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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:13:40 2026
* Host name: algochem-pc1
* Process ID: 71097
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.701044 0.711934 0.034937
C -2.785436 0.149691 -0.772329
C -1.288611 0.145244 -0.590529
C -0.686525 -1.236704 -0.733107
C 0.633309 -1.393608 -0.511752
C 1.455221 -0.181173 -0.127770
C 2.890170 -0.525197 0.181811
C 3.598990 -0.161687 1.264153
C 0.725398 0.619536 0.977263
C -0.790912 0.805397 0.718013
H -4.774567 0.658252 -0.203227
H -3.426086 1.246730 0.957540
H -3.134685 -0.371104 -1.683559
H -0.872237 0.753949 -1.435216
H -1.332366 -2.087591 -1.004944
H 1.119888 -2.379236 -0.593443
H 1.483936 0.476590 -1.035537
H 3.387103 -1.141352 -0.590868
H 4.650201 -0.467401 1.380711
H 3.171018 0.451551 2.072637
H 1.223995 1.603269 1.095320
H 0.873436 0.078183 1.934023
H -1.366462 0.361888 1.556116
H -1.053735 1.882835 0.696722
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021
1 C 6.0000 0 12.011 -5.263711 0.282875 -1.459490
2 C 6.0000 0 12.011 -2.435122 0.274471 -1.115938
3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385371
4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967071
5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450
6 C 6.0000 0 12.011 5.461630 -0.992478 0.343573
7 C 6.0000 0 12.011 6.801105 -0.305544 2.388903
8 C 6.0000 0 12.011 1.370804 1.170753 1.846759
9 C 6.0000 0 12.011 -1.494607 1.521980 1.356848
10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043
11 H 1.0000 0 1.008 -6.474364 2.355978 1.809488
12 H 1.0000 0 1.008 -5.923696 -0.701285 -3.181465
13 H 1.0000 0 1.008 -1.648289 1.424757 -2.712165
14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069
15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121445
16 H 1.0000 0 1.008 2.804233 0.900625 -1.956881
17 H 1.0000 0 1.008 6.400697 -2.156843 -1.116579
18 H 1.0000 0 1.008 8.787606 -0.883260 2.609166
19 H 1.0000 0 1.008 5.992356 0.853308 3.916716
20 H 1.0000 0 1.008 2.313015 3.029739 2.069855
21 H 1.0000 0 1.008 1.650555 0.147744 3.654774
22 H 1.0000 0 1.008 -2.582239 0.683869 2.940633
23 H 1.0000 0 1.008 -1.991271 3.558043 1.316614
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343924698586 0.00000000 0.00000000
C 2 1 0 1.507831587557 127.23825111 0.00000000
C 3 2 1 1.514138802153 112.71069491 130.36946556
C 4 3 2 1.347434112971 118.70554923 184.04371481
C 5 4 3 1.514258941295 118.69094124 0.10927023
C 6 5 4 1.507737225361 112.70284938 175.95721286
C 7 6 5 1.343885976363 127.27394462 229.84904600
C 6 5 4 1.547538188575 109.83848112 46.51812503
C 3 2 1 1.547833467714 114.82645125 3.43225394
H 1 2 3 1.100933912435 120.92982749 179.54579197
H 1 2 3 1.101274243315 122.43109405 359.68054297
H 2 1 3 1.106138512541 118.46995159 180.37342738
H 3 2 1 1.121331892381 106.03264586 245.99888101
H 4 3 2 1.102277024445 119.65523307 3.52901425
H 5 4 3 1.102222798306 121.62538027 179.46023879
H 6 5 4 1.121390940610 106.15719841 291.57277364
H 7 6 5 1.106174591805 114.28140932 50.22516044
H 8 7 6 1.100950218530 120.91508133 180.48067285
H 8 7 6 1.101302526867 122.47257165 0.32631520
H 9 6 5 1.109174034562 108.83835445 191.77654502
H 9 6 5 1.109219553404 107.48474792 77.01665794
H 10 3 2 1.109222553949 107.54126646 50.59382888
H 10 3 2 1.109234817275 108.77552168 295.91421617
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539649624940 0.00000000 0.00000000
C 2 1 0 2.849388756558 127.23825111 0.00000000
C 3 2 1 2.861307664812 112.71069491 130.36946556
C 4 3 2 2.546281457018 118.70554923 184.04371481
C 5 4 3 2.861534694890 118.69094124 0.10927023
C 6 5 4 2.849210437850 112.70284938 175.95721286
C 7 6 5 2.539576450543 127.27394462 229.84904600
C 6 5 4 2.924423358192 109.83848112 46.51812503
C 3 2 1 2.924981354896 114.82645125 3.43225394
H 1 2 3 2.080463586048 120.92982749 179.54579197
H 1 2 3 2.081106718207 122.43109405 359.68054297
H 2 1 3 2.090298854885 118.46995159 180.37342738
H 3 2 1 2.119010181831 106.03264586 245.99888101
H 4 3 2 2.083001699914 119.65523307 3.52901425
H 5 4 3 2.082899227363 121.62538027 179.46023879
H 6 5 4 2.119121766814 106.15719841 291.57277364
H 7 6 5 2.090367034814 114.28140932 50.22516044
H 8 7 6 2.080494400102 120.91508133 180.48067285
H 8 7 6 2.081160166374 122.47257165 0.32631520
H 9 6 5 2.096035160179 108.83835445 191.77654502
H 9 6 5 2.096121178323 107.48474792 77.01665794
H 10 3 2 2.096126848533 107.54126646 50.59382888
H 10 3 2 2.096150022859 108.77552168 295.91421617
---------------------
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 ... 48627
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 87712
la=0 lb=0: 5011 shell pairs
la=1 lb=0: 11850 shell pairs
la=1 lb=1: 6759 shell pairs
la=2 lb=0: 5947 shell pairs
la=2 lb=1: 6726 shell pairs
la=2 lb=2: 1723 shell pairs
la=3 lb=0: 2869 shell pairs
la=3 lb=1: 3120 shell pairs
la=3 lb=2: 1588 shell pairs
la=3 lb=3: 380 shell pairs
la=4 lb=0: 878 shell pairs
la=4 lb=1: 996 shell pairs
la=4 lb=2: 506 shell pairs
la=4 lb=3: 233 shell pairs
la=4 lb=4: 41 shell pairs
Checking whether 4 symmetric matrices of dimension 1182 fit in memory
:Max Core in MB = 4096.00
MB in use = 68.86
MB left = 4027.14
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= 498.597730673316 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.018e-06
Time for diagonalization ... 0.106 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.064 sec
Total time needed ... 0.178 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 ... 109480
Total number of batches ... 1722
Average number of points per batch ... 63
Average number of grid points per atom ... 4562
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: 125.6 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 .... 498.5977306733 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 ( 0.2 sec)
promolecular density results
# of electrons = 73.987057736
EX = -55.175774211
EC = -2.414196001
EX+EC = -57.589970212
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.9 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.5 sec
