
la=2 lb=1: 6970 shell pairs
la=2 lb=2: 1798 shell pairs
la=3 lb=0: 2970 shell pairs
la=3 lb=1: 3237 shell pairs
la=3 lb=2: 1660 shell pairs
la=3 lb=3: 401 shell pairs
la=4 lb=0: 910 shell pairs
la=4 lb=1: 1026 shell pairs
la=4 lb=2: 518 shell pairs
la=4 lb=3: 240 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 = 70.74
MB left = 4025.26
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= 510.626015616520 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.931e-06
Time for diagonalization ... 0.103 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.069 sec
Total time needed ... 0.179 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 ... 109333
Total number of batches ... 1720
Average number of points per batch ... 63
Average number of grid points per atom ... 4556
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: 128.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 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 .... 510.6260156165 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 73.992229259
EX = -55.176523251
EC = -2.413953765
EX+EC = -57.590477016
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: 122.5 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 -389.3963847707472041 0.00e+00 1.08e-03 2.13e-02 1.56e-01 0.700 5.2
2 -389.5223260600238291 -1.26e-01 8.18e-04 1.71e-02 7.97e-02 0.700 4.8
***Turning on AO-DIIS***
3 -389.5703194022482876 -4.80e-02 4.65e-04 1.03e-02 2.79e-02 0.700 4.5
4 -389.5978399907895664 -2.75e-02 1.04e-03 2.95e-02 1.45e-02 0.000 4.4
5 -389.6586986936162020 -6.09e-02 1.17e-04 2.52e-03 5.94e-03 0.000 4.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6591731215002028 -4.74e-04 5.18e-05 8.06e-04 1.27e-03 4.5
*** Restarting incremental Fock matrix formation ***
7 -389.6592034331231389 -3.03e-05 6.29e-05 1.61e-03 2.89e-04 5.0
8 -389.6591977993637101 5.63e-06 1.76e-05 5.30e-04 8.49e-04 4.1
9 -389.6592084665584252 -1.07e-05 1.70e-05 3.57e-04 1.49e-04 3.8
10 -389.6592081130216911 3.54e-07 4.45e-06 1.17e-04 7.98e-05 3.7
11 -389.6592092667157203 -1.15e-06 3.53e-06 7.14e-05 1.73e-05 3.6
12 -389.6592093549626270 -8.82e-08 1.75e-06 6.93e-05 3.01e-05 3.5
13 -389.6592091904277595 1.65e-07 2.37e-06 9.33e-05 1.14e-05 3.4
14 -389.6592091702134439 2.02e-08 1.61e-06 6.60e-05 1.39e-05 3.4
15 -389.6592094585715813 -2.88e-07 4.64e-06 2.08e-04 1.19e-06 3.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.65920933988639 Eh -10603.16614 eV
Components:
Nuclear Repulsion : 510.62601561651979 Eh 13894.84028 eV
Electronic Energy : -900.28522495640618 Eh -24498.00643 eV
One Electron Energy: -1536.13446536666970 Eh -41800.34389 eV
Two Electron Energy: 635.84924041026352 Eh 17302.33747 eV
Virial components:
Potential Energy : -777.08627373486195 Eh -21145.59253 eV
Kinetic Energy : 387.42706439497556 Eh 10542.42639 eV
Virial Ratio : 2.00576145847838
DFT components:
N(Alpha) : 37.000041976015 electrons
N(Beta) : 37.000041976015 electrons
N(Total) : 74.000083952030 electrons
E(X) : -57.107396204575 Eh
E(C) : -2.412364898655 Eh
E(XC) : -59.519761103230 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.8836e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0817e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.6357e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2724e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1937e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.8771e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.003600 -272.2118
1 2.0000 -10.001977 -272.1676
2 2.0000 -9.997007 -272.0324
3 2.0000 -9.996647 -272.0226
4 2.0000 -9.993626 -271.9404
5 2.0000 -9.992144 -271.9001
6 2.0000 -9.987788 -271.7815
7 2.0000 -9.987169 -271.7647
8 2.0000 -9.983612 -271.6679
9 2.0000 -9.981672 -271.6151
10 2.0000 -0.789413 -21.4810
11 2.0000 -0.724861 -19.7245
12 2.0000 -0.721615 -19.6361
13 2.0000 -0.673174 -18.3180
14 2.0000 -0.659233 -17.9386
15 2.0000 -0.575748 -15.6669
16 2.0000 -0.573464 -15.6047
17 2.0000 -0.516645 -14.0586
18 2.0000 -0.494869 -13.4661
19 2.0000 -0.475900 -12.9499
20 2.0000 -0.442614 -12.0441
21 2.0000 -0.426666 -11.6102
22 2.0000 -0.406293 -11.0558
23 2.0000 -0.397849 -10.8260
24 2.0000 -0.379372 -10.3232
25 2.0000 -0.372121 -10.1259
26 2.0000 -0.363096 -9.8803
27 2.0000 -0.355240 -9.6666
28 2.0000 -0.339342 -9.2340
29 2.0000 -0.325528 -8.8581
30 2.0000 -0.321050 -8.7362
31 2.0000 -0.298830 -8.1316
32 2.0000 -0.285779 -7.7764
33 2.0000 -0.278540 -7.5795
34 2.0000 -0.234126 -6.3709
35 2.0000 -0.221510 -6.0276
36 2.0000 -0.216749 -5.8981
37 0.0000 -0.026582 -0.7233
38 0.0000 -0.021981 -0.5981
39 0.0000 -0.017076 -0.4647
40 0.0000 -0.003931 -0.1070
41 0.0000 0.002917 0.0794
42 0.0000 0.010142 0.2760
43 0.0000 0.011522 0.3135
44 0.0000 0.029217 0.7950
45 0.0000 0.033062 0.8997
46 0.0000 0.039101 1.0640
47 0.0000 0.043343 1.1794
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.221836
1 C : -0.131604
2 C : -0.139738
3 C : -0.114902
4 C : -0.199580
5 C : -0.183175
6 C : -0.146926
7 C : -0.149745
8 C : -0.105947
9 C : -0.269340
10 H : 0.127241
11 H : 0.081763
12 H : 0.108112
13 H : 0.141311
14 H : 0.117476
15 H : 0.131835
16 H : 0.114184
17 H : 0.111491
18 H : 0.127546
19 H : 0.128132
20 H : 0.128372
21 H : 0.119418
22 H : 0.105059
23 H : 0.120853
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.239631 s : 3.239631
pz : 0.968199 p : 2.917553
px : 0.992779
py : 0.956574
dz2 : 0.009313 d : 0.058677
dxz : 0.008256
dyz : 0.009308
dx2y2 : 0.019191
dxy : 0.012610
f0 : 0.000584 f : 0.005506
