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*****************
* O R C A *
*****************
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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 13:59:28 2026
* Host name: algochem-pc1
* Process ID: 64307
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14}
***********************************
***************************************
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 -2.155003 2.068591 -0.281367
C -2.012333 0.911034 0.386484
C -1.177386 -0.268817 -0.064114
C -2.103017 -1.418550 -0.411195
C -2.133723 -2.636506 0.157432
C -0.101109 -0.624046 0.978718
C 0.865128 0.519193 1.319153
C 1.660710 1.098040 0.129692
C 2.460931 0.079158 -0.632783
C 3.803567 0.014834 -0.666671
H -2.788804 2.883156 0.102854
H -1.643322 2.244539 -1.243186
H -2.546794 0.766291 1.344438
H -0.676146 0.030024 -1.014058
H -2.830249 -1.186226 -1.210349
H -1.442404 -2.931075 0.962482
H -2.860147 -3.395516 -0.172009
H 0.467088 -1.507621 0.616702
H -0.605325 -0.951193 1.914297
H 0.299118 1.349646 1.793236
H 1.585359 0.154360 2.082421
H 2.338352 1.893149 0.506431
H 0.951483 1.602837 -0.564694
H 1.885208 -0.677758 -1.197886
H 4.426540 0.746034 -0.123234
H 4.332283 -0.763579 -1.239001
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.072365 3.909070 -0.531707
1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349
2 C 6.0000 0 12.011 -2.224937 -0.507991 -0.121158
3 C 6.0000 0 12.011 -3.974126 -2.680671 -0.777046
4 C 6.0000 0 12.011 -4.032152 -4.982274 0.297503
5 C 6.0000 0 12.011 -0.191068 -1.179276 1.849509
6 C 6.0000 0 12.011 1.634855 0.981133 2.492838
7 C 6.0000 0 12.011 3.138287 2.074995 0.245082
8 C 6.0000 0 12.011 4.650486 0.149587 -1.195787
9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826
10 H 1.0000 0 1.008 -5.270076 5.448375 0.194366
11 H 1.0000 0 1.008 -3.105429 4.241564 -2.349281
12 H 1.0000 0 1.008 -4.812743 1.448080 2.540620
13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916292
14 H 1.0000 0 1.008 -5.348396 -2.241642 -2.287228
15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818827
16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050
17 H 1.0000 0 1.008 0.882668 -2.848991 1.165398
18 H 1.0000 0 1.008 -1.143898 -1.797494 3.617497
19 H 1.0000 0 1.008 0.565251 2.550461 3.388725
20 H 1.0000 0 1.008 2.995894 0.291698 3.935205
21 H 1.0000 0 1.008 4.418845 3.577533 0.957016
22 H 1.0000 0 1.008 1.798042 3.028923 -1.067117
23 H 1.0000 0 1.008 3.562527 -1.280777 -2.263676
24 H 1.0000 0 1.008 8.364948 1.409800 -0.232879
25 H 1.0000 0 1.008 8.186828 -1.442955 -2.341373
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343993264622 0.00000000 0.00000000
C 2 1 0 1.514009059621 125.57991926 0.00000000
C 3 2 1 1.516292827923 108.80621028 248.11617685
C 4 3 2 1.344505984182 127.15809741 240.38986469
C 3 2 1 1.540148825080 111.32174810 121.66602437
C 6 3 2 1.535091313413 114.72383122 302.23394230
C 7 6 3 1.543642458166 115.64458999 301.60060687
C 8 7 6 1.503277188143 114.26940661 304.04349302
C 9 8 7 1.344603064854 125.22198858 247.99318110
H 1 2 3 1.101292705718 121.65274370 179.38170439
H 1 2 3 1.103571897624 121.41186514 359.56606894
H 2 1 3 1.106469594108 119.44646093 180.90963371
H 3 2 1 1.114872676146 107.01638742 2.73022658
H 4 3 2 1.105209454590 114.06705385 59.17068139
H 5 4 3 1.101271246343 122.48882683 359.11877214
H 5 4 3 1.101053759068 120.86322421 179.45394653
H 6 3 2 1.111129243468 108.67245075 178.61014519
H 6 3 2 1.112010341456 108.70304583 63.92872696
H 7 6 3 1.111203939967 109.30390087 63.85789808
H 7 6 3 1.111041786376 108.41098489 179.45747812
H 8 7 6 1.110553589957 108.75730496 181.47432687
H 8 7 6 1.113550567210 108.79812830 66.44604975
H 9 8 7 1.106218877254 116.47586748 67.33645566
H 10 9 8 1.103663251041 121.30070639 359.17865718
H 10 9 8 1.101375974009 121.75280198 179.45844345
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539779195971 0.00000000 0.00000000
C 2 1 0 2.861062486959 125.57991926 0.00000000
C 3 2 1 2.865378183604 108.80621028 248.11617685
C 4 3 2 2.540748095522 127.15809741 240.38986469
C 3 2 1 2.910459484881 111.32174810 121.66602437
C 6 3 2 2.900902172911 114.72383122 302.23394230
C 7 6 3 2.917061494627 115.64458999 301.60060687
C 8 7 6 2.840782188961 114.26940661 304.04349302
C 9 8 7 2.540931551406 125.22198858 247.99318110
H 1 2 3 2.081141607092 121.65274370 179.38170439
H 1 2 3 2.085448655602 121.41186514 359.56606894
H 2 1 3 2.090924508376 119.44646093 180.90963371
H 3 2 1 2.106804032108 107.01638742 2.73022658
H 4 3 2 2.088543189796 114.06705385 59.17068139
H 5 4 3 2.081101054751 122.48882683 359.11877214
H 5 4 3 2.080690063362 120.86322421 179.45394653
H 6 3 2 2.099729969546 108.67245075 178.61014519
H 6 3 2 2.101395003441 108.70304583 63.92872696
H 7 6 3 2.099871125472 109.30390087 63.85789808
H 7 6 3 2.099564699594 108.41098489 179.45747812
H 8 7 6 2.098642142061 108.75730496 181.47432687
H 8 7 6 2.104305608300 108.79812830 66.44604975
H 9 8 7 2.090450722185 116.47586748 67.33645566
H 10 9 8 2.085621288540 121.30070639 359.17865718
H 10 9 8 2.081298961358 121.75280198 179.45844345
---------------------
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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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 ... 26
Number of basis functions ... 1248
Number of shells ... 376
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 ... 5452
# of shells in Aux-J ... 1292
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5452
# of shells in Aux-JK ... 1292
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5452
# of shells in Aux-C ... 1292
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376
=> 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 ... 70876
Shell pairs after pre-screening ... 53929
Total number of primitive shell pairs ... 176204