Maximum memory used throughout the entire GUESS-calculation: 119.3 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 -389.3905848655616069 0.00e+00 1.10e-03 3.41e-02 1.51e-01 0.700 5.7
2 -389.5157765245206178 -1.25e-01 8.25e-04 2.08e-02 7.53e-02 0.700 6.3
***Turning on AO-DIIS***
3 -389.5636422796060856 -4.79e-02 4.70e-04 9.66e-03 2.51e-02 0.700 6.4
4 -389.5910242735982933 -2.74e-02 1.06e-03 2.58e-02 1.45e-02 0.000 6.0
5 -389.6515421933442553 -6.05e-02 1.29e-04 4.74e-03 5.37e-03 0.000 5.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6520245896420533 -4.82e-04 6.22e-05 1.22e-03 1.09e-03 5.6
*** Restarting incremental Fock matrix formation ***
7 -389.6520569627180635 -3.24e-05 7.23e-05 1.42e-03 2.93e-04 6.3
8 -389.6520552425532173 1.72e-06 2.19e-05 4.00e-04 6.40e-04 5.2
9 -389.6520617896320005 -6.55e-06 2.19e-05 4.05e-04 2.31e-04 4.7
10 -389.6520616036187334 1.86e-07 4.90e-06 1.90e-04 1.24e-04 5.0
11 -389.6520627223473525 -1.12e-06 6.28e-06 2.24e-04 1.83e-05 5.1
12 -389.6520628532935575 -1.31e-07 2.97e-06 1.71e-04 1.96e-05 4.4
13 -389.6520626831501772 1.70e-07 4.09e-06 2.64e-04 3.14e-06 5.0
14 -389.6520627804629271 -9.73e-08 2.43e-06 1.01e-04 2.81e-06 4.5
15 -389.6520627421326139 3.83e-08 8.23e-06 6.05e-04 1.62e-06 4.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.65206272879249 Eh -10602.97167 eV
Components:
Nuclear Repulsion : 498.59773067331588 Eh 13567.53401 eV
Electronic Energy : -888.24979340210837 Eh -24170.50568 eV
One Electron Energy: -1511.97596674834722 Eh -41142.95772 eV
Two Electron Energy: 623.72617334623885 Eh 16972.45204 eV
Virial components:
Potential Energy : -777.07280115218066 Eh -21145.22592 eV
Kinetic Energy : 387.42073842338817 Eh 10542.25425 eV
Virial Ratio : 2.00575943434129
DFT components:
N(Alpha) : 37.000044624956 electrons
N(Beta) : 37.000044624956 electrons
N(Total) : 74.000089249911 electrons
E(X) : -57.104717757714 Eh
E(C) : -2.412117891694 Eh
E(XC) : -59.516835649407 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.8330e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.0540e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.2274e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0940e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6230e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.7982e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.006529 -272.2915
1 2.0000 -10.006523 -272.2913
2 2.0000 -9.996117 -272.0082
3 2.0000 -9.996096 -272.0076
4 2.0000 -9.992941 -271.9217
5 2.0000 -9.992840 -271.9190
6 2.0000 -9.989489 -271.8278
7 2.0000 -9.988881 -271.8113
8 2.0000 -9.985670 -271.7239
9 2.0000 -9.985650 -271.7234
10 2.0000 -0.789698 -21.4888
11 2.0000 -0.742194 -20.1961
12 2.0000 -0.700593 -19.0641
13 2.0000 -0.685396 -18.6506
14 2.0000 -0.653874 -17.7928
15 2.0000 -0.589731 -16.0474
16 2.0000 -0.564005 -15.3474
17 2.0000 -0.508674 -13.8417
18 2.0000 -0.508482 -13.8365
19 2.0000 -0.458331 -12.4718
20 2.0000 -0.447186 -12.1686
21 2.0000 -0.439880 -11.9698
22 2.0000 -0.413195 -11.2436
23 2.0000 -0.411721 -11.2035
24 2.0000 -0.374555 -10.1922
25 2.0000 -0.372860 -10.1460
26 2.0000 -0.360662 -9.8141
27 2.0000 -0.351565 -9.5666
28 2.0000 -0.342178 -9.3111
29 2.0000 -0.332219 -9.0401
30 2.0000 -0.312843 -8.5129
31 2.0000 -0.290952 -7.9172
32 2.0000 -0.285917 -7.7802
33 2.0000 -0.274954 -7.4819
34 2.0000 -0.237702 -6.4682
35 2.0000 -0.231196 -6.2912
36 2.0000 -0.218228 -5.9383
37 0.0000 -0.028402 -0.7729
38 0.0000 -0.026778 -0.7287
39 0.0000 -0.021888 -0.5956
40 0.0000 -0.002745 -0.0747
41 0.0000 0.006559 0.1785
42 0.0000 0.008468 0.2304
43 0.0000 0.010341 0.2814
44 0.0000 0.027078 0.7368
45 0.0000 0.027355 0.7444
46 0.0000 0.034775 0.9463
47 0.0000 0.045317 1.2331
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.270184
1 C : -0.106628
2 C : -0.115626
3 C : -0.138300
4 C : -0.136471
5 C : -0.119999
6 C : -0.106754
7 C : -0.269720
8 C : -0.182033
9 C : -0.186610
10 H : 0.121556
11 H : 0.096862
12 H : 0.110568
13 H : 0.121149
14 H : 0.110738
15 H : 0.111380
16 H : 0.121827
17 H : 0.110513
18 H : 0.121328
19 H : 0.096518
20 H : 0.144349
21 H : 0.111076
22 H : 0.109345
23 H : 0.145115
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.252834 s : 3.252834
pz : 0.983530 p : 2.951898
px : 0.992915
py : 0.975452
dz2 : 0.013963 d : 0.059384
dxz : 0.011533
dyz : 0.009455
dx2y2 : 0.016481
dxy : 0.007953
f0 : 0.000528 f : 0.005596
f+1 : 0.000885
f-1 : 0.000832
f+2 : 0.001031
f-2 : 0.000929
f+3 : 0.000830
f-3 : 0.000562
g0 : 0.000030 g : 0.000472
g+1 : 0.000076
g-1 : 0.000030
g+2 : 0.000052
g-2 : 0.000072
g+3 : 0.000083
g-3 : 0.000060
g+4 : 0.000047
g-4 : 0.000022
1 C s : 3.220175 s : 3.220175
pz : 0.966682 p : 2.802957
px : 0.878103
py : 0.958172
dz2 : 0.011961 d : 0.074679
dxz : 0.025649
dyz : 0.010042
dx2y2 : 0.005572
dxy : 0.021454
f0 : 0.000917 f : 0.008241
f+1 : 0.001248
f-1 : 0.000902
f+2 : 0.001682
f-2 : 0.000960
f+3 : 0.000942
f-3 : 0.001590
g0 : 0.000039 g : 0.000576
g+1 : 0.000092
g-1 : 0.000027
g+2 : 0.000062
g-2 : 0.000088
g+3 : 0.000096
g-3 : 0.000061
g+4 : 0.000059
g-4 : 0.000052
2 C s : 3.456946 s : 3.456946
pz : 0.896679 p : 2.530169
px : 0.772859
py : 0.860632
dz2 : 0.020401 d : 0.118889
dxz : 0.028057
dyz : 0.026921
dx2y2 : 0.021473
dxy : 0.022037
f0 : 0.001448 f : 0.009080
f+1 : 0.001017
f-1 : 0.000875
f+2 : 0.001479
f-2 : 0.001212
f+3 : 0.001173
f-3 : 0.001876
g0 : 0.000058 g : 0.000541
g+1 : 0.000050
g-1 : 0.000066
g+2 : 0.000064
g-2 : 0.000063
g+3 : 0.000061
g-3 : 0.000015
g+4 : 0.000079
g-4 : 0.000085
3 C s : 3.260771 s : 3.260771
pz : 0.979204 p : 2.787689
px : 0.876720
py : 0.931764
dz2 : 0.004532 d : 0.080664
dxz : 0.015838
dyz : 0.013755
dx2y2 : 0.014897
dxy : 0.031642
f0 : 0.001103 f : 0.008599
f+1 : 0.000905
f-1 : 0.000645
f+2 : 0.001342
f-2 : 0.000560
f+3 : 0.001542
f-3 : 0.002502
g0 : 0.000029 g : 0.000577
g+1 : 0.000053
g-1 : 0.000025
g+2 : 0.000056
g-2 : 0.000020
g+3 : 0.000091
g-3 : 0.000023
g+4 : 0.000148
g-4 : 0.000130
4 C s : 3.259566 s : 3.259566
pz : 0.966544 p : 2.787520
px : 0.864359
py : 0.956617
dz2 : 0.006003 d : 0.080213
dxz : 0.020240
dyz : 0.009268
dx2y2 : 0.017472
dxy : 0.027231
f0 : 0.000895 f : 0.008596
f+1 : 0.000945