f+1 : 0.000456
f-1 : 0.000959
f+2 : 0.000759
f-2 : 0.001031
f+3 : 0.000837
f-3 : 0.000879
g0 : 0.000038 g : 0.000468
g+1 : 0.000021
g-1 : 0.000034
g+2 : 0.000020
g-2 : 0.000078
g+3 : 0.000093
g-3 : 0.000054
g+4 : 0.000070
g-4 : 0.000058
1 C s : 3.236652 s : 3.236652
pz : 0.951124 p : 2.809240
px : 0.913019
py : 0.945097
dz2 : 0.007711 d : 0.076743
dxz : 0.025259
dyz : 0.011115
dx2y2 : 0.011351
dxy : 0.021307
f0 : 0.000954 f : 0.008395
f+1 : 0.000542
f-1 : 0.001074
f+2 : 0.001331
f-2 : 0.001409
f+3 : 0.001472
f-3 : 0.001613
g0 : 0.000043 g : 0.000574
g+1 : 0.000039
g-1 : 0.000038
g+2 : 0.000027
g-2 : 0.000089
g+3 : 0.000096
g-3 : 0.000075
g+4 : 0.000083
g-4 : 0.000085
2 C s : 3.426240 s : 3.426240
pz : 0.999883 p : 2.583720
px : 0.789428
py : 0.794408
dz2 : 0.034725 d : 0.120064
dxz : 0.028041
dyz : 0.014473
dx2y2 : 0.019857
dxy : 0.022969
f0 : 0.000900 f : 0.009193
f+1 : 0.001015
f-1 : 0.001420
f+2 : 0.001201
f-2 : 0.001092
f+3 : 0.001923
f-3 : 0.001642
g0 : 0.000046 g : 0.000521
g+1 : 0.000069
g-1 : 0.000044
g+2 : 0.000053
g-2 : 0.000039
g+3 : 0.000054
g-3 : 0.000063
g+4 : 0.000076
g-4 : 0.000078
3 C s : 3.241574 s : 3.241574
pz : 0.987746 p : 2.762502
px : 0.904901
py : 0.869855
dz2 : 0.019195 d : 0.103139
dxz : 0.031149
dyz : 0.013834
dx2y2 : 0.010824
dxy : 0.028137
f0 : 0.000744 f : 0.007227
f+1 : 0.000843
f-1 : 0.000968
f+2 : 0.000969
f-2 : 0.000996
f+3 : 0.001471
f-3 : 0.001236
g0 : 0.000033 g : 0.000460
g+1 : 0.000049
g-1 : 0.000034
g+2 : 0.000084
g-2 : 0.000024
g+3 : 0.000070
g-3 : 0.000053
g+4 : 0.000058
g-4 : 0.000056
4 C s : 3.268273 s : 3.268273
pz : 0.973988 p : 2.836779
px : 0.890588
py : 0.972203
dz2 : 0.004985 d : 0.085545
dxz : 0.024215
dyz : 0.011237
dx2y2 : 0.029439
dxy : 0.015668
f0 : 0.001134 f : 0.008398
f+1 : 0.000782
f-1 : 0.000658
f+2 : 0.000591
f-2 : 0.001131
f+3 : 0.002268
f-3 : 0.001834
g0 : 0.000024 g : 0.000585
g+1 : 0.000057
g-1 : 0.000035
g+2 : 0.000021
g-2 : 0.000046
g+3 : 0.000035
g-3 : 0.000082
g+4 : 0.000148
g-4 : 0.000138
5 C s : 3.258421 s : 3.258421
pz : 0.969804 p : 2.833324
px : 0.951556
py : 0.911963
dz2 : 0.007797 d : 0.082476
dxz : 0.012446
dyz : 0.019515
dx2y2 : 0.019445
dxy : 0.023273
f0 : 0.001004 f : 0.008369
f+1 : 0.000737
f-1 : 0.000885
f+2 : 0.000623
f-2 : 0.000945
f+3 : 0.002474
f-3 : 0.001702
g0 : 0.000026 g : 0.000585
g+1 : 0.000045
g-1 : 0.000039
g+2 : 0.000030
g-2 : 0.000046
g+3 : 0.000025
g-3 : 0.000084
g+4 : 0.000132
g-4 : 0.000158
6 C s : 3.271866 s : 3.271866
pz : 1.023162 p : 2.765148
px : 0.889772
py : 0.852215
dz2 : 0.019800 d : 0.102208
dxz : 0.023870
dyz : 0.021800
dx2y2 : 0.010083
dxy : 0.026653
f0 : 0.000838 f : 0.007243
f+1 : 0.000641
f-1 : 0.000808
f+2 : 0.000986
f-2 : 0.000935
f+3 : 0.001812
f-3 : 0.001223
g0 : 0.000049 g : 0.000461
g+1 : 0.000059
g-1 : 0.000043
g+2 : 0.000049
g-2 : 0.000028
g+3 : 0.000024
g-3 : 0.000048
g+4 : 0.000084
g-4 : 0.000076
7 C s : 3.423769 s : 3.423769
pz : 1.026201 p : 2.598893
px : 0.785273
py : 0.787420
dz2 : 0.037993 d : 0.117485
dxz : 0.023768
dyz : 0.012655
dx2y2 : 0.023929
dxy : 0.019141
f0 : 0.000990 f : 0.009078
f+1 : 0.000833
f-1 : 0.001415
f+2 : 0.001344
f-2 : 0.000862
f+3 : 0.002096
f-3 : 0.001538
g0 : 0.000067 g : 0.000519
g+1 : 0.000063
g-1 : 0.000046
g+2 : 0.000041
g-2 : 0.000034
g+3 : 0.000045
g-3 : 0.000062
g+4 : 0.000078
g-4 : 0.000082
8 C s : 3.195764 s : 3.195764
pz : 1.004944 p : 2.816132
px : 0.935912
py : 0.875277
dz2 : 0.028654 d : 0.084887
dxz : 0.007211
dyz : 0.011305
dx2y2 : 0.011176
dxy : 0.026542
f0 : 0.001085 f : 0.008584
f+1 : 0.000056
f-1 : 0.002397
f+2 : 0.001426
f-2 : 0.000876
f+3 : 0.001647
f-3 : 0.001096
g0 : 0.000113 g : 0.000579
g+1 : 0.000008
g-1 : 0.000087
g+2 : 0.000073
g-2 : 0.000006
g+3 : 0.000102
g-3 : 0.000092
g+4 : 0.000036
g-4 : 0.000062
9 C s : 3.266990 s : 3.266990
pz : 1.010161 p : 2.936796
px : 0.985370
py : 0.941266
dz2 : 0.018903 d : 0.059427
dxz : 0.003077
dyz : 0.016049
dx2y2 : 0.011316
dxy : 0.010083
f0 : 0.000812 f : 0.005659
f+1 : 0.000023
f-1 : 0.001282
f+2 : 0.001218
f-2 : 0.000557
f+3 : 0.000812
f-3 : 0.000955
g0 : 0.000097 g : 0.000467
g+1 : 0.000006
g-1 : 0.000075
g+2 : 0.000050
g-2 : 0.000005
g+3 : 0.000075
g-3 : 0.000090
g+4 : 0.000027
g-4 : 0.000041
10 H s : 0.827303 s : 0.827303
pz : 0.015020 p : 0.041070
px : 0.012803
py : 0.013247
dz2 : 0.000397 d : 0.004301
dxz : 0.001329
dyz : 0.000112
dx2y2 : 0.001167
dxy : 0.001296
f0 : 0.000003 f : 0.000085
f+1 : 0.000026
f-1 : 0.000001
f+2 : 0.000005
f-2 : 0.000001
f+3 : 0.000043
f-3 : 0.000007
11 H s : 0.862658 s : 0.862658
pz : 0.017099 p : 0.050596
px : 0.016701
py : 0.016796
dz2 : 0.000949 d : 0.004894
dxz : 0.000878
dyz : 0.001214
dx2y2 : 0.001005
dxy : 0.000846
f0 : 0.000012 f : 0.000089
f+1 : 0.000006
f-1 : 0.000011
f+2 : 0.000003
f-2 : 0.000046
f+3 : 0.000012
f-3 : 0.000001
12 H s : 0.845441 s : 0.845441
pz : 0.015524 p : 0.041553
px : 0.012148
py : 0.013881
dz2 : 0.000967 d : 0.004814
dxz : 0.001003
dyz : 0.000955
dx2y2 : 0.001061
dxy : 0.000828
f0 : 0.000012 f : 0.000080
f+1 : 0.000006
f-1 : 0.000007
f+2 : -0.000003
f-2 : 0.000046
f+3 : 0.000008
f-3 : 0.000004
13 H s : 0.803529 s : 0.803529
pz : 0.018272 p : 0.048836
px : 0.014457
py : 0.016108
dz2 : 0.001859 d : 0.006245
dxz : 0.001489
dyz : 0.001902
dx2y2 : 0.000580
dxy : 0.000414
f0 : 0.000026 f : 0.000079
f+1 : 0.000038
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000001
14 H s : 0.835566 s : 0.835566
pz : 0.011532 p : 0.041252
px : 0.015439
py : 0.014281
dz2 : 0.001218 d : 0.005620