Primitive shell pairs kept ... 96366
la=0 lb=0: 5805 shell pairs
la=1 lb=0: 13436 shell pairs
la=1 lb=1: 7436 shell pairs
la=2 lb=0: 6724 shell pairs
la=2 lb=1: 7323 shell pairs
la=2 lb=2: 1874 shell pairs
la=3 lb=0: 3207 shell pairs
la=3 lb=1: 3354 shell pairs
la=3 lb=2: 1687 shell pairs
la=3 lb=3: 394 shell pairs
la=4 lb=0: 923 shell pairs
la=4 lb=1: 997 shell pairs
la=4 lb=2: 502 shell pairs
la=4 lb=3: 228 shell pairs
la=4 lb=4: 39 shell pairs
Checking whether 4 symmetric matrices of dimension 1248 fit in memory
:Max Core in MB = 4096.00
MB in use = 75.08
MB left = 4020.92
MB needed = 23.78
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144776028400 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.550e-06
Time for diagonalization ... 0.195 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.127 sec
Total time needed ... 0.334 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 ... 116395
Total number of batches ... 1833
Average number of points per batch ... 63
Average number of grid points per atom ... 4477
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 136.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 5452
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 1248
Nuclear Repulsion ENuc .... 503.1447760284 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 ( 0.4 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.5 sec)
promolecular density results
# of electrons = 76.001762973
EX = -55.734100391
EC = -2.452461157
EX+EC = -58.186561548
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.5 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 2.4 sec
Maximum memory used throughout the entire GUESS-calculation: 131.1 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 -390.5696835323757909 0.00e+00 1.04e-03 2.10e-02 1.56e-01 0.700 8.5
2 -390.7090055532850670 -1.39e-01 7.53e-04 1.51e-02 7.91e-02 0.700 9.6
***Turning on AO-DIIS***
3 -390.7622518110429723 -5.32e-02 4.18e-04 1.02e-02 2.69e-02 0.700 9.6
4 -390.7924957827841013 -3.02e-02 9.44e-04 2.86e-02 1.46e-02 0.000 7.7
5 -390.8593145448188011 -6.68e-02 1.06e-04 2.29e-03 6.08e-03 0.000 8.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -390.8598448664128568 -5.30e-04 4.85e-05 1.03e-03 1.19e-03 7.8
*** Restarting incremental Fock matrix formation ***
7 -390.8598829083016994 -3.80e-05 6.13e-05 1.01e-03 4.74e-04 11.6
8 -390.8598656241275080 1.73e-05 1.57e-05 3.80e-04 1.30e-03 6.8
9 -390.8598902725989888 -2.46e-05 1.14e-05 2.50e-04 9.52e-05 6.6
10 -390.8598898545671432 4.18e-07 3.62e-06 1.14e-04 1.02e-04 6.5
11 -390.8598907533285569 -8.99e-07 2.72e-06 6.66e-05 3.65e-05 6.0
12 -390.8598907967731861 -4.34e-08 1.36e-06 3.48e-05 7.12e-05 7.9
13 -390.8598907959677149 8.05e-10 1.65e-06 6.88e-05 2.71e-06 7.6
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -390.85989070748502 Eh -10635.83834 eV
Components:
Nuclear Repulsion : 503.14477602839958 Eh 13691.26541 eV
Electronic Energy : -894.00466673588460 Eh -24327.10375 eV
One Electron Energy: -1522.23628492676949 Eh -41422.15517 eV
Two Electron Energy: 628.23161819088489 Eh 17095.05143 eV
Virial components:
Potential Energy : -779.42343767805733 Eh -21209.18999 eV
Kinetic Energy : 388.56354697057230 Eh 10573.35165 eV
Virial Ratio : 2.00590982801865
DFT components:
N(Alpha) : 37.999953173769 electrons
N(Beta) : 37.999953173769 electrons
N(Total) : 75.999906347538 electrons
E(X) : -57.777223884311 Eh
E(C) : -2.451592203737 Eh
E(XC) : -60.228816088047 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.0547e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.8771e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6533e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1934e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7051e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.7466e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.007021 -272.3049
1 2.0000 -9.998969 -272.0858
2 2.0000 -9.997252 -272.0391
3 2.0000 -9.993189 -271.9285
4 2.0000 -9.992954 -271.9221
5 2.0000 -9.992288 -271.9040
6 2.0000 -9.990773 -271.8627
7 2.0000 -9.990000 -271.8417
8 2.0000 -9.987061 -271.7618
9 2.0000 -9.983998 -271.6784
10 2.0000 -0.774417 -21.0730
11 2.0000 -0.739773 -20.1302
12 2.0000 -0.700015 -19.0484
13 2.0000 -0.692617 -18.8471
14 2.0000 -0.643853 -17.5201
15 2.0000 -0.604264 -16.4428
16 2.0000 -0.549423 -14.9506
17 2.0000 -0.525312 -14.2945
18 2.0000 -0.502694 -13.6790
19 2.0000 -0.486597 -13.2410
20 2.0000 -0.437562 -11.9067
21 2.0000 -0.428388 -11.6570
22 2.0000 -0.420809 -11.4508
23 2.0000 -0.402510 -10.9529
24 2.0000 -0.392898 -10.6913
25 2.0000 -0.387806 -10.5527
26 2.0000 -0.373541 -10.1646
27 2.0000 -0.351100 -9.5539
28 2.0000 -0.337100 -9.1730
29 2.0000 -0.334915 -9.1135
30 2.0000 -0.317398 -8.6368
31 2.0000 -0.309170 -8.4129
32 2.0000 -0.298294 -8.1170
33 2.0000 -0.289419 -7.8755
34 2.0000 -0.284054 -7.7295
35 2.0000 -0.243111 -6.6154
36 2.0000 -0.231191 -6.2910
37 2.0000 -0.226393 -6.1605
38 0.0000 -0.042383 -1.1533
39 0.0000 -0.025337 -0.6894
40 0.0000 -0.009594 -0.2611
41 0.0000 0.000206 0.0056
42 0.0000 0.002251 0.0613
43 0.0000 0.007447 0.2026
44 0.0000 0.010941 0.2977
45 0.0000 0.024228 0.6593
46 0.0000 0.027993 0.7617
47 0.0000 0.035003 0.9525
48 0.0000 0.040042 1.0896
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.231846
1 C : -0.143276
2 C : -0.133145
3 C : -0.109904
4 C : -0.257130
5 C : -0.160963
6 C : -0.172056
7 C : -0.228059
8 C : -0.108125
9 C : -0.253677
10 H : 0.115288
11 H : 0.103093
12 H : 0.127516
13 H : 0.082503
14 H : 0.121117
15 H : 0.099124
16 H : 0.123412
17 H : 0.119401
18 H : 0.141874
19 H : 0.123835
20 H : 0.115411
21 H : 0.104794
22 H : 0.104985
23 H : 0.107283
24 H : 0.098946
25 H : 0.109598
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.252298 s : 3.252298
pz : 0.985148 p : 2.916617
px : 0.990580
py : 0.940890