f-1 : 0.000870
f+2 : 0.001202
f-2 : 0.000673
f+3 : 0.001552
f-3 : 0.002458
g0 : 0.000033 g : 0.000577
g+1 : 0.000056
g-1 : 0.000014
g+2 : 0.000056
g-2 : 0.000028
g+3 : 0.000088
g-3 : 0.000026
g+4 : 0.000123
g-4 : 0.000151
5 C s : 3.459211 s : 3.459211
pz : 0.922211 p : 2.532301
px : 0.748606
py : 0.861483
dz2 : 0.024548 d : 0.118853
dxz : 0.021475
dyz : 0.030993
dx2y2 : 0.024426
dxy : 0.017411
f0 : 0.001142 f : 0.009092
f+1 : 0.001055
f-1 : 0.001093
f+2 : 0.001483
f-2 : 0.001230
f+3 : 0.001158
f-3 : 0.001932
g0 : 0.000039 g : 0.000542
g+1 : 0.000040
g-1 : 0.000065
g+2 : 0.000069
g-2 : 0.000064
g+3 : 0.000065
g-3 : 0.000057
g+4 : 0.000073
g-4 : 0.000070
6 C s : 3.220119 s : 3.220119
pz : 0.941704 p : 2.803342
px : 0.897811
py : 0.963827
dz2 : 0.013794 d : 0.074482
dxz : 0.022951
dyz : 0.016339
dx2y2 : 0.003880
dxy : 0.017517
f0 : 0.001295 f : 0.008234
f+1 : 0.001481
f-1 : 0.000868
f+2 : 0.001432
f-2 : 0.001318
f+3 : 0.000726
f-3 : 0.001114
g0 : 0.000072 g : 0.000576
g+1 : 0.000115
g-1 : 0.000020
g+2 : 0.000073
g-2 : 0.000111
g+3 : 0.000055
g-3 : 0.000056
g+4 : 0.000037
g-4 : 0.000037
7 C s : 3.253041 s : 3.253041
pz : 0.953895 p : 2.951412
px : 1.011497
py : 0.986020
dz2 : 0.015048 d : 0.059197
dxz : 0.011584
dyz : 0.012557
dx2y2 : 0.011191
dxy : 0.008817
f0 : 0.000973 f : 0.005599
f+1 : 0.001035
f-1 : 0.000842
f+2 : 0.000959
f-2 : 0.000950
f+3 : 0.000295
f-3 : 0.000546
g0 : 0.000063 g : 0.000471
g+1 : 0.000098
g-1 : 0.000016
g+2 : 0.000073
g-2 : 0.000103
g+3 : 0.000042
g-3 : 0.000040
g+4 : 0.000010
g-4 : 0.000027
8 C s : 3.312578 s : 3.312578
pz : 0.962381 p : 2.757241
px : 0.833628
py : 0.961232
dz2 : 0.021553 d : 0.104711
dxz : 0.019724
dyz : 0.014661
dx2y2 : 0.018332
dxy : 0.030440
f0 : 0.000931 f : 0.007066
f+1 : 0.000977
f-1 : 0.000887
f+2 : 0.001323
f-2 : 0.000837
f+3 : 0.000950
f-3 : 0.001162
g0 : 0.000033 g : 0.000436
g+1 : 0.000042
g-1 : 0.000060
g+2 : 0.000062
g-2 : 0.000044
g+3 : 0.000053
g-3 : 0.000028
g+4 : 0.000048
g-4 : 0.000065
9 C s : 3.316260 s : 3.316260
pz : 0.915992 p : 2.758154
px : 0.855207
py : 0.986955
dz2 : 0.015747 d : 0.104704
dxz : 0.030459
dyz : 0.009476
dx2y2 : 0.022756
dxy : 0.026266
f0 : 0.001137 f : 0.007057
f+1 : 0.001027
f-1 : 0.000827
f+2 : 0.001076
f-2 : 0.001121
f+3 : 0.000652
f-3 : 0.001217
g0 : 0.000053 g : 0.000435
g+1 : 0.000048
g-1 : 0.000039
g+2 : 0.000075
g-2 : 0.000049
g+3 : 0.000029
g-3 : 0.000028
g+4 : 0.000047
g-4 : 0.000067
10 H s : 0.831666 s : 0.831666
pz : 0.012841 p : 0.042298
px : 0.013324
py : 0.016133
dz2 : 0.000421 d : 0.004395
dxz : 0.001409
dyz : 0.000088
dx2y2 : 0.001168
dxy : 0.001310
f0 : 0.000007 f : 0.000085
f+1 : 0.000017
f-1 : 0.000000
f+2 : 0.000014
f-2 : -0.000000
f+3 : 0.000046
f-3 : 0.000001
11 H s : 0.851848 s : 0.851848
pz : 0.017252 p : 0.046533
px : 0.012666
py : 0.016615
dz2 : 0.001405 d : 0.004669
dxz : 0.001060
dyz : 0.001289
dx2y2 : 0.000500
dxy : 0.000416
f0 : 0.000005 f : 0.000088
f+1 : 0.000013
f-1 : 0.000050
f+2 : 0.000006
f-2 : 0.000013
f+3 : 0.000001
f-3 : -0.000000
12 H s : 0.842055 s : 0.842055
pz : 0.014754 p : 0.042379
px : 0.010997
py : 0.016628
dz2 : 0.001295 d : 0.004917
dxz : 0.001321
dyz : 0.001239
dx2y2 : 0.000547
dxy : 0.000516
f0 : 0.000002 f : 0.000081
f+1 : 0.000019
f-1 : 0.000039
f+2 : 0.000001
f-2 : 0.000019
f+3 : 0.000002
f-3 : -0.000000
13 H s : 0.821542 s : 0.821542
pz : 0.018526 p : 0.050769
px : 0.016114
py : 0.016128
dz2 : 0.002050 d : 0.006457
dxz : 0.001032
dyz : 0.001255
dx2y2 : 0.001387
dxy : 0.000733
f0 : 0.000005 f : 0.000084
f+1 : 0.000013
f-1 : 0.000029
f+2 : 0.000005
f-2 : 0.000026
f+3 : 0.000004
f-3 : 0.000002
14 H s : 0.840926 s : 0.840926
pz : 0.017667 p : 0.043478
px : 0.012235
py : 0.013576
dz2 : 0.000626 d : 0.004777
dxz : 0.000603
dyz : 0.000824
dx2y2 : 0.001512
dxy : 0.001212
f0 : 0.000010 f : 0.000080
f+1 : 0.000006
f-1 : 0.000009
f+2 : 0.000001
f-2 : 0.000016
f+3 : 0.000038
f-3 : -0.000000
15 H s : 0.840316 s : 0.840316
pz : 0.017495 p : 0.043448
px : 0.011280
py : 0.014673
dz2 : 0.000556 d : 0.004775
dxz : 0.000346
dyz : 0.001028
dx2y2 : 0.001598
dxy : 0.001247
f0 : 0.000001 f : 0.000080
f+1 : 0.000006
f-1 : 0.000025
f+2 : 0.000000
f-2 : 0.000001
f+3 : 0.000050
f-3 : -0.000004
16 H s : 0.821158 s : 0.821158
pz : 0.017971 p : 0.050488
px : 0.016962
py : 0.015555
dz2 : 0.001891 d : 0.006443
dxz : 0.001362
dyz : 0.001518
dx2y2 : 0.000782
dxy : 0.000889
f0 : 0.000003 f : 0.000084
f+1 : 0.000001
f-1 : 0.000052
f+2 : 0.000022
f-2 : 0.000002
f+3 : 0.000001
f-3 : 0.000002
17 H s : 0.842057 s : 0.842057
pz : 0.012765 p : 0.042428
px : 0.012524
py : 0.017140
dz2 : 0.001208 d : 0.004922
dxz : 0.000983
dyz : 0.001118
dx2y2 : 0.000728
dxy : 0.000885
f0 : 0.000003 f : 0.000081
f+1 : 0.000013
f-1 : 0.000018
f+2 : 0.000000
f-2 : 0.000039
f+3 : 0.000006
f-3 : 0.000001
18 H s : 0.831931 s : 0.831931
pz : 0.012446 p : 0.042261
px : 0.013935
py : 0.015880
dz2 : 0.000430 d : 0.004394
dxz : 0.001276
dyz : 0.000170
dx2y2 : 0.001198
dxy : 0.001320
f0 : 0.000001 f : 0.000085
f+1 : 0.000027
f-1 : 0.000002
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000023
f-3 : 0.000030
19 H s : 0.852175 s : 0.852175
pz : 0.015257 p : 0.046541
px : 0.014025
py : 0.017259
dz2 : 0.001273 d : 0.004678
dxz : 0.000910
dyz : 0.001203
dx2y2 : 0.000653
dxy : 0.000639
f0 : 0.000001 f : 0.000088
f+1 : 0.000014
f-1 : 0.000030
f+2 : 0.000005
f-2 : 0.000033
f+3 : 0.000005
f-3 : -0.000000
20 H s : 0.811154 s : 0.811154
pz : 0.014170 p : 0.039041
px : 0.014315
py : 0.010556
dz2 : 0.000429 d : 0.005372
dxz : 0.000413
dyz : 0.001601
dx2y2 : 0.001577
dxy : 0.001351
f0 : 0.000003 f : 0.000084
f+1 : 0.000005
f-1 : 0.000022
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000047
f-3 : 0.000001
21 H s : 0.838435 s : 0.838435
pz : 0.018521 p : 0.044804
px : 0.015591
py : 0.010692
dz2 : 0.002069 d : 0.005599
dxz : 0.001427
dyz : 0.000987
dx2y2 : 0.000646
dxy : 0.000471
f0 : 0.000011 f : 0.000086
f+1 : 0.000005
f-1 : 0.000054
f+2 : 0.000011
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000001
22 H s : 0.840070 s : 0.840070
pz : 0.017079 p : 0.044880
px : 0.017121
py : 0.010680
dz2 : 0.001874 d : 0.005619