dxz : 0.000884
dyz : 0.001003
dx2y2 : 0.001483
dxy : 0.001033
f0 : 0.000014 f : 0.000086
f+1 : 0.000002
f-1 : 0.000006
f+2 : 0.000008
f-2 : 0.000038
f+3 : 0.000017
f-3 : 0.000002
15 H s : 0.817452 s : 0.817452
pz : 0.013221 p : 0.044978
px : 0.017131
py : 0.014626
dz2 : 0.001488 d : 0.005650
dxz : 0.001354
dyz : 0.001499
dx2y2 : 0.000763
dxy : 0.000546
f0 : 0.000004 f : 0.000085
f+1 : 0.000055
f-1 : 0.000002
f+2 : 0.000021
f-2 : 0.000001
f+3 : 0.000002
f-3 : 0.000000
16 H s : 0.838112 s : 0.838112
pz : 0.017471 p : 0.042819
px : 0.009931
py : 0.015416
dz2 : 0.000618 d : 0.004805
dxz : 0.000174
dyz : 0.001312
dx2y2 : 0.001187
dxy : 0.001514
f0 : 0.000010 f : 0.000080
f+1 : 0.000000
f-1 : 0.000014
f+2 : 0.000016
f-2 : 0.000001
f+3 : 0.000006
f-3 : 0.000032
17 H s : 0.840627 s : 0.840627
pz : 0.017784 p : 0.042974
px : 0.014286
py : 0.010903
dz2 : 0.000573 d : 0.004828
dxz : 0.001268
dyz : 0.000223
dx2y2 : 0.001228
dxy : 0.001537
f0 : 0.000007 f : 0.000080
f+1 : 0.000018
f-1 : 0.000002
f+2 : 0.000007
f-2 : 0.000004
f+3 : 0.000005
f-3 : 0.000036
18 H s : 0.825443 s : 0.825443
pz : 0.013142 p : 0.041235
px : 0.014913
py : 0.013181
dz2 : 0.001441 d : 0.005689
dxz : 0.000960
dyz : 0.000847
dx2y2 : 0.001516
dxy : 0.000925
f0 : 0.000012 f : 0.000086
f+1 : 0.000007
f-1 : 0.000008
f+2 : -0.000001
f-2 : 0.000044
f+3 : 0.000009
f-3 : 0.000007
19 H s : 0.823469 s : 0.823469
pz : 0.010236 p : 0.042817
px : 0.016113
py : 0.016467
dz2 : 0.001380 d : 0.005497
dxz : 0.001519
dyz : 0.001638
dx2y2 : 0.000620
dxy : 0.000341
f0 : 0.000021 f : 0.000085
f+1 : 0.000042
f-1 : 0.000010
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000001
20 H s : 0.816271 s : 0.816271
pz : 0.015739 p : 0.048728
px : 0.016303
py : 0.016687
dz2 : 0.002035 d : 0.006549
dxz : 0.001728
dyz : 0.002010
dx2y2 : 0.000434
dxy : 0.000341
f0 : 0.000047 f : 0.000080
f+1 : 0.000027
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
21 H s : 0.832201 s : 0.832201
pz : 0.017084 p : 0.043472
px : 0.016541
py : 0.009846
dz2 : 0.001671 d : 0.004833
dxz : 0.001216
dyz : 0.001751
dx2y2 : 0.000129
dxy : 0.000065
f0 : 0.000083 f : 0.000077
f+1 : -0.000001
f-1 : -0.000006
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
22 H s : 0.845403 s : 0.845403
pz : 0.015807 p : 0.045057
px : 0.017803
py : 0.011447
dz2 : 0.001568 d : 0.004395
dxz : 0.001255
dyz : 0.001476
dx2y2 : 0.000072
dxy : 0.000024
f0 : 0.000086 f : 0.000085
f+1 : 0.000001
f-1 : -0.000002
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
23 H s : 0.831946 s : 0.831946
pz : 0.011610 p : 0.042799
px : 0.017992
py : 0.013197
dz2 : 0.000738 d : 0.004317
dxz : 0.000206
dyz : 0.001273
dx2y2 : 0.001016
dxy : 0.001084
f0 : 0.000017 f : 0.000085
f+1 : 0.000000
f-1 : -0.000003
f+2 : 0.000045
f-2 : -0.000001
f+3 : 0.000002
f-3 : 0.000025
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.231688
1 C : 0.074198
2 C : -0.044535
3 C : 0.103415
4 C : 0.089364
5 C : 0.089761
6 C : 0.104517
7 C : -0.046930
8 C : 0.070948
9 C : 0.227576
10 H : -0.096161
11 H : -0.095705
12 H : -0.069282
13 H : -0.029606
14 H : -0.043862
15 H : -0.041470
16 H : -0.076404
17 H : -0.075911
18 H : -0.042294
19 H : -0.042210
20 H : -0.030784
21 H : -0.063623
22 H : -0.093880
23 H : -0.098810
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.565847 s : 2.565847
pz : 0.874748 p : 2.793571
px : 0.987373
py : 0.931450
dz2 : 0.047592 d : 0.368646
dxz : 0.046617
dyz : 0.079869
dx2y2 : 0.108175
dxy : 0.086394
f0 : 0.002792 f : 0.037870
f+1 : 0.004888
f-1 : 0.003931
f+2 : 0.005430
f-2 : 0.006841
f+3 : 0.006493
f-3 : 0.007495
g0 : 0.000337 g : 0.002378
g+1 : 0.000194
g-1 : 0.000203
g+2 : 0.000139
g-2 : 0.000279
g+3 : 0.000382
g-3 : 0.000362
g+4 : 0.000332
g-4 : 0.000151
1 C s : 2.557875 s : 2.557875
pz : 0.869237 p : 2.753289
px : 0.948122
py : 0.935930
dz2 : 0.058855 d : 0.559405
dxz : 0.122788
dyz : 0.087319
dx2y2 : 0.134421
dxy : 0.156022
f0 : 0.005393 f : 0.052349
f+1 : 0.005342
f-1 : 0.004349
f+2 : 0.008543
f-2 : 0.007906
f+3 : 0.008429
f-3 : 0.012387
g0 : 0.000352 g : 0.002884
g+1 : 0.000310
g-1 : 0.000204
g+2 : 0.000116
g-2 : 0.000320
g+3 : 0.000382
g-3 : 0.000448
g+4 : 0.000429
g-4 : 0.000323
2 C s : 2.494126 s : 2.494126
pz : 0.927470 p : 2.754585
px : 0.927989
py : 0.899126
dz2 : 0.150610 d : 0.720623
dxz : 0.126060
dyz : 0.115537
dx2y2 : 0.175884
dxy : 0.152531
f0 : 0.008135 f : 0.072882
f+1 : 0.009540
f-1 : 0.010082
f+2 : 0.010086
f-2 : 0.009035
f+3 : 0.013635
f-3 : 0.012369
g0 : 0.000189 g : 0.002319
g+1 : 0.000341
g-1 : 0.000149
g+2 : 0.000212
g-2 : 0.000207
g+3 : 0.000291
g-3 : 0.000247
g+4 : 0.000338
g-4 : 0.000345
3 C s : 2.491237 s : 2.491237
pz : 0.931688 p : 2.759251
px : 0.926663
py : 0.900900
dz2 : 0.088203 d : 0.583762
dxz : 0.136391
dyz : 0.104653
dx2y2 : 0.122671
dxy : 0.131844
f0 : 0.006403 f : 0.060482
f+1 : 0.009258
f-1 : 0.006985
f+2 : 0.008154
f-2 : 0.008557
f+3 : 0.012166
f-3 : 0.008958
g0 : 0.000176 g : 0.001852
g+1 : 0.000213
g-1 : 0.000119
g+2 : 0.000293
g-2 : 0.000064
g+3 : 0.000321
g-3 : 0.000134
g+4 : 0.000288
g-4 : 0.000244
4 C s : 2.556215 s : 2.556215
pz : 0.796575 p : 2.752202
px : 0.972250
py : 0.983377
dz2 : 0.040848 d : 0.545977
dxz : 0.114061
dyz : 0.039051
dx2y2 : 0.208794
dxy : 0.143224
f0 : 0.003709 f : 0.053334
f+1 : 0.005209
f-1 : 0.002975
f+2 : 0.004267
f-2 : 0.008359
f+3 : 0.015793
f-3 : 0.013022
g0 : 0.000139 g : 0.002908
g+1 : 0.000434
g-1 : 0.000301
g+2 : 0.000321
g-2 : 0.000282
g+3 : 0.000148
g-3 : 0.000245
g+4 : 0.000518