dz2 : 0.012624 d : 0.056885
dxz : 0.008955
dyz : 0.011316
dx2y2 : 0.007686
dxy : 0.016304
f0 : 0.000391 f : 0.005579
f+1 : 0.000517
f-1 : 0.001212
f+2 : 0.000802
f-2 : 0.000973
f+3 : 0.000985
f-3 : 0.000698
g0 : 0.000032 g : 0.000467
g+1 : 0.000039
g-1 : 0.000070
g+2 : 0.000066
g-2 : 0.000020
g+3 : 0.000086
g-3 : 0.000067
g+4 : 0.000052
g-4 : 0.000035
1 C s : 3.218416 s : 3.218416
pz : 0.990135 p : 2.833472
px : 0.960008
py : 0.883329
dz2 : 0.015247 d : 0.082380
dxz : 0.016487
dyz : 0.013161
dx2y2 : 0.020448
dxy : 0.017037
f0 : 0.000632 f : 0.008433
f+1 : 0.000820
f-1 : 0.001735
f+2 : 0.001168
f-2 : 0.001343
f+3 : 0.001190
f-3 : 0.001545
g0 : 0.000046 g : 0.000575
g+1 : 0.000043
g-1 : 0.000072
g+2 : 0.000078
g-2 : 0.000039
g+3 : 0.000093
g-3 : 0.000082
g+4 : 0.000065
g-4 : 0.000055
2 C s : 3.479063 s : 3.479063
pz : 0.918657 p : 2.529422
px : 0.802479
py : 0.808286
dz2 : 0.024136 d : 0.115591
dxz : 0.020960
dyz : 0.022916
dx2y2 : 0.023314
dxy : 0.024263
f0 : 0.001029 f : 0.008548
f+1 : 0.001120
f-1 : 0.000920
f+2 : 0.000944
f-2 : 0.001524
f+3 : 0.001166
f-3 : 0.001844
g0 : 0.000036 g : 0.000521
g+1 : 0.000074
g-1 : 0.000031
g+2 : 0.000030
g-2 : 0.000091
g+3 : 0.000077
g-3 : 0.000052
g+4 : 0.000068
g-4 : 0.000063
3 C s : 3.237926 s : 3.237926
pz : 0.960474 p : 2.790082
px : 0.968594
py : 0.861014
dz2 : 0.008730 d : 0.073071
dxz : 0.017416
dyz : 0.017219
dx2y2 : 0.018032
dxy : 0.011673
f0 : 0.000771 f : 0.008251
f+1 : 0.000453
f-1 : 0.001419
f+2 : 0.001219
f-2 : 0.001339
f+3 : 0.001381
f-3 : 0.001670
g0 : 0.000046 g : 0.000573
g+1 : 0.000018
g-1 : 0.000062
g+2 : 0.000088
g-2 : 0.000026
g+3 : 0.000084
g-3 : 0.000089
g+4 : 0.000082
g-4 : 0.000078
4 C s : 3.248052 s : 3.248052
pz : 0.992607 p : 2.946422
px : 1.007302
py : 0.946513
dz2 : 0.008265 d : 0.056624
dxz : 0.009023
dyz : 0.012102
dx2y2 : 0.008328
dxy : 0.018906
f0 : 0.000500 f : 0.005562
f+1 : 0.000269
f-1 : 0.001202
f+2 : 0.000938
f-2 : 0.000813
f+3 : 0.001011
f-3 : 0.000829
g0 : 0.000033 g : 0.000470
g+1 : 0.000016
g-1 : 0.000057
g+2 : 0.000076
g-2 : 0.000015
g+3 : 0.000065
g-3 : 0.000083
g+4 : 0.000073
g-4 : 0.000052
5 C s : 3.212816 s : 3.212816
pz : 0.965738 p : 2.834300
px : 0.914843
py : 0.953719
dz2 : 0.018615 d : 0.106284
dxz : 0.023565
dyz : 0.018385
dx2y2 : 0.022701
dxy : 0.023018
f0 : 0.000898 f : 0.007120
f+1 : 0.001050
f-1 : 0.000733
f+2 : 0.001029
f-2 : 0.001283
f+3 : 0.000978
f-3 : 0.001149
g0 : 0.000026 g : 0.000443
g+1 : 0.000073
g-1 : 0.000026
g+2 : 0.000028
g-2 : 0.000081
g+3 : 0.000065
g-3 : 0.000047
g+4 : 0.000044
g-4 : 0.000054
6 C s : 3.268170 s : 3.268170
pz : 0.938349 p : 2.793281
px : 0.922642
py : 0.932289
dz2 : 0.012578 d : 0.103248
dxz : 0.030218
dyz : 0.019688
dx2y2 : 0.015985
dxy : 0.024779
f0 : 0.001138 f : 0.006919
f+1 : 0.000788
f-1 : 0.000904
f+2 : 0.000984
f-2 : 0.001099
f+3 : 0.000906
f-3 : 0.001100
g0 : 0.000032 g : 0.000438
g+1 : 0.000051
g-1 : 0.000030
g+2 : 0.000032
g-2 : 0.000085
g+3 : 0.000069
g-3 : 0.000059
g+4 : 0.000038
g-4 : 0.000042
7 C s : 3.289017 s : 3.289017
pz : 0.909970 p : 2.834924
px : 0.961246
py : 0.963709
dz2 : 0.016400 d : 0.096892
dxz : 0.028061
dyz : 0.014933
dx2y2 : 0.010494
dxy : 0.027004
f0 : 0.001085 f : 0.006774
f+1 : 0.000988
f-1 : 0.000980
f+2 : 0.001203
f-2 : 0.000917
f+3 : 0.000739
f-3 : 0.000863
g0 : 0.000032 g : 0.000451
g+1 : 0.000042
g-1 : 0.000036
g+2 : 0.000025
g-2 : 0.000100
g+3 : 0.000084
g-3 : 0.000084
g+4 : 0.000026
g-4 : 0.000022
8 C s : 3.212908 s : 3.212908
pz : 0.944622 p : 2.807580
px : 0.888860
py : 0.974098
dz2 : 0.009089 d : 0.079096
dxz : 0.024175
dyz : 0.005276
dx2y2 : 0.015443
dxy : 0.025113
f0 : 0.000925 f : 0.007968
f+1 : 0.000932
f-1 : 0.000678
f+2 : 0.001605
f-2 : 0.000480
f+3 : 0.001309
f-3 : 0.002038
g0 : 0.000037 g : 0.000573
g+1 : 0.000068
g-1 : 0.000014
g+2 : 0.000044
g-2 : 0.000048
g+3 : 0.000113
g-3 : 0.000029
g+4 : 0.000108
g-4 : 0.000111
9 C s : 3.251146 s : 3.251146
pz : 1.002320 p : 2.933618
px : 0.924412
py : 1.006886
dz2 : 0.002380 d : 0.062834
dxz : 0.018624
dyz : 0.007807
dx2y2 : 0.008926
dxy : 0.025098
f0 : 0.000977 f : 0.005607
f+1 : 0.000595
f-1 : 0.000190
f+2 : 0.001123
f-2 : 0.000391
f+3 : 0.000950
f-3 : 0.001381
g0 : 0.000028 g : 0.000471
g+1 : 0.000062
g-1 : 0.000007
g+2 : 0.000039
g-2 : 0.000025
g+3 : 0.000101
g-3 : 0.000010
g+4 : 0.000100
g-4 : 0.000098
10 H s : 0.837616 s : 0.837616
pz : 0.012616 p : 0.042644
px : 0.015965
py : 0.014063
dz2 : 0.000527 d : 0.004366
dxz : 0.000640
dyz : 0.000877
dx2y2 : 0.001208
dxy : 0.001115
f0 : 0.000015 f : 0.000085
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000029
f+3 : 0.000031
f-3 : 0.000007
11 H s : 0.847569 s : 0.847569
pz : 0.015754 p : 0.044739
px : 0.017063
py : 0.011922
dz2 : 0.001355 d : 0.004513
dxz : 0.001284
dyz : 0.001167
dx2y2 : 0.000325
dxy : 0.000383
f0 : 0.000011 f : 0.000086
f+1 : 0.000055
f-1 : 0.000006
f+2 : 0.000009
f-2 : 0.000005
f+3 : 0.000000
f-3 : 0.000000
12 H s : 0.828623 s : 0.828623
pz : 0.015095 p : 0.039073
px : 0.014813
py : 0.009165
dz2 : 0.001301 d : 0.004711
dxz : 0.001391
dyz : 0.001175
dx2y2 : 0.000373
dxy : 0.000470
f0 : 0.000008 f : 0.000078
f+1 : 0.000056
f-1 : 0.000001
f+2 : 0.000010
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.854969 s : 0.854969
pz : 0.019606 p : 0.055297
px : 0.017990
py : 0.017701
dz2 : 0.002116 d : 0.007146
dxz : 0.001983
dyz : 0.001438
dx2y2 : 0.000554
dxy : 0.001054
f0 : 0.000006 f : 0.000085
f+1 : 0.000044
f-1 : 0.000015
f+2 : 0.000002
f-2 : 0.000015
f+3 : 0.000001
f-3 : 0.000002
14 H s : 0.832425 s : 0.832425
pz : 0.015314 p : 0.041412
px : 0.015726
py : 0.010372
dz2 : 0.001108 d : 0.004966
dxz : 0.001472
dyz : 0.000873
dx2y2 : 0.000776
dxy : 0.000736
f0 : 0.000002 f : 0.000081
f+1 : 0.000037
f-1 : 0.000003
f+2 : 0.000025
f-2 : 0.000010
f+3 : 0.000001
f-3 : 0.000003
15 H s : 0.849427 s : 0.849427
pz : 0.017185 p : 0.046662