dxz : 0.001339
dyz : 0.000704
dx2y2 : 0.001194
dxy : 0.000507
f0 : 0.000003 f : 0.000086
f+1 : 0.000030
f-1 : 0.000016
f+2 : 0.000004
f-2 : 0.000028
f+3 : 0.000001
f-3 : 0.000004
23 H s : 0.810195 s : 0.810195
pz : 0.013649 p : 0.039222
px : 0.015017
py : 0.010556
dz2 : 0.000498 d : 0.005384
dxz : 0.000119
dyz : 0.001755
dx2y2 : 0.001309
dxy : 0.001702
f0 : 0.000001 f : 0.000085
f+1 : 0.000002
f-1 : 0.000029
f+2 : 0.000002
f-2 : -0.000000
f+3 : 0.000023
f-3 : 0.000027
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.224259
1 C : 0.076276
2 C : -0.074053
3 C : 0.110775
4 C : 0.110923
5 C : -0.074234
6 C : 0.076123
7 C : 0.224198
8 C : 0.136343
9 C : 0.136592
10 H : -0.097066
11 H : -0.098859
12 H : -0.070175
13 H : -0.033283
14 H : -0.074746
15 H : -0.074766
16 H : -0.033195
17 H : -0.070117
18 H : -0.097058
19 H : -0.098766
20 H : -0.049876
21 H : -0.049600
22 H : -0.049902
23 H : -0.049794
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.568788 s : 2.568788
pz : 0.945626 p : 2.798873
px : 1.001936
py : 0.851311
dz2 : 0.093224 d : 0.367952
dxz : 0.074613
dyz : 0.064864
dx2y2 : 0.092651
dxy : 0.042600
f0 : 0.003161 f : 0.037746
f+1 : 0.008161
f-1 : 0.005429
f+2 : 0.005643
f-2 : 0.006282
f+3 : 0.006082
f-3 : 0.002989
g0 : 0.000129 g : 0.002381
g+1 : 0.000257
g-1 : 0.000354
g+2 : 0.000181
g-2 : 0.000440
g+3 : 0.000339
g-3 : 0.000201
g+4 : 0.000312
g-4 : 0.000168
1 C s : 2.560799 s : 2.560799
pz : 0.941446 p : 2.749086
px : 0.970187
py : 0.837453
dz2 : 0.105797 d : 0.558741
dxz : 0.146707
dyz : 0.066448
dx2y2 : 0.119016
dxy : 0.120773
f0 : 0.005490 f : 0.052206
f+1 : 0.010100
f-1 : 0.005450
f+2 : 0.008594
f-2 : 0.006653
f+3 : 0.006843
f-3 : 0.009076
g0 : 0.000169 g : 0.002892
g+1 : 0.000325
g-1 : 0.000308
g+2 : 0.000235
g-2 : 0.000504
g+3 : 0.000431
g-3 : 0.000183
g+4 : 0.000334
g-4 : 0.000403
2 C s : 2.495900 s : 2.495900
pz : 0.914144 p : 2.768483
px : 0.929247
py : 0.925091
dz2 : 0.135193 d : 0.732291
dxz : 0.134735
dyz : 0.150868
dx2y2 : 0.168412
dxy : 0.143085
f0 : 0.010754 f : 0.074958
f+1 : 0.009495
f-1 : 0.008597
f+2 : 0.011199
f-2 : 0.010791
f+3 : 0.010295
f-3 : 0.013827
g0 : 0.000243 g : 0.002421
g+1 : 0.000271
g-1 : 0.000218
g+2 : 0.000253
g-2 : 0.000301
g+3 : 0.000353
g-3 : 0.000122
g+4 : 0.000340
g-4 : 0.000320
3 C s : 2.552021 s : 2.552021
pz : 0.792826 p : 2.742843
px : 1.019731
py : 0.930286
dz2 : 0.041902 d : 0.536307
dxz : 0.071882
dyz : 0.069442
dx2y2 : 0.149272
dxy : 0.203809
f0 : 0.003865 f : 0.055165
f+1 : 0.004614
f-1 : 0.003663
f+2 : 0.010232
f-2 : 0.003682
f+3 : 0.011341
f-3 : 0.017768
g0 : 0.000184 g : 0.002888
g+1 : 0.000390
g-1 : 0.000267
g+2 : 0.000354
g-2 : 0.000273
g+3 : 0.000285
g-3 : 0.000120
g+4 : 0.000546
g-4 : 0.000469
4 C s : 2.552022 s : 2.552022
pz : 0.791470 p : 2.742838
px : 1.011110
py : 0.940258
dz2 : 0.050103 d : 0.536168
dxz : 0.087685
dyz : 0.049951
dx2y2 : 0.157712
dxy : 0.190717
f0 : 0.002969 f : 0.055161
f+1 : 0.004748
f-1 : 0.004907
f+2 : 0.008849
f-2 : 0.005027
f+3 : 0.012054
f-3 : 0.016607
g0 : 0.000256 g : 0.002888
g+1 : 0.000389
g-1 : 0.000166
g+2 : 0.000339
g-2 : 0.000339
g+3 : 0.000224
g-3 : 0.000168
g+4 : 0.000320
g-4 : 0.000687
5 C s : 2.495893 s : 2.495893
pz : 0.918035 p : 2.768467
px : 0.925047
py : 0.925384
dz2 : 0.129180 d : 0.732486
dxz : 0.123271
dyz : 0.159615
dx2y2 : 0.162525
dxy : 0.157895
f0 : 0.008837 f : 0.074966
f+1 : 0.009350
f-1 : 0.010485
f+2 : 0.012225
f-2 : 0.009338
f+3 : 0.010079
f-3 : 0.014652
g0 : 0.000220 g : 0.002421
g+1 : 0.000239
g-1 : 0.000246
g+2 : 0.000324
g-2 : 0.000203
g+3 : 0.000250
g-3 : 0.000290
g+4 : 0.000366
g-4 : 0.000283
6 C s : 2.560780 s : 2.560780
pz : 0.970647 p : 2.749150
px : 0.945132
py : 0.833371
dz2 : 0.106709 d : 0.558844
dxz : 0.163070
dyz : 0.096292
dx2y2 : 0.091720
dxy : 0.101052
f0 : 0.008373 f : 0.052211
f+1 : 0.008925
f-1 : 0.005973
f+2 : 0.009223
f-2 : 0.007045
f+3 : 0.006737
f-3 : 0.005934
g0 : 0.000280 g : 0.002893
g+1 : 0.000345
g-1 : 0.000214
g+2 : 0.000502
g-2 : 0.000513
g+3 : 0.000266
g-3 : 0.000247
g+4 : 0.000244
g-4 : 0.000281
7 C s : 2.568804 s : 2.568804
pz : 0.966356 p : 2.798933
px : 0.978258
py : 0.854319
dz2 : 0.094244 d : 0.367939
dxz : 0.092606
dyz : 0.078176
dx2y2 : 0.066297
dxy : 0.036615
f0 : 0.005649 f : 0.037745
f+1 : 0.007891
f-1 : 0.006068
f+2 : 0.006392
f-2 : 0.005532
f+3 : 0.003519
f-3 : 0.002695
g0 : 0.000270 g : 0.002381
g+1 : 0.000222
g-1 : 0.000245
g+2 : 0.000501
g-2 : 0.000484
g+3 : 0.000195
g-3 : 0.000112
g+4 : 0.000085
g-4 : 0.000267
8 C s : 2.489823 s : 2.489823
pz : 0.912112 p : 2.744585
px : 0.892565
py : 0.939907
dz2 : 0.122926 d : 0.568065
dxz : 0.105919
dyz : 0.092631
dx2y2 : 0.119345
dxy : 0.127245
f0 : 0.006978 f : 0.059470
f+1 : 0.008325
f-1 : 0.009765
f+2 : 0.009754
f-2 : 0.006883
f+3 : 0.010103
f-3 : 0.007662
g0 : 0.000091 g : 0.001714
g+1 : 0.000221
g-1 : 0.000228
g+2 : 0.000229
g-2 : 0.000173
g+3 : 0.000201
g-3 : 0.000152
g+4 : 0.000143
g-4 : 0.000276
9 C s : 2.489867 s : 2.489867
pz : 0.900638 p : 2.744575
px : 0.899767
py : 0.944171
dz2 : 0.119847 d : 0.567791
dxz : 0.139982
dyz : 0.075578
dx2y2 : 0.136685
dxy : 0.095700
f0 : 0.007860 f : 0.059461
f+1 : 0.009888
f-1 : 0.008528
f+2 : 0.007138
f-2 : 0.009850
f+3 : 0.006425
f-3 : 0.009773
g0 : 0.000245 g : 0.001714
g+1 : 0.000179
g-1 : 0.000094
g+2 : 0.000252
g-2 : 0.000273
g+3 : 0.000121
g-3 : 0.000163
g+4 : 0.000103
g-4 : 0.000284
10 H s : 0.791074 s : 0.791074
pz : 0.063435 p : 0.242487
px : 0.114061
py : 0.064991
dz2 : 0.006811 d : 0.061868
dxz : 0.019662
dyz : 0.001035
dx2y2 : 0.015565
dxy : 0.018796
f0 : 0.000169 f : 0.001637
f+1 : 0.000284
f-1 : 0.000023
f+2 : 0.000321
f-2 : 0.000061
f+3 : 0.000310
f-3 : 0.000468
11 H s : 0.783417 s : 0.783417
pz : 0.104388 p : 0.251510
px : 0.067319
py : 0.079804
dz2 : 0.019094 d : 0.062299
dxz : 0.014997
dyz : 0.016097
dx2y2 : 0.006507
dxy : 0.005604
f0 : 0.000426 f : 0.001631
f+1 : 0.000237
f-1 : 0.000340
f+2 : 0.000290
f-2 : 0.000248
f+3 : 0.000035
f-3 : 0.000055
12 H s : 0.771681 s : 0.771681
pz : 0.102205 p : 0.233415
px : 0.057294
py : 0.073916
dz2 : 0.018823 d : 0.063407
dxz : 0.015712
dyz : 0.015875
dx2y2 : 0.006970
dxy : 0.006027