g-4 : 0.000521
5 C s : 2.556226 s : 2.556226
pz : 0.792532 p : 2.751951
px : 1.006045
py : 0.953374
dz2 : 0.047973 d : 0.545860
dxz : 0.044034
dyz : 0.099833
dx2y2 : 0.193145
dxy : 0.160874
f0 : 0.003182 f : 0.053294
f+1 : 0.003896
f-1 : 0.005446
f+2 : 0.005104
f-2 : 0.006614
f+3 : 0.017037
f-3 : 0.012015
g0 : 0.000172 g : 0.002908
g+1 : 0.000364
g-1 : 0.000287
g+2 : 0.000410
g-2 : 0.000312
g+3 : 0.000097
g-3 : 0.000222
g+4 : 0.000330
g-4 : 0.000715
6 C s : 2.491190 s : 2.491190
pz : 0.944494 p : 2.758667
px : 0.890703
py : 0.923471
dz2 : 0.091309 d : 0.583358
dxz : 0.114279
dyz : 0.104969
dx2y2 : 0.130541
dxy : 0.142260
f0 : 0.007047 f : 0.060415
f+1 : 0.007595
f-1 : 0.006506
f+2 : 0.007423
f-2 : 0.009699
f+3 : 0.012470
f-3 : 0.009675
g0 : 0.000105 g : 0.001853
g+1 : 0.000250
g-1 : 0.000138
g+2 : 0.000175
g-2 : 0.000178
g+3 : 0.000146
g-3 : 0.000248
g+4 : 0.000334
g-4 : 0.000279
7 C s : 2.491517 s : 2.491517
pz : 0.940482 p : 2.761752
px : 0.900116
py : 0.921154
dz2 : 0.161613 d : 0.717890
dxz : 0.113141
dyz : 0.118696
dx2y2 : 0.168356
dxy : 0.156084
f0 : 0.009469 f : 0.073478
f+1 : 0.007912
f-1 : 0.010509
f+2 : 0.010873
f-2 : 0.008386
f+3 : 0.014559
f-3 : 0.011771
g0 : 0.000258 g : 0.002293
g+1 : 0.000295
g-1 : 0.000122
g+2 : 0.000218
g-2 : 0.000203
g+3 : 0.000251
g-3 : 0.000250
g+4 : 0.000353
g-4 : 0.000344
8 C s : 2.556200 s : 2.556200
pz : 0.983320 p : 2.749605
px : 0.763419
py : 1.002865
dz2 : 0.174464 d : 0.566629
dxz : 0.021288
dyz : 0.151389
dx2y2 : 0.103349
dxy : 0.116138
f0 : 0.007801 f : 0.053755
f+1 : 0.000207
f-1 : 0.017415
f+2 : 0.007734
f-2 : 0.007656
f+3 : 0.005894
f-3 : 0.007047
g0 : 0.000559 g : 0.002863
g+1 : 0.000023
g-1 : 0.000223
g+2 : 0.000499
g-2 : 0.000025
g+3 : 0.000273
g-3 : 0.000491
g+4 : 0.000280
g-4 : 0.000491
9 C s : 2.569599 s : 2.569599
pz : 0.986526 p : 2.797747
px : 0.794020
py : 1.017202
dz2 : 0.128196 d : 0.365079
dxz : 0.011594
dyz : 0.119294
dx2y2 : 0.072206
dxy : 0.033789
f0 : 0.007406 f : 0.037626
f+1 : 0.000238
f-1 : 0.010503
f+2 : 0.007234
f-2 : 0.004489
f+3 : 0.002215
f-3 : 0.005541
g0 : 0.000488 g : 0.002373
g+1 : 0.000027
g-1 : 0.000214
g+2 : 0.000325
g-2 : 0.000042
g+3 : 0.000121
g-3 : 0.000563
g+4 : 0.000282
g-4 : 0.000311
10 H s : 0.790748 s : 0.790748
pz : 0.064257 p : 0.241991
px : 0.116886
py : 0.060849
dz2 : 0.005579 d : 0.061787
dxz : 0.019162
dyz : 0.000923
dx2y2 : 0.015961
dxy : 0.020161
f0 : 0.000191 f : 0.001634
f+1 : 0.000208
f-1 : 0.000035
f+2 : 0.000306
f-2 : 0.000059
f+3 : 0.000363
f-3 : 0.000472
11 H s : 0.777647 s : 0.777647
pz : 0.087075 p : 0.253809
px : 0.081048
py : 0.085687
dz2 : 0.013904 d : 0.062612
dxz : 0.010395
dyz : 0.013845
dx2y2 : 0.013785
dxy : 0.010684
f0 : 0.000162 f : 0.001638
f+1 : 0.000153
f-1 : 0.000328
f+2 : 0.000332
f-2 : 0.000289
f+3 : 0.000167
f-3 : 0.000206
12 H s : 0.770660 s : 0.770660
pz : 0.081664 p : 0.233487
px : 0.070994
py : 0.080829
dz2 : 0.013411 d : 0.063463
dxz : 0.011441
dyz : 0.013101
dx2y2 : 0.014301
dxy : 0.011210
f0 : 0.000161 f : 0.001671
f+1 : 0.000191
f-1 : 0.000277
f+2 : 0.000337
f-2 : 0.000305
f+3 : 0.000187
f-3 : 0.000213
13 H s : 0.727723 s : 0.727723
pz : 0.111336 p : 0.232046
px : 0.063692
py : 0.057018
dz2 : 0.021912 d : 0.068095
dxz : 0.018511
dyz : 0.020466
dx2y2 : 0.003847
dxy : 0.003359
f0 : 0.000513 f : 0.001742
f+1 : 0.000401
f-1 : 0.000453
f+2 : 0.000186
f-2 : 0.000163
f+3 : 0.000009
f-3 : 0.000016
14 H s : 0.744383 s : 0.744383
pz : 0.079462 p : 0.232224
px : 0.071149
py : 0.081613
dz2 : 0.014775 d : 0.065565
dxz : 0.009607
dyz : 0.013539
dx2y2 : 0.015495
dxy : 0.012148
f0 : 0.000151 f : 0.001689
f+1 : 0.000114
f-1 : 0.000371
f+2 : 0.000301
f-2 : 0.000298
f+3 : 0.000211
f-3 : 0.000244
15 H s : 0.738441 s : 0.738441
pz : 0.101060 p : 0.235629
px : 0.078188
py : 0.056382
dz2 : 0.019549 d : 0.065726
dxz : 0.016686
dyz : 0.016703
dx2y2 : 0.007183
dxy : 0.005605
f0 : 0.000380 f : 0.001674
f+1 : 0.000378
f-1 : 0.000279
f+2 : 0.000284
f-2 : 0.000266
f+3 : 0.000053
f-3 : 0.000035
16 H s : 0.777447 s : 0.777447
pz : 0.068503 p : 0.234233
px : 0.052748
py : 0.112983
dz2 : 0.006958 d : 0.063038
dxz : 0.001692
dyz : 0.018221
dx2y2 : 0.016467
dxy : 0.019700
f0 : 0.000148 f : 0.001686
f+1 : 0.000021
f-1 : 0.000288
f+2 : 0.000310
f-2 : 0.000109
f+3 : 0.000459
f-3 : 0.000350
17 H s : 0.777021 s : 0.777021
pz : 0.066896 p : 0.234147
px : 0.107628
py : 0.059622
dz2 : 0.006295 d : 0.063057
dxz : 0.017000
dyz : 0.002718
dx2y2 : 0.018348
dxy : 0.018696
f0 : 0.000167 f : 0.001686
f+1 : 0.000230
f-1 : 0.000047
f+2 : 0.000237
f-2 : 0.000155
f+3 : 0.000465
f-3 : 0.000384
18 H s : 0.742593 s : 0.742593
pz : 0.083573 p : 0.232036
px : 0.073275
py : 0.075189
dz2 : 0.017673 d : 0.065966
dxz : 0.011487
dyz : 0.011044
dx2y2 : 0.014822
dxy : 0.010939
f0 : 0.000232 f : 0.001699
f+1 : 0.000220
f-1 : 0.000250
f+2 : 0.000309
f-2 : 0.000293
f+3 : 0.000213
f-3 : 0.000181
19 H s : 0.739050 s : 0.739050
pz : 0.110165 p : 0.235918
px : 0.063639
py : 0.062114
dz2 : 0.020587 d : 0.065573
dxz : 0.018469
dyz : 0.018398
dx2y2 : 0.005065
dxy : 0.003053
f0 : 0.000488 f : 0.001670
f+1 : 0.000381
f-1 : 0.000352
f+2 : 0.000240
f-2 : 0.000169
f+3 : 0.000030
f-3 : 0.000010
20 H s : 0.730790 s : 0.730790
pz : 0.118162 p : 0.230510
px : 0.059953
py : 0.052394
dz2 : 0.022342 d : 0.067730
dxz : 0.019894
dyz : 0.021446
dx2y2 : 0.002253
dxy : 0.001796
f0 : 0.000545 f : 0.001754
f+1 : 0.000462
f-1 : 0.000520
f+2 : 0.000117
f-2 : 0.000099
f+3 : 0.000004
f-3 : 0.000007
21 H s : 0.766568 s : 0.766568