px : 0.017532
py : 0.011946
dz2 : 0.001129 d : 0.004699
dxz : 0.001260
dyz : 0.000926
dx2y2 : 0.000627
dxy : 0.000758
f0 : 0.000002 f : 0.000088
f+1 : 0.000037
f-1 : 0.000007
f+2 : 0.000018
f-2 : 0.000019
f+3 : 0.000000
f-3 : 0.000004
16 H s : 0.829961 s : 0.829961
pz : 0.014303 p : 0.042135
px : 0.014607
py : 0.013225
dz2 : 0.000478 d : 0.004407
dxz : 0.000767
dyz : 0.000777
dx2y2 : 0.001264
dxy : 0.001121
f0 : 0.000013 f : 0.000085
f+1 : 0.000004
f-1 : 0.000004
f+2 : -0.000000
f-2 : 0.000025
f+3 : 0.000022
f-3 : 0.000018
17 H s : 0.832694 s : 0.832694
pz : 0.012996 p : 0.042207
px : 0.014713
py : 0.014499
dz2 : 0.000771 d : 0.005612
dxz : 0.000760
dyz : 0.001054
dx2y2 : 0.001435
dxy : 0.001591
f0 : 0.000014 f : 0.000085
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000004
f-2 : 0.000023
f+3 : 0.000036
f-3 : 0.000001
18 H s : 0.811625 s : 0.811625
pz : 0.013008 p : 0.040899
px : 0.013437
py : 0.014455
dz2 : 0.001526 d : 0.005518
dxz : 0.001380
dyz : 0.001318
dx2y2 : 0.000415
dxy : 0.000879
f0 : 0.000003 f : 0.000084
f+1 : 0.000040
f-1 : 0.000018
f+2 : 0.000003
f-2 : 0.000018
f+3 : 0.000000
f-3 : 0.000002
19 H s : 0.827852 s : 0.827852
pz : 0.015497 p : 0.042498
px : 0.014280
py : 0.012721
dz2 : 0.000789 d : 0.005728
dxz : 0.001049
dyz : 0.001271
dx2y2 : 0.001392
dxy : 0.001227
f0 : 0.000016 f : 0.000087
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000034
f+3 : 0.000026
f-3 : 0.000002
20 H s : 0.837434 s : 0.837434
pz : 0.015847 p : 0.041415
px : 0.012209
py : 0.013359
dz2 : 0.001513 d : 0.005654
dxz : 0.001349
dyz : 0.000964
dx2y2 : 0.000786
dxy : 0.001041
f0 : 0.000005 f : 0.000086
f+1 : 0.000025
f-1 : 0.000007
f+2 : 0.000014
f-2 : 0.000027
f+3 : 0.000000
f-3 : 0.000008
21 H s : 0.846248 s : 0.846248
pz : 0.014276 p : 0.042853
px : 0.012972
py : 0.015605
dz2 : 0.000730 d : 0.006018
dxz : 0.001008
dyz : 0.001280
dx2y2 : 0.001568
dxy : 0.001432
f0 : 0.000014 f : 0.000087
f+1 : 0.000002
f-1 : 0.000003
f+2 : 0.000003
f-2 : 0.000028
f+3 : 0.000027
f-3 : 0.000010
22 H s : 0.845989 s : 0.845989
pz : 0.013156 p : 0.043346
px : 0.016069
py : 0.014121
dz2 : 0.001288 d : 0.005593
dxz : 0.001109
dyz : 0.001077
dx2y2 : 0.000868
dxy : 0.001251
f0 : 0.000009 f : 0.000086
f+1 : 0.000011
f-1 : 0.000007
f+2 : 0.000005
f-2 : 0.000042
f+3 : 0.000002
f-3 : 0.000011
23 H s : 0.844613 s : 0.844613
pz : 0.014597 p : 0.043097
px : 0.011593
py : 0.016907
dz2 : 0.000709 d : 0.004926
dxz : 0.000780
dyz : 0.001245
dx2y2 : 0.001198
dxy : 0.000994
f0 : 0.000016 f : 0.000080
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000043
f+3 : 0.000019
f-3 : -0.000001
24 H s : 0.851616 s : 0.851616
pz : 0.016780 p : 0.044892
px : 0.012394
py : 0.015717
dz2 : 0.000720 d : 0.004462
dxz : 0.000771
dyz : 0.000908
dx2y2 : 0.001081
dxy : 0.000982
f0 : 0.000017 f : 0.000085
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000000
f-2 : 0.000044
f+3 : 0.000017
f-3 : 0.000005
25 H s : 0.841920 s : 0.841920
pz : 0.016792 p : 0.044013
px : 0.011841
py : 0.015380
dz2 : 0.000760 d : 0.004384
dxz : 0.000673
dyz : 0.001025
dx2y2 : 0.000997
dxy : 0.000929
f0 : 0.000016 f : 0.000085
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000005
f-2 : 0.000041
f+3 : 0.000020
f-3 : -0.000001
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.231724
1 C : 0.073490
2 C : -0.084708
3 C : 0.081497
4 C : 0.226827
5 C : 0.101989
6 C : 0.116042
7 C : 0.085573
8 C : 0.059872
9 C : 0.222600
10 H : -0.097055
11 H : -0.094554
12 H : -0.063735
13 H : -0.040176
14 H : -0.068419
15 H : -0.097975
16 H : -0.096295
17 H : -0.045932
18 H : -0.042740
19 H : -0.049998
20 H : -0.048104
21 H : -0.046802
22 H : -0.051902
23 H : -0.075560
24 H : -0.096550
25 H : -0.099108
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.570613 s : 2.570613
pz : 0.942209 p : 2.792431
px : 0.862447
py : 0.987776
dz2 : 0.086931 d : 0.365276
dxz : 0.044177
dyz : 0.096281
dx2y2 : 0.051973
dxy : 0.085915
f0 : 0.003235 f : 0.037589
f+1 : 0.003625
f-1 : 0.009348
f+2 : 0.005966
f-2 : 0.005305
f+3 : 0.006781
f-3 : 0.003328
g0 : 0.000110 g : 0.002367
g+1 : 0.000318
g-1 : 0.000309
g+2 : 0.000411
g-2 : 0.000060
g+3 : 0.000394
g-3 : 0.000198
g+4 : 0.000340
g-4 : 0.000228
1 C s : 2.558382 s : 2.558382
pz : 0.936247 p : 2.745074
px : 0.832335
py : 0.976492
dz2 : 0.112594 d : 0.567129
dxz : 0.082605
dyz : 0.125918
dx2y2 : 0.119319
dxy : 0.126693
f0 : 0.003893 f : 0.053077
f+1 : 0.005408
f-1 : 0.012607
f+2 : 0.007479
f-2 : 0.007476
f+3 : 0.008419
f-3 : 0.007796
g0 : 0.000192 g : 0.002848
g+1 : 0.000314
g-1 : 0.000279
g+2 : 0.000455
g-2 : 0.000186
g+3 : 0.000387
g-3 : 0.000268
g+4 : 0.000430
g-4 : 0.000336
2 C s : 2.496012 s : 2.496012
pz : 0.931218 p : 2.781957
px : 0.924988
py : 0.925750
dz2 : 0.134548 d : 0.730585
dxz : 0.160243
dyz : 0.122772
dx2y2 : 0.132050
dxy : 0.180972
f0 : 0.008814 f : 0.073801
f+1 : 0.010948
f-1 : 0.009449
f+2 : 0.008433
f-2 : 0.011802
f+3 : 0.010670
f-3 : 0.013686
g0 : 0.000182 g : 0.002354
g+1 : 0.000323
g-1 : 0.000198
g+2 : 0.000152
g-2 : 0.000328
g+3 : 0.000296
g-3 : 0.000248
g+4 : 0.000287
g-4 : 0.000339
3 C s : 2.561606 s : 2.561606
pz : 0.887259 p : 2.744229
px : 0.867484
py : 0.989486
dz2 : 0.069783 d : 0.558013
dxz : 0.086378
dyz : 0.124725
dx2y2 : 0.132341
dxy : 0.144786
f0 : 0.004109 f : 0.051799
f+1 : 0.003658
f-1 : 0.009511
f+2 : 0.007292
f-2 : 0.007935
f+3 : 0.010392
f-3 : 0.008903
g0 : 0.000324 g : 0.002857
g+1 : 0.000170
g-1 : 0.000294
g+2 : 0.000412
g-2 : 0.000134
g+3 : 0.000391
g-3 : 0.000344
g+4 : 0.000388
g-4 : 0.000400
4 C s : 2.568644 s : 2.568644
pz : 0.900549 p : 2.796703
px : 0.899324
py : 0.996831
dz2 : 0.052258 d : 0.367749
dxz : 0.047987
dyz : 0.090919
dx2y2 : 0.063255
dxy : 0.113331
f0 : 0.002778 f : 0.037704
f+1 : 0.002625
f-1 : 0.007628
f+2 : 0.005914
f-2 : 0.005566
f+3 : 0.008011
f-3 : 0.005182
g0 : 0.000246 g : 0.002373
g+1 : 0.000163
g-1 : 0.000282