f0 : 0.000399 f : 0.001671
f+1 : 0.000265
f-1 : 0.000322
f+2 : 0.000305
f-2 : 0.000273
f+3 : 0.000043
f-3 : 0.000065
13 H s : 0.722345 s : 0.722345
pz : 0.092008 p : 0.241225
px : 0.069842
py : 0.079376
dz2 : 0.020662 d : 0.067999
dxz : 0.012719
dyz : 0.014792
dx2y2 : 0.012180
dxy : 0.007645
f0 : 0.000380 f : 0.001714
f+1 : 0.000184
f-1 : 0.000305
f+2 : 0.000357
f-2 : 0.000282
f+3 : 0.000071
f-3 : 0.000135
14 H s : 0.774045 s : 0.774045
pz : 0.069350 p : 0.235645
px : 0.074124
py : 0.092171
dz2 : 0.007029 d : 0.063355
dxz : 0.008225
dyz : 0.011658
dx2y2 : 0.020018
dxy : 0.016426
f0 : 0.000147 f : 0.001701
f+1 : 0.000128
f-1 : 0.000190
f+2 : 0.000097
f-2 : 0.000314
f+3 : 0.000352
f-3 : 0.000471
15 H s : 0.774041 s : 0.774041
pz : 0.065719 p : 0.235658
px : 0.063814
py : 0.106125
dz2 : 0.005606 d : 0.063365
dxz : 0.004474
dyz : 0.015078
dx2y2 : 0.019924
dxy : 0.018283
f0 : 0.000200 f : 0.001701
f+1 : 0.000066
f-1 : 0.000170
f+2 : 0.000116
f-2 : 0.000244
f+3 : 0.000354
f-3 : 0.000551
16 H s : 0.722425 s : 0.722425
pz : 0.098951 p : 0.241092
px : 0.059319
py : 0.082822
dz2 : 0.020330 d : 0.067965
dxz : 0.014868
dyz : 0.017017
dx2y2 : 0.007412
dxy : 0.008340
f0 : 0.000398 f : 0.001713
f+1 : 0.000190
f-1 : 0.000394
f+2 : 0.000267
f-2 : 0.000333
f+3 : 0.000076
f-3 : 0.000055
17 H s : 0.771654 s : 0.771654
pz : 0.088225 p : 0.233386
px : 0.065174
py : 0.079987
dz2 : 0.016935 d : 0.063406
dxz : 0.012647
dyz : 0.014271
dx2y2 : 0.009791
dxy : 0.009762
f0 : 0.000271 f : 0.001671
f+1 : 0.000215
f-1 : 0.000293
f+2 : 0.000335
f-2 : 0.000311
f+3 : 0.000099
f-3 : 0.000147
18 H s : 0.791054 s : 0.791054
pz : 0.058276 p : 0.242497
px : 0.114019
py : 0.070202
dz2 : 0.005723 d : 0.061871
dxz : 0.019315
dyz : 0.002104
dx2y2 : 0.016464
dxy : 0.018265
f0 : 0.000199 f : 0.001636
f+1 : 0.000217
f-1 : 0.000042
f+2 : 0.000247
f-2 : 0.000129
f+3 : 0.000399
f-3 : 0.000403
19 H s : 0.783529 s : 0.783529
pz : 0.091072 p : 0.251328
px : 0.074972
py : 0.085284
dz2 : 0.017957 d : 0.062278
dxz : 0.012128
dyz : 0.014622
dx2y2 : 0.009154
dxy : 0.008418
f0 : 0.000308 f : 0.001631
f+1 : 0.000198
f-1 : 0.000317
f+2 : 0.000335
f-2 : 0.000283
f+3 : 0.000076
f-3 : 0.000115
20 H s : 0.747885 s : 0.747885
pz : 0.061505 p : 0.234369
px : 0.069244
py : 0.103619
dz2 : 0.005432 d : 0.065916
dxz : 0.004160
dyz : 0.019285
dx2y2 : 0.019748
dxy : 0.017291
f0 : 0.000221 f : 0.001707
f+1 : 0.000068
f-1 : 0.000166
f+2 : 0.000197
f-2 : 0.000215
f+3 : 0.000325
f-3 : 0.000515
21 H s : 0.742620 s : 0.742620
pz : 0.101771 p : 0.238470
px : 0.060256
py : 0.076443
dz2 : 0.022046 d : 0.066792
dxz : 0.016130
dyz : 0.016831
dx2y2 : 0.006387
dxy : 0.005398
f0 : 0.000513 f : 0.001719
f+1 : 0.000262
f-1 : 0.000360
f+2 : 0.000251
f-2 : 0.000256
f+3 : 0.000028
f-3 : 0.000048
22 H s : 0.742637 s : 0.742637
pz : 0.091215 p : 0.238737
px : 0.075373
py : 0.072149
dz2 : 0.020090 d : 0.066809
dxz : 0.014637
dyz : 0.013310
dx2y2 : 0.011512
dxy : 0.007261
f0 : 0.000379 f : 0.001719
f+1 : 0.000309
f-1 : 0.000193
f+2 : 0.000380
f-2 : 0.000260
f+3 : 0.000106
f-3 : 0.000092
23 H s : 0.747808 s : 0.747808
pz : 0.060145 p : 0.234354
px : 0.061114
py : 0.113094
dz2 : 0.005490 d : 0.065925
dxz : 0.000804
dyz : 0.021738
dx2y2 : 0.017563
dxy : 0.020329
f0 : 0.000216 f : 0.001707
f+1 : 0.000049
f-1 : 0.000194
f+2 : 0.000329
f-2 : 0.000046
f+3 : 0.000439
f-3 : 0.000434
*****************************
* 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 6.2702 6.0000 -0.2702 3.9085 3.9085 0.0000
1 C 6.1066 6.0000 -0.1066 3.7548 3.7548 -0.0000
2 C 6.1156 6.0000 -0.1156 3.4845 3.4845 -0.0000
3 C 6.1383 6.0000 -0.1383 3.7706 3.7706 0.0000
4 C 6.1365 6.0000 -0.1365 3.7667 3.7667 0.0000
5 C 6.1200 6.0000 -0.1200 3.4870 3.4870 -0.0000
6 C 6.1068 6.0000 -0.1068 3.7538 3.7538 0.0000
7 C 6.2697 6.0000 -0.2697 3.9083 3.9083 0.0000
8 C 6.1820 6.0000 -0.1820 3.5688 3.5688 0.0000
9 C 6.1866 6.0000 -0.1866 3.5730 3.5730 0.0000
10 H 0.8784 1.0000 0.1216 1.0217 1.0217 -0.0000
11 H 0.9031 1.0000 0.0969 1.0352 1.0352 0.0000
12 H 0.8894 1.0000 0.1106 1.0118 1.0118 -0.0000
13 H 0.8789 1.0000 0.1211 1.0180 1.0180 -0.0000
14 H 0.8893 1.0000 0.1107 1.0259 1.0259 0.0000
15 H 0.8886 1.0000 0.1114 1.0252 1.0252 -0.0000
16 H 0.8782 1.0000 0.1218 1.0179 1.0179 0.0000
17 H 0.8895 1.0000 0.1105 1.0119 1.0119 -0.0000
18 H 0.8787 1.0000 0.1213 1.0216 1.0216 -0.0000
19 H 0.9035 1.0000 0.0965 1.0352 1.0352 0.0000
20 H 0.8557 1.0000 0.1443 0.9906 0.9906 0.0000
21 H 0.8889 1.0000 0.1111 1.0191 1.0191 -0.0000
22 H 0.8907 1.0000 0.1093 1.0195 1.0195 -0.0000
23 H 0.8549 1.0000 0.1451 0.9909 0.9909 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8304 B( 0-C , 10-H ) : 0.9977 B( 0-C , 11-H ) : 1.0068
B( 1-C , 2-C ) : 0.9136 B( 1-C , 12-H ) : 1.0037 B( 2-C , 3-C ) : 0.9242
B( 2-C , 9-C ) : 0.6879 B( 2-C , 13-H ) : 0.9549 B( 3-C , 4-C ) : 1.7772
B( 3-C , 14-H ) : 1.0158 B( 4-C , 5-C ) : 0.9235 B( 4-C , 15-H ) : 1.0155
B( 5-C , 6-C ) : 0.9143 B( 5-C , 8-C ) : 0.6877 B( 5-C , 16-H ) : 0.9543
B( 6-C , 7-C ) : 1.8299 B( 6-C , 17-H ) : 1.0038 B( 7-C , 18-H ) : 0.9976
B( 7-C , 19-H ) : 1.0073 B( 8-C , 9-C ) : 0.8639 B( 8-C , 20-H ) : 1.0028
B( 8-C , 21-H ) : 0.9958 B( 9-C , 22-H ) : 0.9965 B( 9-C , 23-H ) : 1.0035
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 25 sec
Total time .... 85.722 sec
Sum of individual times .... 81.577 sec ( 95.2%)
SCF preparation .... 0.598 sec ( 0.7%)
Fock matrix formation .... 73.654 sec ( 85.9%)
Startup .... 0.205 sec ( 0.3% of F)
Split-RI-J .... 48.398 sec ( 65.7% of F)
XC integration .... 28.256 sec ( 38.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.086 sec ( 7.4% of XC)
Density eval. .... 10.389 sec ( 36.8% of XC)
XC-Functional eval. .... 0.153 sec ( 0.5% of XC)
XC-Potential eval. .... 13.351 sec ( 47.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.745 sec ( 0.9%)
Total Energy calculation .... 0.371 sec ( 0.4%)
Population analysis .... 0.280 sec ( 0.3%)
Orbital Transformation .... 0.607 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.737 sec ( 3.2%)
SOSCF solution .... 2.585 sec ( 3.0%)