pz : 0.123367 p : 0.232027
px : 0.058963
py : 0.049697
dz2 : 0.022547 d : 0.063360
dxz : 0.018148
dyz : 0.022275
dx2y2 : 0.000284
dxy : 0.000105
f0 : 0.000545 f : 0.001668
f+1 : 0.000507
f-1 : 0.000605
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000000
f-3 : 0.000000
22 H s : 0.787286 s : 0.787286
pz : 0.122025 p : 0.242816
px : 0.066396
py : 0.054394
dz2 : 0.020960 d : 0.062155
dxz : 0.019171
dyz : 0.021788
dx2y2 : 0.000158
dxy : 0.000078
f0 : 0.000514 f : 0.001624
f+1 : 0.000527
f-1 : 0.000568
f+2 : 0.000006
f-2 : 0.000008
f+3 : 0.000000
f-3 : 0.000000
23 H s : 0.792905 s : 0.792905
pz : 0.072865 p : 0.242457
px : 0.069256
py : 0.100335
dz2 : 0.012255 d : 0.061812
dxz : 0.003802
dyz : 0.016890
dx2y2 : 0.013399
dxy : 0.015466
f0 : 0.000120 f : 0.001636
f+1 : 0.000000
f-1 : 0.000467
f+2 : 0.000288
f-2 : 0.000208
f+3 : 0.000335
f-3 : 0.000218
*****************************
* 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 6.2218 6.0000 -0.2218 3.8683 3.8683 0.0000
1 C 6.1316 6.0000 -0.1316 3.7625 3.7625 0.0000
2 C 6.1397 6.0000 -0.1397 3.4752 3.4752 -0.0000
3 C 6.1149 6.0000 -0.1149 3.6978 3.6978 0.0000
4 C 6.1996 6.0000 -0.1996 3.8657 3.8657 -0.0000
5 C 6.1832 6.0000 -0.1832 3.8533 3.8533 -0.0000
6 C 6.1469 6.0000 -0.1469 3.6779 3.6779 -0.0000
7 C 6.1497 6.0000 -0.1497 3.5513 3.5513 -0.0000
8 C 6.1059 6.0000 -0.1059 3.7173 3.7173 -0.0000
9 C 6.2693 6.0000 -0.2693 3.8619 3.8619 -0.0000
10 H 0.8728 1.0000 0.1272 1.0103 1.0103 0.0000
11 H 0.9182 1.0000 0.0818 1.0589 1.0589 0.0000
12 H 0.8919 1.0000 0.1081 1.0088 1.0088 0.0000
13 H 0.8587 1.0000 0.1413 1.0426 1.0426 -0.0000
14 H 0.8825 1.0000 0.1175 1.0042 1.0042 0.0000
15 H 0.8682 1.0000 0.1318 1.0103 1.0103 0.0000
16 H 0.8858 1.0000 0.1142 1.0138 1.0138 0.0000
17 H 0.8885 1.0000 0.1115 1.0169 1.0169 -0.0000
18 H 0.8725 1.0000 0.1275 1.0037 1.0037 -0.0000
19 H 0.8719 1.0000 0.1281 1.0115 1.0115 -0.0000
20 H 0.8716 1.0000 0.1284 1.0235 1.0235 -0.0000
21 H 0.8806 1.0000 0.1194 1.0183 1.0183 -0.0000
22 H 0.8949 1.0000 0.1051 1.0391 1.0391 -0.0000
23 H 0.8791 1.0000 0.1209 1.0232 1.0232 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8215 B( 0-C , 10-H ) : 0.9932 B( 0-C , 11-H ) : 1.0026
B( 1-C , 2-C ) : 0.9582 B( 1-C , 12-H ) : 1.0055 B( 2-C , 3-C ) : 0.7734
B( 2-C , 7-C ) : 0.7510 B( 2-C , 13-H ) : 0.9657 B( 3-C , 4-C ) : 0.9906
B( 3-C , 14-H ) : 0.9705 B( 3-C , 15-H ) : 0.9726 B( 4-C , 5-C ) : 1.7988
B( 4-C , 16-H ) : 1.0086 B( 5-C , 6-C ) : 0.9958 B( 5-C , 17-H ) : 1.0084
B( 6-C , 7-C ) : 0.7715 B( 6-C , 18-H ) : 0.9756 B( 6-C , 19-H ) : 0.9579
B( 7-C , 8-C ) : 0.9554 B( 7-C , 20-H ) : 0.9639 B( 8-C , 9-C ) : 1.7997
B( 8-C , 21-H ) : 0.9947 B( 9-C , 22-H ) : 1.0091 B( 9-C , 23-H ) : 1.0058
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 6 sec
Total time .... 66.357 sec
Sum of individual times .... 63.196 sec ( 95.2%)
SCF preparation .... 0.622 sec ( 0.9%)
Fock matrix formation .... 57.377 sec ( 86.5%)
Startup .... 0.185 sec ( 0.3% of F)
Split-RI-J .... 37.568 sec ( 65.5% of F)
XC integration .... 21.973 sec ( 38.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.646 sec ( 7.5% of XC)
Density eval. .... 8.536 sec ( 38.8% of XC)
XC-Functional eval. .... 0.121 sec ( 0.6% of XC)
XC-Potential eval. .... 10.474 sec ( 47.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.577 sec ( 0.9%)
Total Energy calculation .... 0.236 sec ( 0.4%)
Population analysis .... 0.194 sec ( 0.3%)
Orbital Transformation .... 0.510 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.086 sec ( 3.1%)
SOSCF solution .... 1.593 sec ( 2.4%)
Finished LeanSCF after 66.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 152.6 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 ... ( -0.0578, -0.1170, -0.3485)
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 ( 19.5 sec)
DFT XC-terms ... done ( 29.0 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 ( 0.8 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 6.1 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 56.8 sec)
Property integrals calculated in 56.9 sec
Maximum memory used throughout the entire PROPINT-calculation: 322.8 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.659209339886
------------------------- --------------------
************************************************************
* 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 ... -0.057800 -0.116961 -0.348539
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 = 1.4884e-01 ( 1.7 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.8127e-03 ( 1.6 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.0996e-05 ( 1.7 sec 3/ 3 done)
CP-SCF equations solved in 5.0 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 187.0 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 ... -0.057800 -0.116961 -0.348539
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 : -389.6592093398863881 Eh
Basis : AO
X Y Z
Electronic contribution: -0.825747200 -1.667735712 0.348922064
Nuclear contribution : 0.751790332 1.521275087 -0.304849410
-----------------------------------------
Total Dipole Moment : -0.073956868 -0.146460626 0.044072654
-----------------------------------------
Magnitude (a.u.) : 0.169890353
Magnitude (Debye) : 0.431826960
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.058170 0.040055 0.025505
Rotational constants in MHz : 1743.894733 1200.821350 764.626892
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.157606 0.014091 0.061842
x,y,z [Debye]: -0.400603 0.035816 0.157190