g+2 : 0.000375
g-2 : 0.000084
g+3 : 0.000325
g-3 : 0.000340
g+4 : 0.000344
g-4 : 0.000214
5 C s : 2.485424 s : 2.485424
pz : 0.923285 p : 2.765380
px : 0.915903
py : 0.926192
dz2 : 0.105938 d : 0.586201
dxz : 0.139054
dyz : 0.094947
dx2y2 : 0.097135
dxy : 0.149126
f0 : 0.007505 f : 0.059226
f+1 : 0.009446
f-1 : 0.006911
f+2 : 0.007664
f-2 : 0.009508
f+3 : 0.009672
f-3 : 0.008521
g0 : 0.000093 g : 0.001780
g+1 : 0.000286
g-1 : 0.000194
g+2 : 0.000124
g-2 : 0.000217
g+3 : 0.000261
g-3 : 0.000183
g+4 : 0.000165
g-4 : 0.000258
6 C s : 2.492677 s : 2.492677
pz : 0.908826 p : 2.749661
px : 0.924283
py : 0.916552
dz2 : 0.082631 d : 0.581518
dxz : 0.148700
dyz : 0.122875
dx2y2 : 0.083892
dxy : 0.143420
f0 : 0.009088 f : 0.058363
f+1 : 0.007519
f-1 : 0.006808
f+2 : 0.008057
f-2 : 0.010487
f+3 : 0.008025
f-3 : 0.008378
g0 : 0.000176 g : 0.001739
g+1 : 0.000162
g-1 : 0.000201
g+2 : 0.000209
g-2 : 0.000203
g+3 : 0.000239
g-3 : 0.000177
g+4 : 0.000153
g-4 : 0.000218
7 C s : 2.493431 s : 2.493431
pz : 0.914215 p : 2.776812
px : 0.936254
py : 0.926343
dz2 : 0.094498 d : 0.582349
dxz : 0.146059
dyz : 0.132790
dx2y2 : 0.063098
dxy : 0.145904
f0 : 0.009106 f : 0.060029
f+1 : 0.007798
f-1 : 0.008114
f+2 : 0.008847
f-2 : 0.010297
f+3 : 0.008032
f-3 : 0.007834
g0 : 0.000189 g : 0.001806
g+1 : 0.000198
g-1 : 0.000194
g+2 : 0.000186
g-2 : 0.000240
g+3 : 0.000205
g-3 : 0.000278
g+4 : 0.000187
g-4 : 0.000130
8 C s : 2.563552 s : 2.563552
pz : 0.836334 p : 2.756862
px : 1.037969
py : 0.882559
dz2 : 0.054946 d : 0.564073
dxz : 0.139881
dyz : 0.062817
dx2y2 : 0.125033
dxy : 0.181395
f0 : 0.005629 f : 0.052804
f+1 : 0.005786
f-1 : 0.003981
f+2 : 0.009012
f-2 : 0.005727
f+3 : 0.008423
f-3 : 0.014247
g0 : 0.000295 g : 0.002838
g+1 : 0.000374
g-1 : 0.000114
g+2 : 0.000148
g-2 : 0.000391
g+3 : 0.000514
g-3 : 0.000179
g+4 : 0.000392
g-4 : 0.000432
9 C s : 2.574312 s : 2.574312
pz : 0.858674 p : 2.795740
px : 1.022450
py : 0.914617
dz2 : 0.021266 d : 0.367452
dxz : 0.098760
dyz : 0.028460
dx2y2 : 0.076352
dxy : 0.142614
f0 : 0.005331 f : 0.037531
f+1 : 0.003422
f-1 : 0.000968
f+2 : 0.005588
f-2 : 0.004653
f+3 : 0.007325
f-3 : 0.010244
g0 : 0.000234 g : 0.002365
g+1 : 0.000383
g-1 : 0.000076
g+2 : 0.000123
g-2 : 0.000276
g+3 : 0.000511
g-3 : 0.000035
g+4 : 0.000339
g-4 : 0.000389
10 H s : 0.792334 s : 0.792334
pz : 0.068115 p : 0.241487
px : 0.085074
py : 0.088298
dz2 : 0.008847 d : 0.061605
dxz : 0.008578
dyz : 0.012013
dx2y2 : 0.017351
dxy : 0.014815
f0 : 0.000125 f : 0.001628
f+1 : 0.000151
f-1 : 0.000235
f+2 : 0.000147
f-2 : 0.000291
f+3 : 0.000288
f-3 : 0.000391
11 H s : 0.787178 s : 0.787178
pz : 0.108641 p : 0.243732
px : 0.078158
py : 0.056932
dz2 : 0.019300 d : 0.062024
dxz : 0.016389
dyz : 0.016573
dx2y2 : 0.004379
dxy : 0.005384
f0 : 0.000445 f : 0.001620
f+1 : 0.000348
f-1 : 0.000288
f+2 : 0.000216
f-2 : 0.000260
f+3 : 0.000028
f-3 : 0.000034
12 H s : 0.767447 s : 0.767447
pz : 0.107264 p : 0.231334
px : 0.072158
py : 0.051911
dz2 : 0.019166 d : 0.063287
dxz : 0.017749
dyz : 0.016112
dx2y2 : 0.004687
dxy : 0.005573
f0 : 0.000429 f : 0.001667
f+1 : 0.000384
f-1 : 0.000279
f+2 : 0.000240
f-2 : 0.000268
f+3 : 0.000031
f-3 : 0.000036
13 H s : 0.730383 s : 0.730383
pz : 0.103317 p : 0.239686
px : 0.071068
py : 0.065300
dz2 : 0.020973 d : 0.068358
dxz : 0.018311
dyz : 0.016219
dx2y2 : 0.004939
dxy : 0.007916
f0 : 0.000438 f : 0.001749
f+1 : 0.000385
f-1 : 0.000291
f+2 : 0.000248
f-2 : 0.000298
f+3 : 0.000045
f-3 : 0.000045
14 H s : 0.770286 s : 0.770286
pz : 0.091907 p : 0.232973
px : 0.086759
py : 0.054307
dz2 : 0.015795 d : 0.063484
dxz : 0.016442
dyz : 0.011841
dx2y2 : 0.009315
dxy : 0.010091
f0 : 0.000258 f : 0.001675
f+1 : 0.000378
f-1 : 0.000136
f+2 : 0.000336
f-2 : 0.000336
f+3 : 0.000117
f-3 : 0.000114
15 H s : 0.782511 s : 0.782511
pz : 0.097321 p : 0.251531
px : 0.091400
py : 0.062809
dz2 : 0.016291 d : 0.062303
dxz : 0.014758
dyz : 0.012591
dx2y2 : 0.008738
dxy : 0.009925
f0 : 0.000269 f : 0.001630
f+1 : 0.000342
f-1 : 0.000166
f+2 : 0.000308
f-2 : 0.000331
f+3 : 0.000110
f-3 : 0.000106
16 H s : 0.790657 s : 0.790657
pz : 0.068472 p : 0.242148
px : 0.090547
py : 0.083129
dz2 : 0.007570 d : 0.061855
dxz : 0.010147
dyz : 0.010509
dx2y2 : 0.018495
dxy : 0.015132
f0 : 0.000141 f : 0.001636
f+1 : 0.000158
f-1 : 0.000177
f+2 : 0.000121
f-2 : 0.000310
f+3 : 0.000349
f-3 : 0.000379
17 H s : 0.740662 s : 0.740662
pz : 0.067851 p : 0.237411
px : 0.073179
py : 0.096381
dz2 : 0.009030 d : 0.066159
dxz : 0.008890
dyz : 0.013473
dx2y2 : 0.018244
dxy : 0.016523
f0 : 0.000126 f : 0.001700
f+1 : 0.000140
f-1 : 0.000253
f+2 : 0.000166
f-2 : 0.000289
f+3 : 0.000297
f-3 : 0.000428
18 H s : 0.741000 s : 0.741000
pz : 0.099015 p : 0.233951
px : 0.069662
py : 0.065274
dz2 : 0.019783 d : 0.066088
dxz : 0.017005
dyz : 0.016449
dx2y2 : 0.005047
dxy : 0.007804
f0 : 0.000404 f : 0.001700
f+1 : 0.000339
f-1 : 0.000308
f+2 : 0.000243
f-2 : 0.000314
f+3 : 0.000045
f-3 : 0.000047
19 H s : 0.744637 s : 0.744637
pz : 0.070039 p : 0.237827
px : 0.077150
py : 0.090638
dz2 : 0.009952 d : 0.065841
dxz : 0.009987
dyz : 0.014479
dx2y2 : 0.016376
dxy : 0.015046
f0 : 0.000117 f : 0.001693
f+1 : 0.000168
f-1 : 0.000260
f+2 : 0.000246
f-2 : 0.000319
f+3 : 0.000236
f-3 : 0.000347
20 H s : 0.748683 s : 0.748683
pz : 0.084574 p : 0.231960
px : 0.081312
py : 0.066074
dz2 : 0.017416 d : 0.065766
dxz : 0.015501
dyz : 0.011213
dx2y2 : 0.009563
dxy : 0.012073
f0 : 0.000220 f : 0.001696
f+1 : 0.000387
f-1 : 0.000182
f+2 : 0.000329
f-2 : 0.000311
f+3 : 0.000136
f-3 : 0.000131
21 H s : 0.747596 s : 0.747596
pz : 0.065286 p : 0.231606
px : 0.078892
py : 0.087429
dz2 : 0.008099 d : 0.065897
dxz : 0.010910
dyz : 0.012723
dx2y2 : 0.018842
dxy : 0.015323
f0 : 0.000133 f : 0.001703
f+1 : 0.000156
f-1 : 0.000198
f+2 : 0.000210
f-2 : 0.000309
f+3 : 0.000336
f-3 : 0.000360
22 H s : 0.742858 s : 0.742858