Finished LeanSCF after 85.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 149.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 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 ... ( 0.0078, -0.1652, 0.1192)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.4 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 27.3 sec)
DFT XC-terms ... done ( 38.5 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 ( 1.1 sec)
Calculating the xc-kernel ... done ( 0.1 sec)
Building VXC[dS/dB_ij] ... done ( 8.0 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 76.4 sec)
Property integrals calculated in 76.5 sec
Maximum memory used throughout the entire PROPINT-calculation: 320.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.652062728792
------------------------- --------------------
************************************************************
* 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 ... 0.007832 -0.165225 0.119174
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 = 1.9112e-01 ( 2.8 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.2233e-03 ( 2.3 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.6913e-05 ( 1.8 sec 3/ 3 done)
CP-SCF equations solved in 6.9 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 184.3 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 ... 0.007832 -0.165225 0.119174
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 : -389.6520627287924867 Eh
Basis : AO
X Y Z
Electronic contribution: 0.128269373 -2.041471810 -2.206203920
Nuclear contribution : -0.101873648 2.149011196 2.123449133
-----------------------------------------
Total Dipole Moment : 0.026395724 0.107539386 -0.082754787
-----------------------------------------
Magnitude (a.u.) : 0.138238231
Magnitude (Debye) : 0.351373659
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.122842 0.023140 0.020286
Rotational constants in MHz : 3682.712497 693.709613 608.146895
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000376 -0.025741 0.135820
x,y,z [Debye]: 0.000955 -0.065428 0.345227
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.9 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.120 -7.987 -5.505
-4.803 238.367 15.121
-4.943 14.722 251.050
Paramagnetic contribution to the shielding tensor (ppm):
-257.286 -14.366 -51.516
-13.655 -109.840 -74.767
-45.708 -74.278 -196.562
Total shielding tensor (ppm):
7.833 -22.353 -57.021
-18.457 128.527 -59.646
-50.651 -59.556 54.488
Diagonalized sT*s matrix:
sDSO 256.633 269.540 228.363 iso= 251.512
sPSO -297.759 -199.764 -66.165 iso= -187.896
--------------- --------------- ---------------
Total -41.125 69.776 162.197 iso= 63.616
Orientation:
X 0.8259635 -0.5601757 -0.0631470
Y 0.2410903 0.4522769 -0.8586740
Z 0.5095683 0.6940092 0.5086171
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.065 -6.035 -4.261
-4.645 242.027 8.854
1.222 7.137 253.596
Paramagnetic contribution to the shielding tensor (ppm):
-278.413 -19.213 -52.290
-15.995 -145.244 -90.379
-56.459 -80.712 -254.534
Total shielding tensor (ppm):
-8.348 -25.248 -56.552
-20.640 96.783 -81.525
-55.237 -73.575 -0.939
Diagonalized sT*s matrix:
sDSO 269.862 257.962 237.864 iso= 255.229
sPSO -233.680 -346.119 -98.394 iso= -226.064
--------------- --------------- ---------------
Total 36.182 -88.157 139.471 iso= 29.165
Orientation:
X 0.8139986 0.5791118 -0.0451202
Y -0.3437374 0.4176249 -0.8410910
Z -0.4682424 0.7001564 0.5390084
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.879 -2.824 5.041
-3.640 244.916 0.166
5.813 0.297 235.477
Paramagnetic contribution to the shielding tensor (ppm):
-113.062 -1.936 -3.126
2.250 -113.565 -5.969
-11.053 -5.167 -97.358
Total shielding tensor (ppm):
136.817 -4.759 1.915
-1.391 131.351 -5.803
-5.240 -4.869 138.119
Diagonalized sT*s matrix:
sDSO 243.570 249.310 237.392 iso= 243.424
sPSO -116.418 -111.229 -96.339 iso= -107.995
--------------- --------------- ---------------
Total 127.152 138.081 141.053 iso= 135.429
Orientation:
X 0.3380948 0.9410884 -0.0066712
Y 0.8234265 -0.2992412 -0.4821032
Z 0.4556980 -0.1575033 0.8760891
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.845 -5.681 4.977
-2.312 266.002 2.198
5.203 2.890 235.741
Paramagnetic contribution to the shielding tensor (ppm):
-222.931 -16.480 -25.229
-30.261 -319.567 -40.257
-29.186 -39.874 -108.878
Total shielding tensor (ppm):
43.914 -22.161 -20.252
-32.573 -53.565 -38.059
-23.984 -36.983 126.863
Diagonalized sT*s matrix:
sDSO 270.427 263.376 234.785 iso= 256.196
sPSO -228.062 -325.872 -97.443 iso= -217.126
--------------- --------------- ---------------
Total 42.365 -62.496 137.342 iso= 39.070
Orientation:
X 0.8513896 0.4894005 -0.1887404
Y -0.5193740 0.8368954 -0.1727910
Z 0.0733919 0.2451393 0.9667059
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.909 3.592 6.468
0.655 264.546 2.544
6.367 4.499 236.292
Paramagnetic contribution to the shielding tensor (ppm):
-216.752 5.692 -22.109
18.670 -328.125 -32.383
-18.602 -37.485 -106.838
Total shielding tensor (ppm):
51.157 9.284 -15.641
19.325 -63.578 -29.839
-12.235 -32.986 129.454
Diagonalized sT*s matrix:
sDSO 270.351 263.515 234.880 iso= 256.249
sPSO -227.996 -326.248 -97.471 iso= -217.238
--------------- --------------- ---------------
Total 42.356 -62.733 137.409 iso= 39.011
Orientation:
X 0.9250864 0.3353489 -0.1782030
Y 0.3058522 -0.9360793 -0.1738103
Z 0.2250992 -0.1062858 0.9685214
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
252.745 0.687 0.967
1.485 243.866 1.467
0.254 1.457 233.690
Paramagnetic contribution to the shielding tensor (ppm):
-115.021 3.994 -4.450
0.089 -114.043 -6.022
3.411 -5.783 -95.119
Total shielding tensor (ppm):
137.724 4.681 -3.484
1.574 129.822 -4.554
3.665 -4.326 138.572
Diagonalized sT*s matrix:
sDSO 243.515 249.315 237.470 iso= 243.433
sPSO -116.365 -111.273 -96.544 iso= -108.061
--------------- --------------- ---------------
Total 127.150 138.041 140.926 iso= 135.373
Orientation:
X 0.2677255 0.8813437 0.3893024
Y -0.8959323 0.0790865 0.4370934
Z -0.3544410 0.4658097 -0.8107977
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.113 -2.999 10.992
-4.605 241.498 6.881
5.245 6.935 256.886