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.3 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) :
264.948 11.445 -0.041
6.325 254.426 -16.616
-1.311 -15.860 244.142
Paramagnetic contribution to the shielding tensor (ppm):
-284.115 -0.020 -57.319
-6.494 -163.588 70.416
-62.834 65.382 -138.624
Total shielding tensor (ppm):
-19.167 11.424 -57.360
-0.170 90.838 53.800
-64.145 49.523 105.519
Diagonalized sT*s matrix:
sDSO 261.081 269.926 232.509 iso= 254.505
sPSO -307.505 -207.171 -71.651 iso= -195.442
--------------- --------------- ---------------
Total -46.424 62.756 160.858 iso= 59.063
Orientation:
X 0.9200806 0.2607260 -0.2923587
Y -0.0611768 0.8328083 0.5501707
Z 0.3869225 -0.4883158 0.7822011
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.116 10.551 2.062
10.059 252.811 -13.363
5.970 -16.061 244.524
Paramagnetic contribution to the shielding tensor (ppm):
-300.609 20.773 -67.871
14.486 -194.145 90.641
-66.398 87.207 -181.074
Total shielding tensor (ppm):
-29.492 31.324 -65.809
24.545 58.667 77.278
-60.427 71.146 63.450
Diagonalized sT*s matrix:
sDSO 274.056 263.001 231.396 iso= 256.151
sPSO -234.639 -349.320 -91.868 iso= -225.276
--------------- --------------- ---------------
Total 39.416 -86.319 139.527 iso= 30.875
Orientation:
X 0.6848771 -0.7118369 -0.1556649
Y 0.6387579 0.4837224 0.5983319
Z -0.3506161 -0.5092160 0.7859818
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.602 0.616 10.882
1.756 249.142 4.649
5.346 5.737 230.096
Paramagnetic contribution to the shielding tensor (ppm):
-121.483 -11.331 -8.630
-3.521 -123.867 -2.090
-13.517 -2.085 -91.690
Total shielding tensor (ppm):
135.119 -10.715 2.252
-1.765 125.275 2.559
-8.171 3.652 138.406
Diagonalized sT*s matrix:
sDSO 249.887 248.442 237.511 iso= 245.280
sPSO -127.779 -114.099 -95.161 iso= -112.347
--------------- --------------- ---------------
Total 122.108 134.343 142.350 iso= 132.933
Orientation:
X 0.4291138 -0.6666553 -0.6094523
Y 0.8991413 0.2509847 0.3585410
Z -0.0860600 -0.7018386 0.7071183
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.067 4.726 1.661
3.014 248.626 7.118
0.839 7.845 240.549
Paramagnetic contribution to the shielding tensor (ppm):
-111.892 8.755 -0.628
14.842 -105.987 -1.615
-1.035 -0.279 -98.293
Total shielding tensor (ppm):
136.176 13.480 1.033
17.856 142.640 5.503
-0.196 7.566 142.256
Diagonalized sT*s matrix:
sDSO 242.709 239.433 255.101 iso= 245.748
sPSO -120.069 -98.345 -97.759 iso= -105.391
--------------- --------------- ---------------
Total 122.640 141.089 157.342 iso= 140.357
Orientation:
X 0.7333273 0.3725384 0.5687233
Y -0.6487689 0.1333072 0.7492183
Z 0.2032977 -0.9183923 0.3394491
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.531 -0.284 6.732
-1.814 260.717 9.393
5.972 8.232 226.598
Paramagnetic contribution to the shielding tensor (ppm):
-242.709 -48.585 -38.790
-40.218 -281.776 -55.752
-33.545 -59.283 -95.554
Total shielding tensor (ppm):
25.822 -48.869 -32.058
-42.032 -21.059 -46.359
-27.573 -51.051 131.043
Diagonalized sT*s matrix:
sDSO 268.917 263.374 223.555 iso= 251.949
sPSO -226.225 -317.874 -75.940 iso= -206.680
--------------- --------------- ---------------
Total 42.691 -54.500 147.616 iso= 45.269
Orientation:
X 0.9657441 0.2171196 -0.1421176
Y -0.2473749 0.9357187 -0.2514680
Z 0.0783835 0.2780101 0.9573747
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
263.556 -2.167 4.901
-2.275 267.102 9.891
5.108 9.460 227.647
Paramagnetic contribution to the shielding tensor (ppm):
-270.788 -46.427 -37.555
-56.604 -259.833 -48.910
-33.231 -47.508 -91.329
Total shielding tensor (ppm):
-7.232 -48.594 -32.654
-58.878 7.270 -39.019
-28.123 -38.047 136.318
Diagonalized sT*s matrix:
sDSO 269.216 264.302 224.787 iso= 252.768
sPSO -227.494 -318.124 -76.333 iso= -207.317
--------------- --------------- ---------------
Total 41.722 -53.821 148.454 iso= 45.452
Orientation:
X 0.4238202 0.9019477 -0.0828664
Y -0.8919105 0.3996656 -0.2115730
Z -0.1577089 0.1635783 0.9738429
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.063 4.466 0.377
6.587 251.225 3.976
3.263 3.097 237.610
Paramagnetic contribution to the shielding tensor (ppm):
-115.711 11.482 4.480
7.965 -102.121 -3.984
-1.388 -2.944 -106.699
Total shielding tensor (ppm):
137.352 15.948 4.856
14.553 149.104 -0.007
1.875 0.153 130.911
Diagonalized sT*s matrix:
sDSO 245.787 238.659 257.451 iso= 247.299
sPSO -120.307 -106.478 -97.745 iso= -108.177
--------------- --------------- ---------------
Total 125.480 132.181 159.706 iso= 139.122
Orientation:
X 0.7516720 0.3369505 0.5669687
Y -0.4799302 -0.3102047 0.8206339
Z -0.4523894 0.8889530 0.0714595
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.068 -0.270 6.759
2.039 255.151 5.415
3.170 10.271 228.178
Paramagnetic contribution to the shielding tensor (ppm):
-131.349 -2.680 -11.165
-7.779 -112.804 -2.320
-1.613 4.734 -93.216
Total shielding tensor (ppm):
121.719 -2.950 -4.405
-5.740 142.347 3.095
1.557 15.006 134.962
Diagonalized sT*s matrix:
sDSO 252.759 230.158 253.480 iso= 245.465
sPSO -131.930 -101.088 -104.351 iso= -112.456
--------------- --------------- ---------------
Total 120.829 129.069 149.129 iso= 133.009
Orientation:
X 0.9753763 -0.1576803 -0.1542010
Y 0.2138980 0.5059360 0.8356293
Z -0.0537465 -0.8480364 0.5272055
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
243.770 -3.871 0.945
0.584 278.090 1.865
0.186 1.048 260.278
Paramagnetic contribution to the shielding tensor (ppm):