pz : 0.081048 p : 0.241708
px : 0.086866
py : 0.073793
dz2 : 0.014668 d : 0.065657
dxz : 0.013888
dyz : 0.012278
dx2y2 : 0.011681
dxy : 0.013143
f0 : 0.000148 f : 0.001680
f+1 : 0.000301
f-1 : 0.000228
f+2 : 0.000330
f-2 : 0.000319
f+3 : 0.000196
f-3 : 0.000158
23 H s : 0.772473 s : 0.772473
pz : 0.076691 p : 0.238157
px : 0.072060
py : 0.089405
dz2 : 0.010607 d : 0.063265
dxz : 0.010331
dyz : 0.013293
dx2y2 : 0.015339
dxy : 0.013695
f0 : 0.000106 f : 0.001665
f+1 : 0.000179
f-1 : 0.000264
f+2 : 0.000298
f-2 : 0.000298
f+3 : 0.000232
f-3 : 0.000288
24 H s : 0.790755 s : 0.790755
pz : 0.079849 p : 0.242345
px : 0.071768
py : 0.090728
dz2 : 0.010641 d : 0.061832
dxz : 0.010500
dyz : 0.011591
dx2y2 : 0.015522
dxy : 0.013579
f0 : 0.000099 f : 0.001617
f+1 : 0.000200
f-1 : 0.000235
f+2 : 0.000265
f-2 : 0.000291
f+3 : 0.000242
f-3 : 0.000285
25 H s : 0.793955 s : 0.793955
pz : 0.081706 p : 0.241975
px : 0.066064
py : 0.094205
dz2 : 0.011144 d : 0.061550
dxz : 0.009652
dyz : 0.012787
dx2y2 : 0.014370
dxy : 0.013597
f0 : 0.000103 f : 0.001627
f+1 : 0.000164
f-1 : 0.000289
f+2 : 0.000279
f-2 : 0.000298
f+3 : 0.000221
f-3 : 0.000274
*****************************
* 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 6.2318 6.0000 -0.2318 3.8492 3.8492 0.0000
1 C 6.1433 6.0000 -0.1433 3.8095 3.8095 0.0000
2 C 6.1331 6.0000 -0.1331 3.6419 3.6419 0.0000
3 C 6.1099 6.0000 -0.1099 3.7379 3.7379 -0.0000
4 C 6.2571 6.0000 -0.2571 3.8899 3.8899 -0.0000
5 C 6.1610 6.0000 -0.1610 3.6418 3.6418 0.0000
6 C 6.1721 6.0000 -0.1721 3.7012 3.7012 -0.0000
7 C 6.2281 6.0000 -0.2281 3.8881 3.8881 -0.0000
8 C 6.1081 6.0000 -0.1081 3.8166 3.8166 0.0000
9 C 6.2537 6.0000 -0.2537 3.8824 3.8824 0.0000
10 H 0.8847 1.0000 0.1153 1.0236 1.0236 0.0000
11 H 0.8969 1.0000 0.1031 1.0333 1.0333 0.0000
12 H 0.8725 1.0000 0.1275 1.0121 1.0121 0.0000
13 H 0.9175 1.0000 0.0825 1.0136 1.0136 -0.0000
14 H 0.8789 1.0000 0.1211 1.0152 1.0152 -0.0000
15 H 0.9009 1.0000 0.0991 1.0313 1.0313 -0.0000
16 H 0.8766 1.0000 0.1234 1.0211 1.0211 -0.0000
17 H 0.8806 1.0000 0.1194 1.0169 1.0169 0.0000
18 H 0.8581 1.0000 0.1419 0.9998 0.9998 -0.0000
19 H 0.8762 1.0000 0.1238 0.9980 0.9980 -0.0000
20 H 0.8846 1.0000 0.1154 1.0205 1.0205 0.0000
21 H 0.8952 1.0000 0.1048 1.0123 1.0123 0.0000
22 H 0.8950 1.0000 0.1050 1.0044 1.0044 0.0000
23 H 0.8927 1.0000 0.1073 1.0108 1.0108 0.0000
24 H 0.9011 1.0000 0.0989 1.0407 1.0407 0.0000
25 H 0.8904 1.0000 0.1096 1.0297 1.0297 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.7913 B( 0-C , 10-H ) : 1.0024 B( 0-C , 11-H ) : 1.0063
B( 1-C , 2-C ) : 0.9872 B( 1-C , 12-H ) : 0.9891 B( 2-C , 3-C ) : 0.9258
B( 2-C , 5-C ) : 0.7211 B( 2-C , 13-H ) : 0.9580 B( 3-C , 4-C ) : 1.8076
B( 3-C , 14-H ) : 1.0032 B( 4-C , 15-H ) : 1.0062 B( 4-C , 16-H ) : 0.9979
B( 5-C , 6-C ) : 0.8892 B( 5-C , 17-H ) : 0.9819 B( 5-C , 18-H ) : 0.9829
B( 6-C , 7-C ) : 0.8874 B( 6-C , 19-H ) : 0.9774 B( 6-C , 20-H ) : 0.9818
B( 7-C , 8-C ) : 0.9906 B( 7-C , 21-H ) : 0.9844 B( 7-C , 22-H ) : 0.9573
B( 8-C , 9-C ) : 1.8117 B( 8-C , 23-H ) : 1.0016 B( 9-C , 24-H ) : 1.0099
B( 9-C , 25-H ) : 1.0068
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 51 sec
Total time .... 111.416 sec
Sum of individual times .... 106.375 sec ( 95.5%)
SCF preparation .... 0.741 sec ( 0.7%)
Fock matrix formation .... 96.241 sec ( 86.4%)
Startup .... 0.216 sec ( 0.2% of F)
Split-RI-J .... 58.614 sec ( 60.9% of F)
XC integration .... 41.585 sec ( 43.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.477 sec ( 6.0% of XC)
Density eval. .... 13.741 sec ( 33.0% of XC)
XC-Functional eval. .... 0.179 sec ( 0.4% of XC)
XC-Potential eval. .... 19.177 sec ( 46.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.839 sec ( 0.8%)
Total Energy calculation .... 0.380 sec ( 0.3%)
Population analysis .... 0.328 sec ( 0.3%)
Orbital Transformation .... 1.219 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.203 sec ( 3.8%)
SOSCF solution .... 2.426 sec ( 2.2%)
Finished LeanSCF after 111.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 162.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 26
Number of basis functions ... 1248
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 ( 26 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.1362, -0.0392, 0.1883)
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 ( 0.5 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 37.7 sec)
DFT XC-terms ... done ( 53.6 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 38 NV=1210
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 ( 6.2 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (100.0 sec)
Property integrals calculated in 100.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 352.7 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -390.859890707485
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 26
Number of basis functions ... 1248
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 ... -0.136173 -0.039234 0.188270
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 78 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 ... 1248
Dimension of the CPSCF-problem ... 45980
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 = 1.7567e-01 ( 1.7 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.0621e-03 ( 1.7 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.4087e-05 ( 1.7 sec 3/ 3 done)
CP-SCF equations solved in 5.2 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 201.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 26
Number of basis functions ... 1248
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 ... -0.136173 -0.039234 0.188270
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 ( 26 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 : -390.8598907074850217 Eh
Basis : AO
X Y Z
Electronic contribution: -1.981453497 -0.475607637 -0.801887378