Paramagnetic contribution to the shielding tensor (ppm):
-281.391 75.946 17.376
75.836 -166.133 -82.538
23.751 -73.868 -230.437
Total shielding tensor (ppm):
-14.279 72.947 28.368
71.231 75.365 -75.657
28.996 -66.933 26.449
Diagonalized sT*s matrix:
sDSO 269.804 257.889 237.804 iso= 255.166
sPSO -233.618 -346.113 -98.230 iso= -225.987
--------------- --------------- ---------------
Total 36.186 -88.224 139.574 iso= 29.179
Orientation:
X 0.6742331 0.6639870 0.3233126
Y 0.1613093 -0.5596202 0.8128989
Z 0.7206865 -0.4959300 -0.4844217
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.610 -2.923 12.061
-5.997 237.493 12.745
11.551 13.506 256.821
Paramagnetic contribution to the shielding tensor (ppm):
-255.289 71.814 9.561
71.427 -128.938 -67.424
3.935 -65.464 -178.635
Total shielding tensor (ppm):
4.320 68.892 21.622
65.429 108.555 -54.679
15.486 -51.957 78.186
Diagonalized sT*s matrix:
sDSO 256.561 269.386 227.976 iso= 251.308
sPSO -297.567 -199.616 -65.679 iso= -187.621
--------------- --------------- ---------------
Total -41.006 69.770 162.298 iso= 63.687
Orientation:
X 0.8690399 0.3930115 -0.3005190
Y -0.4395928 0.3346925 -0.8335101
Z -0.2269976 0.8564595 0.4636262
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.155 0.095 2.093
0.973 242.705 5.585
0.629 2.298 239.860
Paramagnetic contribution to the shielding tensor (ppm):
-91.911 -4.095 -4.969
-0.866 -96.252 1.678
3.185 0.569 -84.468
Total shielding tensor (ppm):
158.244 -4.000 -2.876
0.107 146.453 7.263
3.814 2.867 155.391
Diagonalized sT*s matrix:
sDSO 239.526 244.766 248.429 iso= 244.240
sPSO -95.628 -87.229 -89.775 iso= -90.877
--------------- --------------- ---------------
Total 143.899 157.537 158.654 iso= 153.363
Orientation:
X 0.1391299 0.3621651 -0.9216720
Y 0.9061532 0.3288321 0.2659998
Z -0.3994111 0.8721846 0.2824267
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.634 -2.581 2.466
-4.046 243.714 4.688
3.217 1.506 240.603
Paramagnetic contribution to the shielding tensor (ppm):
-90.745 2.464 2.869
-1.043 -97.193 0.695
-5.198 2.875 -84.826
Total shielding tensor (ppm):
157.889 -0.116 5.335
-5.089 146.522 5.383
-1.981 4.380 155.776
Diagonalized sT*s matrix:
sDSO 239.593 244.405 248.953 iso= 244.317
sPSO -95.831 -86.797 -90.138 iso= -90.922
--------------- --------------- ---------------
Total 143.762 157.609 158.815 iso= 153.395
Orientation:
X -0.2076608 -0.4706173 0.8575525
Y -0.8971579 0.4410148 0.0247737
Z 0.3898523 0.7642155 0.5137995
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
42.519 -3.195 2.564
-1.208 13.126 7.354
2.515 6.913 21.036
Paramagnetic contribution to the shielding tensor (ppm):
-14.693 2.057 -3.730
-0.526 12.033 -6.970
-4.802 -6.383 4.016
Total shielding tensor (ppm):
27.825 -1.138 -1.166
-1.734 25.160 0.384
-2.287 0.530 25.052
Diagonalized sT*s matrix:
sDSO 30.591 8.671 37.418 iso= 25.560
sPSO -6.449 16.019 -8.214 iso= 0.452
--------------- --------------- ---------------
Total 24.142 24.691 29.204 iso= 26.012
Orientation:
X -0.4979261 0.1263063 -0.8579722
Y -0.3712127 0.8630762 0.3424918
Z -0.7837543 -0.4890258 0.3828616
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.977 -1.215 -1.661
-0.139 30.369 5.307
0.624 5.499 34.138
Paramagnetic contribution to the shielding tensor (ppm):
-0.892 -1.741 -1.900
-1.412 -5.707 -4.634
-1.947 -4.752 -9.641
Total shielding tensor (ppm):
29.085 -2.956 -3.561
-1.551 24.662 0.673
-1.323 0.747 24.497
Diagonalized sT*s matrix:
sDSO 35.092 26.543 32.848 iso= 31.494
sPSO -11.760 -2.639 -1.841 iso= -5.413
--------------- --------------- ---------------
Total 23.332 23.904 31.008 iso= 26.081
Orientation:
X -0.5089697 0.1168028 -0.8528229
Y -0.4075643 0.8399575 0.3582775
Z -0.7581828 -0.5299326 0.3799082
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.977 0.856 5.147
0.808 24.455 7.241
4.619 6.278 35.634
Paramagnetic contribution to the shielding tensor (ppm):
-3.627 -1.990 -5.825
-2.123 -1.164 -7.077
-4.587 -6.163 -12.173
Total shielding tensor (ppm):
27.350 -1.134 -0.678
-1.315 23.291 0.163
0.032 0.115 23.461
Diagonalized sT*s matrix:
sDSO 23.913 37.537 29.616 iso= 30.355
sPSO -0.967 -14.100 -1.897 iso= -5.655
--------------- --------------- ---------------
Total 22.946 23.437 27.719 iso= 24.701
Orientation:
X 0.2576587 -0.1105658 -0.9598892
Y 0.9614456 -0.0694626 0.2660776
Z -0.0960955 -0.9914384 0.0884054
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.492 2.397 -3.008
0.987 34.929 -9.174
-1.959 -7.807 34.048
Paramagnetic contribution to the shielding tensor (ppm):
-2.641 -2.784 2.512
-0.223 -8.821 5.735
1.627 3.894 -2.164
Total shielding tensor (ppm):
26.851 -0.386 -0.496
0.764 26.108 -3.438
-0.332 -3.913 31.883
Diagonalized sT*s matrix:
sDSO 28.046 29.136 41.287 iso= 32.823
sPSO -3.725 -2.316 -7.587 iso= -4.542
--------------- --------------- ---------------
Total 24.321 26.821 33.700 iso= 28.281
Orientation:
X 0.0148955 0.9975106 -0.0689256
Y 0.8972690 -0.0437539 -0.4393108
Z 0.4412329 0.0553011 0.8956871
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.717 5.565 2.953
9.317 40.796 2.431
2.225 2.051 23.876
Paramagnetic contribution to the shielding tensor (ppm):
-6.974 -6.405 -2.252
-10.970 -15.761 -1.094
-1.791 -1.895 -0.254
Total shielding tensor (ppm):
26.743 -0.840 0.701
-1.653 25.035 1.337
0.434 0.156 23.622
Diagonalized sT*s matrix:
sDSO 27.782 41.338 29.270 iso= 32.796
sPSO -4.784 -16.342 -1.863 iso= -7.663
--------------- --------------- ---------------
Total 22.998 24.996 27.407 iso= 25.133
Orientation:
X -0.2827234 0.3501102 -0.8930231
Y -0.4906688 0.7471891 0.4482774
Z 0.8242036 0.5649171 -0.0394597
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.142 -3.705 0.350
-7.569 43.926 -0.149
1.098 0.624 23.248
Paramagnetic contribution to the shielding tensor (ppm):
-4.067 3.938 0.463
8.178 -19.291 1.861
-0.325 -0.314 0.458
Total shielding tensor (ppm):
27.075 0.233 0.813
0.609 24.635 1.712
0.773 0.310 23.705
Diagonalized sT*s matrix:
sDSO 27.780 41.334 29.202 iso= 32.772
sPSO -4.773 -16.333 -1.794 iso= -7.633
--------------- --------------- ---------------
Total 23.007 25.001 27.407 iso= 25.138
Orientation:
X -0.1178930 -0.3366662 -0.9342147