-105.405 2.034 1.182
1.577 -258.495 -47.155
-3.481 -38.181 -339.279
Total shielding tensor (ppm):
138.365 -1.837 2.127
2.161 19.595 -45.290
-3.295 -37.134 -79.001
Diagonalized sT*s matrix:
sDSO 275.909 262.381 243.847 iso= 260.713
sPSO -241.930 -355.338 -105.911 iso= -234.393
--------------- --------------- ---------------
Total 33.979 -92.957 137.936 iso= 26.319
Orientation:
X 0.0117994 -0.0401894 -0.9991224
Y 0.9609633 0.2766759 0.0002195
Z -0.2764242 0.9601225 -0.0418852
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
233.556 -2.067 0.766
-2.287 272.649 -6.810
1.789 -4.294 258.410
Paramagnetic contribution to the shielding tensor (ppm):
-83.109 -3.426 0.128
2.263 -224.172 -45.613
-2.603 -54.732 -271.963
Total shielding tensor (ppm):
150.448 -5.493 0.893
-0.024 48.477 -52.423
-0.814 -59.026 -13.553
Diagonalized sT*s matrix:
sDSO 256.708 274.017 233.891 iso= 254.872
sPSO -301.910 -193.963 -83.371 iso= -193.081
--------------- --------------- ---------------
Total -45.202 80.054 150.519 iso= 61.790
Orientation:
X 0.0096307 0.0479647 -0.9988026
Y 0.4239821 0.9044230 0.0475205
Z 0.9056194 -0.4239321 -0.0116259
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.657 6.870 2.352
5.141 22.005 -6.704
2.951 -6.416 18.273
Paramagnetic contribution to the shielding tensor (ppm):
-17.064 -5.410 -3.256
-3.474 4.450 6.148
-5.325 5.461 6.604
Total shielding tensor (ppm):
26.592 1.459 -0.903
1.668 26.454 -0.556
-2.373 -0.955 24.877
Diagonalized sT*s matrix:
sDSO 28.533 16.536 38.865 iso= 27.978
sPSO -4.662 8.677 -10.027 iso= -2.004
--------------- --------------- ---------------
Total 23.871 25.214 28.838 iso= 25.974
Orientation:
X 0.5399196 0.4532259 0.7092765
Y -0.0960648 -0.8039687 0.5868610
Z 0.8362167 -0.3849943 -0.3905394
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.892 2.834 2.145
-3.068 34.045 -7.045
2.831 -5.190 31.431
Paramagnetic contribution to the shielding tensor (ppm):
-7.978 -0.143 -5.849
4.246 -7.368 5.437
-4.220 4.342 -8.297
Total shielding tensor (ppm):
27.914 2.690 -3.704
1.177 26.677 -1.608
-1.390 -0.848 23.134
Diagonalized sT*s matrix:
sDSO 32.677 33.031 35.660 iso= 33.789
sPSO -10.673 -7.703 -5.267 iso= -7.881
--------------- --------------- ---------------
Total 22.004 25.329 30.392 iso= 25.908
Orientation:
X 0.3853116 0.5249301 0.7589357
Y 0.1064281 -0.8422302 0.5285086
Z 0.9166286 -0.1228684 -0.3803884
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.097 -4.696 5.458
-1.315 29.573 -8.694
5.902 -10.306 30.339
Paramagnetic contribution to the shielding tensor (ppm):
-9.399 6.746 -5.415
3.278 -5.052 8.474
-5.291 10.082 -6.162
Total shielding tensor (ppm):
26.698 2.049 0.044
1.963 24.521 -0.220
0.611 -0.225 24.178
Diagonalized sT*s matrix:
sDSO 26.367 37.866 31.777 iso= 32.003
sPSO -3.171 -13.564 -3.877 iso= -6.871
--------------- --------------- ---------------
Total 23.195 24.302 27.900 iso= 25.132
Orientation:
X -0.4892170 0.1441918 -0.8601601
Y 0.7999457 -0.3187642 -0.5084056
Z 0.3474962 0.9368021 -0.0405993
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.326 1.561 -1.501
4.172 29.340 -0.048
-5.304 -1.211 38.122
Paramagnetic contribution to the shielding tensor (ppm):
-6.089 -1.496 1.280
-5.065 -2.614 -1.255
4.856 0.104 -5.255
Total shielding tensor (ppm):
27.237 0.065 -0.222
-0.893 26.726 -1.302
-0.448 -1.107 32.867
Diagonalized sT*s matrix:
sDSO 31.819 30.584 38.384 iso= 33.596
sPSO -5.550 -3.129 -5.278 iso= -4.652
--------------- --------------- ---------------
Total 26.268 27.456 33.106 iso= 28.943
Orientation:
X 0.4311174 0.9012494 -0.0434428
Y 0.8837055 -0.4314684 -0.1813827
Z 0.1822152 -0.0398066 0.9824526
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.620 -5.178 2.476
-5.522 34.428 -4.056
-1.046 -4.784 29.222
Paramagnetic contribution to the shielding tensor (ppm):
-0.895 3.060 -0.505
3.528 -2.075 2.206
3.550 2.692 -2.726
Total shielding tensor (ppm):
27.725 -2.118 1.970
-1.994 32.353 -1.850
2.505 -2.092 26.496
Diagonalized sT*s matrix:
sDSO 28.310 24.684 39.277 iso= 30.757
sPSO -3.537 3.032 -5.192 iso= -1.899
--------------- --------------- ---------------
Total 24.773 27.717 34.085 iso= 28.858
Orientation:
X -0.5746328 -0.7162936 0.3958797
Y 0.0537491 -0.5157030 -0.8550798
Z 0.8166445 -0.4700787 0.3348400
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.377 1.304 -7.866
-1.991 26.378 3.664
-6.793 4.035 35.765
Paramagnetic contribution to the shielding tensor (ppm):
-0.430 -1.899 4.999
1.807 1.541 -1.761
3.802 -1.706 -5.708
Total shielding tensor (ppm):
29.947 -0.594 -2.868
-0.184 27.919 1.903
-2.991 2.329 30.057
Diagonalized sT*s matrix:
sDSO 24.049 27.329 41.142 iso= 30.840
sPSO 1.996 1.026 -7.620 iso= -1.533
--------------- --------------- ---------------
Total 26.045 28.355 33.522 iso= 29.307
Orientation:
X -0.4168198 0.6632200 -0.6216112
Y 0.6388318 0.7002205 0.3187243
Z -0.6466492 0.2642544 0.7155518
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.324 4.507 3.223
1.418 42.324 7.792
2.226 7.956 15.693
Paramagnetic contribution to the shielding tensor (ppm):
0.221 -5.435 -2.899
-1.678 -16.372 -7.379
-1.576 -7.781 7.737
Total shielding tensor (ppm):
26.545 -0.928 0.324
-0.260 25.951 0.412
0.650 0.175 23.430
Diagonalized sT*s matrix:
sDSO 13.559 43.256 27.526 iso= 28.114
sPSO 9.741 -17.561 -0.593 iso= -2.805
--------------- --------------- ---------------
Total 23.300 25.695 26.933 iso= 25.309
Orientation:
X -0.1708707 0.4805414 -0.8601646
Y -0.1480444 0.8505711 0.5045907