Nuclear contribution : 1.918752499 0.552825192 0.904768192
-----------------------------------------
Total Dipole Moment : -0.062700997 0.077217555 0.102880814
-----------------------------------------
Magnitude (a.u.) : 0.143102858
Magnitude (Debye) : 0.363738558
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.057249 0.024550 0.019888
Rotational constants in MHz : 1716.290174 735.994589 596.213126
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.052897 0.091603 0.096381
x,y,z [Debye]: 0.134453 0.232836 0.244981
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.8 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) :
244.730 -9.174 -7.606
-13.663 264.744 -13.516
-7.668 -10.908 255.525
Paramagnetic contribution to the shielding tensor (ppm):
-168.578 55.311 89.655
57.819 -190.726 -2.890
92.347 -9.361 -227.279
Total shielding tensor (ppm):
76.152 46.137 82.049
44.156 74.018 -16.406
84.679 -20.269 28.246
Diagonalized sT*s matrix:
sDSO 257.927 273.902 233.171 iso= 255.000
sPSO -306.175 -195.807 -84.601 iso= -195.528
--------------- --------------- ---------------
Total -48.248 78.095 148.570 iso= 59.472
Orientation:
X 0.5884583 0.1466511 0.7951166
Y -0.2575995 -0.8981595 0.3563032
Z -0.7663938 0.4144912 0.4907521
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
251.867 -7.876 -7.943
-9.786 271.125 -4.772
-12.107 -9.934 256.200
Paramagnetic contribution to the shielding tensor (ppm):
-196.408 48.604 106.594
56.078 -224.159 -2.763
105.028 7.271 -268.268
Total shielding tensor (ppm):
55.459 40.728 98.651
46.292 46.966 -7.535
92.922 -2.662 -12.068
Diagonalized sT*s matrix:
sDSO 275.205 264.205 239.782 iso= 259.731
sPSO -235.192 -349.505 -104.138 iso= -229.612
--------------- --------------- ---------------
Total 40.013 -85.300 135.643 iso= 30.119
Orientation:
X 0.2165081 0.5910228 0.7770562
Y -0.9260949 -0.1275757 0.3550673
Z 0.3089863 -0.7965027 0.5197220
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.234 -0.273 8.344
3.749 246.216 8.913
7.671 9.546 235.670
Paramagnetic contribution to the shielding tensor (ppm):
-113.241 -8.227 -13.038
-7.693 -115.915 3.980
-12.436 5.708 -114.843
Total shielding tensor (ppm):
134.993 -8.500 -4.694
-3.944 130.301 12.893
-4.765 15.255 120.827
Diagonalized sT*s matrix:
sDSO 230.535 254.937 244.648 iso= 243.374
sPSO -119.821 -125.501 -98.677 iso= -114.666
--------------- --------------- ---------------
Total 110.714 129.436 145.971 iso= 128.707
Orientation:
X 0.0045711 0.8184747 -0.5745244
Y -0.5774869 0.4712048 0.6666895
Z 0.8163871 0.3287329 0.4748123
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
251.740 9.625 7.334
11.353 269.062 -3.375
19.574 -6.130 248.390
Paramagnetic contribution to the shielding tensor (ppm):
-241.798 -39.938 -113.460
-48.586 -218.688 18.353
-123.586 18.760 -220.435
Total shielding tensor (ppm):
9.941 -30.313 -106.127
-37.233 50.373 14.978
-104.012 12.630 27.955
Diagonalized sT*s matrix:
sDSO 271.344 264.365 233.483 iso= 256.397
sPSO -232.046 -352.480 -96.395 iso= -226.974
--------------- --------------- ---------------
Total 39.298 -88.115 137.087 iso= 29.423
Orientation:
X 0.1764363 -0.7369957 -0.6524627
Y 0.9363385 -0.0787494 0.3421530
Z -0.3035463 -0.6712942 0.6761832
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
245.540 7.620 11.098
10.577 267.026 -13.310
13.451 -10.210 245.223
Paramagnetic contribution to the shielding tensor (ppm):
-198.686 -47.134 -103.797
-57.560 -196.466 12.550
-105.398 13.164 -171.603
Total shielding tensor (ppm):
46.855 -39.514 -92.699
-46.983 70.560 -0.760
-91.947 2.953 73.620
Diagonalized sT*s matrix:
sDSO 259.054 271.070 227.665 iso= 252.597
sPSO -299.412 -202.884 -64.459 iso= -188.918
--------------- --------------- ---------------
Total -40.357 68.186 163.206 iso= 63.678
Orientation:
X -0.7374949 -0.1082028 -0.6666284
Y -0.4058875 0.8599373 0.3094563
Z -0.5397745 -0.4987986 0.6781176
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
252.260 6.230 8.414
5.200 252.213 2.915
6.567 1.805 248.794
Paramagnetic contribution to the shielding tensor (ppm):
-96.279 -9.904 -2.811
-1.230 -107.814 -5.460
-1.716 -4.840 -98.223
Total shielding tensor (ppm):
155.980 -3.674 5.603
3.969 144.398 -2.545
4.851 -3.035 150.571
Diagonalized sT*s matrix:
sDSO 250.363 246.165 256.738 iso= 251.089
sPSO -107.429 -97.431 -97.457 iso= -100.772
--------------- --------------- ---------------
Total 142.934 148.734 159.281 iso= 150.316
Orientation:
X -0.1800363 -0.5122234 0.8397703
Y 0.8737781 -0.4753725 -0.1026294
Z 0.4517729 0.7152959 0.5331539
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
245.110 8.189 -2.501
7.551 249.361 2.946
-0.858 0.194 250.569
Paramagnetic contribution to the shielding tensor (ppm):
-93.731 -4.853 -3.835
2.933 -110.009 -6.827
-4.103 -3.772 -99.672
Total shielding tensor (ppm):
151.379 3.337 -6.336
10.484 139.352 -3.882
-4.961 -3.578 150.897
Diagonalized sT*s matrix:
sDSO 243.704 249.017 252.319 iso= 248.347
sPSO -107.586 -103.162 -92.664 iso= -101.137
--------------- --------------- ---------------
Total 136.118 145.855 159.655 iso= 147.209
Orientation:
X 0.3732618 0.5920811 -0.7142238
Y -0.9238011 0.1664681 -0.3447896
Z -0.0852479 0.7884975 0.6091013
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.186 0.369 -6.811
-0.672 247.428 -2.254
-11.630 0.534 251.366
Paramagnetic contribution to the shielding tensor (ppm):
-108.115 -8.064 -3.626
-2.519 -96.425 12.995
-3.406 6.980 -111.250
Total shielding tensor (ppm):
140.071 -7.695 -10.437
-3.191 151.002 10.741
-15.037 7.513 140.116
Diagonalized sT*s matrix:
sDSO 241.146 252.638 253.195 iso= 248.993
sPSO -114.126 -110.819 -90.845 iso= -105.263
--------------- --------------- ---------------
Total 127.020 141.820 162.350 iso= 143.730
Orientation:
X 0.6568250 -0.5799807 0.4818748
Y -0.1392669 -0.7213685 -0.6784041