Y -0.5137555 0.8257620 -0.2327495
Z 0.8497979 0.4525185 -0.2703157
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.319 1.644 -0.937
3.534 34.740 -9.069
-1.834 -8.000 34.305
Paramagnetic contribution to the shielding tensor (ppm):
-1.733 -0.258 -0.932
-3.369 -8.785 5.693
-0.276 4.597 -3.007
Total shielding tensor (ppm):
27.586 1.386 -1.869
0.165 25.955 -3.376
-2.110 -3.403 31.298
Diagonalized sT*s matrix:
sDSO 27.966 29.124 41.273 iso= 32.788
sPSO -3.665 -2.271 -7.588 iso= -4.508
--------------- --------------- ---------------
Total 24.301 26.853 33.685 iso= 28.280
Orientation:
X 0.0501533 0.9435212 -0.3274942
Y 0.8919412 -0.1898480 -0.4103641
Z 0.4493613 0.2715245 0.8510869
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.691 -4.652 -4.084
-4.975 25.518 7.357
-3.860 6.327 32.555
Paramagnetic contribution to the shielding tensor (ppm):
-5.667 4.715 5.999
5.219 -2.565 -7.229
5.066 -6.155 -8.472
Total shielding tensor (ppm):
27.024 0.063 1.915
0.244 22.953 0.128
1.207 0.172 24.084
Diagonalized sT*s matrix:
sDSO 23.314 37.854 29.596 iso= 30.255
sPSO -0.381 -14.432 -1.890 iso= -5.568
--------------- --------------- ---------------
Total 22.932 23.422 27.707 iso= 24.687
Orientation:
X -0.0270714 0.4041929 0.9142731
Y -0.9866439 -0.1577685 0.0405339
Z 0.1606270 -0.9009646 0.4030654
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.131 -5.898 6.025
-7.921 13.965 5.802
6.036 6.020 22.223
Paramagnetic contribution to the shielding tensor (ppm):
-13.215 6.303 -4.169
8.888 10.698 -5.337
-3.092 -5.876 4.246
Total shielding tensor (ppm):
26.916 0.406 1.855
0.967 24.662 0.466
2.944 0.144 26.469
Diagonalized sT*s matrix:
sDSO 30.520 8.413 37.386 iso= 25.440
sPSO -6.372 16.273 -8.172 iso= 0.576
--------------- --------------- ---------------
Total 24.147 24.686 29.214 iso= 26.016
Orientation:
X 0.6268620 -0.2354187 0.7427127
Y -0.4975856 -0.8545012 0.1491182
Z -0.5995437 0.4630396 0.6527953
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.597 -0.550 1.380
-1.370 30.311 4.646
-0.716 5.666 34.381
Paramagnetic contribution to the shielding tensor (ppm):
-1.851 2.154 3.289
1.766 -6.382 -4.671
3.285 -4.662 -7.790
Total shielding tensor (ppm):
27.746 1.604 4.669
0.396 23.928 -0.025
2.569 1.005 26.591
Diagonalized sT*s matrix:
sDSO 34.912 26.543 32.834 iso= 31.430
sPSO -11.577 -2.606 -1.840 iso= -5.341
--------------- --------------- ---------------
Total 23.336 23.936 30.994 iso= 26.089
Orientation:
X 0.6248454 -0.2451271 0.7412698
Y -0.5236073 -0.8358349 0.1649708
Z -0.5791403 0.4912155 0.6506180
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.831 6.604 1.456
9.348 42.788 -2.354
0.124 -0.170 28.007
Paramagnetic contribution to the shielding tensor (ppm):
0.804 -4.395 -0.139
-7.595 -10.418 5.626
1.224 2.578 -3.603
Total shielding tensor (ppm):
30.635 2.209 1.318
1.754 32.370 3.272
1.348 2.408 24.404
Diagonalized sT*s matrix:
sDSO 30.255 26.022 44.350 iso= 33.542
sPSO -6.825 3.344 -9.736 iso= -4.406
--------------- --------------- ---------------
Total 23.430 29.366 34.614 iso= 29.137
Orientation:
X -0.0972684 -0.8607164 -0.4997060
Y -0.2889273 0.5048844 -0.8133958
Z 0.9523969 0.0652610 -0.2977937
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.494 1.986 2.054
-0.658 34.715 -6.882
1.181 -9.860 38.560
Paramagnetic contribution to the shielding tensor (ppm):
3.193 -3.863 -0.721
-0.820 -10.002 3.727
1.043 8.178 -4.558
Total shielding tensor (ppm):
30.687 -1.877 1.333
-1.478 24.713 -3.155
2.223 -1.682 34.002
Diagonalized sT*s matrix:
sDSO 31.973 27.684 41.112 iso= 33.590
sPSO -8.079 2.276 -5.564 iso= -3.789
--------------- --------------- ---------------
Total 23.894 29.960 35.547 iso= 29.801
Orientation:
X 0.1910838 -0.8901385 0.4136913
Y 0.9642196 0.0913198 -0.2488800
Z 0.1837595 0.4464462 0.8757387
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.991 2.474 -6.409
4.011 34.011 -4.894
-6.244 -8.640 35.990
Paramagnetic contribution to the shielding tensor (ppm):
1.892 -2.023 3.921
-3.441 -9.933 2.675
3.252 8.100 -3.610
Total shielding tensor (ppm):
32.883 0.451 -2.488
0.571 24.078 -2.219
-2.992 -0.540 32.380
Diagonalized sT*s matrix:
sDSO 32.105 27.871 41.016 iso= 33.664
sPSO -8.248 2.082 -5.484 iso= -3.884
--------------- --------------- ---------------
Total 23.857 29.953 35.532 iso= 29.781
Orientation:
X 0.0081338 0.6869985 -0.7266133
Y -0.9897626 -0.0980121 -0.1037480
Z -0.1424917 0.7200185 0.6791682
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.615 -2.509 -1.993
-4.240 45.511 -4.346
0.017 -1.777 27.565
Paramagnetic contribution to the shielding tensor (ppm):
1.931 0.248 3.429
2.132 -12.050 6.869
1.171 3.355 -3.156
Total shielding tensor (ppm):
29.545 -2.262 1.437
-2.108 33.461 2.523
1.188 1.578 24.408
Diagonalized sT*s matrix:
sDSO 30.256 26.099 44.335 iso= 33.563
sPSO -6.816 3.252 -9.711 iso= -4.425
--------------- --------------- ---------------
Total 23.440 29.351 34.624 iso= 29.138
Orientation:
X -0.2915765 0.8862656 -0.3598839
Y -0.2591706 0.2889629 0.9215916
Z 0.9207680 0.3619857 0.1454392
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 63.616 147.872
1 C 29.165 165.458
2 C 135.429 8.436
3 C 39.070 147.407
4 C 39.011 147.598
5 C 135.373 8.330
6 C 29.179 165.593
7 C 63.687 147.915
8 C 153.363 7.936
9 C 153.395 8.130
10 H 26.012 4.788
11 H 26.081 7.390
12 H 24.701 4.528
13 H 28.281 8.129
14 H 25.133 3.410
15 H 25.138 3.404
16 H 28.280 8.108
17 H 24.687 4.529
18 H 26.016 4.797
19 H 26.089 7.358
20 H 29.137 8.216
21 H 29.801 8.620
22 H 29.781 8.627
23 H 29.138 8.229
NMR shielding tensor and spin rotation calculation done in 4.0 sec
Maximum memory used throughout the entire PROP-calculation: 141.6 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 ... 182.858 sec (= 3.048 min)
Startup calculation ... 4.323 sec (= 0.072 min) 2.4 %
SCF iterations ... 87.867 sec (= 1.464 min) 48.1 %
Property integrals ... 77.455 sec (= 1.291 min) 42.4 %
SCF Response ... 8.255 sec (= 0.138 min) 4.5 %
Property calculations ... 4.958 sec (= 0.083 min) 2.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 3 seconds 630 msec
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