Z 0.9741078 0.2135623 -0.0741962
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
42.122 4.616 5.051
7.563 27.932 4.367
5.344 4.115 15.254
Paramagnetic contribution to the shielding tensor (ppm):
-16.165 -4.886 -4.674
-8.592 -1.473 -3.898
-4.865 -3.708 8.310
Total shielding tensor (ppm):
25.957 -0.270 0.377
-1.029 26.459 0.469
0.479 0.408 23.563
Diagonalized sT*s matrix:
sDSO 13.716 44.850 26.741 iso= 28.436
sPSO 9.673 -19.169 0.168 iso= -3.109
--------------- --------------- ---------------
Total 23.389 25.681 26.909 iso= 25.327
Orientation:
X -0.2033132 0.8048972 -0.5574982
Y -0.1826581 0.5282146 0.8292318
Z 0.9619250 0.2704253 0.0396279
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.318 -7.521 5.317
-3.427 28.651 -3.594
4.919 -1.960 30.971
Paramagnetic contribution to the shielding tensor (ppm):
-4.156 6.605 -1.972
1.722 0.283 1.592
-1.510 -0.155 -3.928
Total shielding tensor (ppm):
31.162 -0.917 3.345
-1.705 28.935 -2.002
3.409 -2.114 27.044
Diagonalized sT*s matrix:
sDSO 27.782 25.591 41.569 iso= 31.647
sPSO -3.004 2.772 -7.569 iso= -2.600
--------------- --------------- ---------------
Total 24.778 28.363 33.999 iso= 29.047
Orientation:
X -0.3975207 0.4912367 -0.7750250
Y 0.3003395 0.8677595 0.3959667
Z 0.8670487 -0.0753657 -0.4924901
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.636 -1.539 -6.707
0.861 26.306 4.648
-5.766 1.007 34.861
Paramagnetic contribution to the shielding tensor (ppm):
-2.701 1.739 3.477
-1.331 1.736 -3.097
2.309 0.807 -5.560
Total shielding tensor (ppm):
29.935 0.200 -3.230
-0.470 28.042 1.551
-3.457 1.814 29.301
Diagonalized sT*s matrix:
sDSO 25.999 27.583 40.221 iso= 31.268
sPSO -0.349 0.767 -6.944 iso= -2.175
--------------- --------------- ---------------
Total 25.650 28.350 33.277 iso= 29.092
Orientation:
X -0.5366154 0.4792890 -0.6944969
Y 0.4606085 0.8559754 0.2348318
Z -0.7070246 0.1938769 0.6800941
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.275 1.533 -1.458
0.208 31.271 1.613
-2.414 6.072 40.809
Paramagnetic contribution to the shielding tensor (ppm):
-7.464 -1.485 0.229
0.767 -3.213 -2.871
1.470 -9.456 -10.780
Total shielding tensor (ppm):
27.811 0.048 -1.230
0.975 28.059 -1.258
-0.944 -3.385 30.028
Diagonalized sT*s matrix:
sDSO 38.134 33.741 35.480 iso= 35.785
sPSO -11.640 -6.247 -3.570 iso= -7.152
--------------- --------------- ---------------
Total 26.494 27.495 31.909 iso= 28.633
Orientation:
X 0.1735240 0.9446147 -0.2785544
Y 0.7882093 -0.3027838 -0.5357688
Z 0.5904368 0.1265904 0.7970943
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.605 -0.252 -0.018
0.330 32.824 3.999
1.017 1.506 43.756
Paramagnetic contribution to the shielding tensor (ppm):
-0.458 -0.340 0.016
-0.986 -4.448 -4.191
-1.269 -0.060 -21.143
Total shielding tensor (ppm):
25.147 -0.593 -0.002
-0.655 28.376 -0.192
-0.252 1.446 22.613
Diagonalized sT*s matrix:
sDSO 43.198 25.856 33.130 iso= 34.061
sPSO -20.653 -0.825 -4.571 iso= -8.683
--------------- --------------- ---------------
Total 22.546 25.031 28.559 iso= 25.379
Orientation:
X 0.0209431 -0.9828400 0.1832676
Y -0.0884066 -0.1844103 -0.9788652
Z 0.9958643 0.0042984 -0.0907516
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
21.212 -1.130 0.021
-1.555 30.953 -3.245
1.660 -0.716 41.901
Paramagnetic contribution to the shielding tensor (ppm):
4.278 1.229 0.145
1.401 -2.011 -1.224
-1.741 -0.969 -18.293
Total shielding tensor (ppm):
25.491 0.099 0.166
-0.154 28.942 -4.469
-0.082 -1.685 23.608
Diagonalized sT*s matrix:
sDSO 38.220 21.186 34.661 iso= 31.356
sPSO -16.011 4.305 -4.319 iso= -5.342
--------------- --------------- ---------------
Total 22.209 25.491 30.342 iso= 26.014
Orientation:
X -0.0122280 -0.9998686 0.0106461
Y 0.4391465 -0.0149351 -0.8982913
Z 0.8983322 -0.0063091 0.4392714
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
13.666 -0.897 -0.628
-1.864 42.308 5.806
0.543 6.321 29.260
Paramagnetic contribution to the shielding tensor (ppm):
11.356 0.281 0.562
1.655 -12.826 -6.552
-0.571 -9.037 -5.597
Total shielding tensor (ppm):
25.022 -0.616 -0.065
-0.209 29.482 -0.746
-0.028 -2.716 23.663
Diagonalized sT*s matrix:
sDSO 32.833 13.704 38.696 iso= 28.411
sPSO -9.657 11.301 -8.710 iso= -2.356
--------------- --------------- ---------------
Total 23.176 25.005 29.986 iso= 26.056
Orientation:
X 0.0846089 0.9936684 -0.0739215
Y 0.2506332 0.0505788 0.9667599
Z 0.9643777 -0.1003236 -0.2447669
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 59.063 152.692
1 C 30.875 162.979
2 C 132.933 14.124
3 C 140.357 25.478
4 C 45.269 153.520
5 C 45.452 154.504
6 C 139.122 30.875
7 C 133.009 24.180
8 C 26.319 167.425
9 C 61.790 133.094
10 H 25.974 4.296
11 H 25.908 6.726
12 H 25.132 4.151
13 H 28.943 6.244
14 H 28.858 7.841
15 H 29.307 6.322
16 H 25.309 2.435
17 H 25.327 2.374
18 H 29.047 7.429
19 H 29.092 6.277
20 H 28.633 4.914
21 H 25.379 4.771
22 H 26.014 6.492
23 H 26.056 5.895
NMR shielding tensor and spin rotation calculation done in 2.3 sec
Maximum memory used throughout the entire PROP-calculation: 144.1 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 ... 140.330 sec (= 2.339 min)
Startup calculation ... 4.347 sec (= 0.072 min) 3.1 %
SCF iterations ... 68.569 sec (= 1.143 min) 48.9 %
Property integrals ... 57.820 sec (= 0.964 min) 41.2 %
SCF Response ... 6.310 sec (= 0.105 min) 4.5 %
Property calculations ... 3.284 sec (= 0.055 min) 2.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 62 msec
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