Z 0.7410706 0.3784836 -0.5545850
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.147 -4.208 -3.203
-5.211 251.416 10.691
-6.295 8.028 250.638
Paramagnetic contribution to the shielding tensor (ppm):
-238.765 -13.642 -9.255
-19.847 -252.168 -125.775
-11.183 -123.164 -180.465
Total shielding tensor (ppm):
31.382 -17.851 -12.458
-25.058 -0.752 -115.084
-17.478 -115.135 70.173
Diagonalized sT*s matrix:
sDSO 272.967 257.280 241.954 iso= 257.400
sPSO -236.836 -347.772 -86.791 iso= -223.800
--------------- --------------- ---------------
Total 36.131 -90.492 155.163 iso= 33.601
Orientation:
X 0.9582053 0.2860075 0.0065133
Y -0.2263227 0.7717774 -0.5942540
Z -0.1749879 0.5679432 0.8042511
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
272.801 0.345 -2.951
-1.658 246.803 16.124
-1.982 13.252 235.832
Paramagnetic contribution to the shielding tensor (ppm):
-191.867 -4.952 -0.545
-2.006 -224.383 -108.965
-0.714 -107.560 -159.291
Total shielding tensor (ppm):
80.934 -4.607 -3.495
-3.664 22.420 -92.840
-2.697 -94.308 76.541
Diagonalized sT*s matrix:
sDSO 256.750 272.983 225.702 iso= 251.812
sPSO -304.829 -191.888 -78.824 iso= -191.847
--------------- --------------- ---------------
Total -48.079 81.096 146.878 iso= 59.965
Orientation:
X 0.0586520 0.9982785 0.0002153
Y 0.7934713 -0.0464881 -0.6068296
Z 0.6057749 -0.0357626 0.7948319
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.244 -10.202 -6.496
-15.068 34.157 -2.072
-9.258 -0.593 24.240
Paramagnetic contribution to the shielding tensor (ppm):
-1.000 9.227 7.415
13.239 -5.464 1.203
10.886 -1.745 -0.303
Total shielding tensor (ppm):
25.244 -0.976 0.919
-1.829 28.693 -0.869
1.628 -2.338 23.938
Diagonalized sT*s matrix:
sDSO 31.805 13.531 39.304 iso= 28.214
sPSO -8.740 11.442 -9.470 iso= -2.256
--------------- --------------- ---------------
Total 23.066 24.974 29.834 iso= 25.958
Orientation:
X -0.4203987 -0.8307201 0.3649232
Y 0.1326402 -0.4541364 -0.8810032
Z 0.8975921 -0.3219691 0.3011053
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.100 -1.183 -5.840
-1.726 29.229 -6.790
-4.774 -4.172 40.485
Paramagnetic contribution to the shielding tensor (ppm):
-3.736 0.100 8.394
1.538 -1.300 3.286
6.528 2.507 -16.004
Total shielding tensor (ppm):
25.363 -1.083 2.555
-0.187 27.929 -3.503
1.755 -1.665 24.481
Diagonalized sT*s matrix:
sDSO 38.249 24.840 35.724 iso= 32.938
sPSO -16.055 0.834 -5.820 iso= -7.013
--------------- --------------- ---------------
Total 22.195 25.674 29.904 iso= 25.924
Orientation:
X -0.4931774 -0.8003554 0.3408920
Y 0.3310063 -0.5350321 -0.7772872
Z 0.8044942 -0.2705031 0.5287884
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.990 0.539 -9.703
-3.556 28.571 -1.441
-14.650 -5.234 36.816
Paramagnetic contribution to the shielding tensor (ppm):
-4.433 -2.714 10.588
2.583 -1.248 0.725
14.811 5.971 -13.353
Total shielding tensor (ppm):
26.557 -2.175 0.885
-0.972 27.322 -0.716
0.161 0.737 23.463
Diagonalized sT*s matrix:
sDSO 41.780 24.359 30.239 iso= 32.126
sPSO -18.423 1.050 -1.662 iso= -6.345
--------------- --------------- ---------------
Total 23.357 25.408 28.577 iso= 25.781
Orientation:
X -0.2044511 -0.7632983 0.6128421
Y -0.0639042 -0.6143234 -0.7864624
Z 0.9767886 -0.1999563 0.0768212
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.559 1.728 -2.664
5.404 32.009 0.804
-3.873 2.050 40.752
Paramagnetic contribution to the shielding tensor (ppm):
-8.962 0.588 2.045
-4.688 -5.943 -0.955
4.412 -3.956 -11.107
Total shielding tensor (ppm):
28.598 2.315 -0.619
0.716 26.066 -0.151
0.539 -1.906 29.646
Diagonalized sT*s matrix:
sDSO 31.936 37.182 41.204 iso= 36.774
sPSO -6.765 -8.142 -11.104 iso= -8.670
--------------- --------------- ---------------
Total 25.171 29.040 30.099 iso= 28.103
Orientation:
X -0.4030647 0.8347870 -0.3750593
Y 0.8878771 0.2573536 -0.3813703
Z 0.2218401 0.4867235 0.8449185
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.743 -0.551 9.040
4.456 27.493 -1.147
14.959 -5.349 31.859
Paramagnetic contribution to the shielding tensor (ppm):
-9.809 2.805 -8.875
-2.848 -0.006 1.014
-14.764 5.943 -8.009
Total shielding tensor (ppm):
23.935 2.254 0.165
1.608 27.487 -0.134
0.195 0.594 23.850
Diagonalized sT*s matrix:
sDSO 29.037 33.953 30.106 iso= 31.032
sPSO -5.957 -10.113 -1.753 iso= -5.941
--------------- --------------- ---------------
Total 23.080 23.839 28.353 iso= 25.091
Orientation:
X 0.9158871 -0.0656438 0.3960324
Y -0.3898770 0.0895783 0.9164997
Z -0.0956385 -0.9938142 0.0564506
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.013 0.402 5.357
-0.059 33.017 -5.529
6.477 -3.759 34.270
Paramagnetic contribution to the shielding tensor (ppm):
-5.736 2.143 -6.734
0.786 -2.906 3.220
-7.159 3.295 -10.520
Total shielding tensor (ppm):
24.277 2.544 -1.377
0.727 30.111 -2.309
-0.682 -0.464 23.750
Diagonalized sT*s matrix:
sDSO 38.094 24.849 34.357 iso= 32.433
sPSO -15.140 -0.560 -3.462 iso= -6.387
--------------- --------------- ---------------
Total 22.954 24.289 30.895 iso= 26.046
Orientation:
X 0.6002724 0.7602396 0.2484124
Y 0.0433958 -0.3410965 0.9390261
Z 0.7986174 -0.5528914 -0.2377421
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.109 10.860 7.687
13.954 33.852 -2.258
11.237 -1.454 19.050
Paramagnetic contribution to the shielding tensor (ppm):
-2.341 -10.129 -8.090
-12.611 -5.092 1.685
-12.086 0.080 5.556
Total shielding tensor (ppm):
24.768 0.731 -0.404
1.343 28.760 -0.572
-0.849 -1.374 24.605
Diagonalized sT*s matrix:
sDSO 31.793 9.871 38.346 iso= 26.670
sPSO -7.738 14.936 -9.076 iso= -0.626
--------------- --------------- ---------------
Total 24.055 24.807 29.271 iso= 26.044
Orientation:
X 0.6443084 0.7210131 0.2549642
Y 0.0055237 -0.3377673 0.9412134
Z 0.7647458 -0.6050234 -0.2216090
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.425 -5.039 -4.618
-5.735 41.095 6.093
0.500 4.548 33.146
Paramagnetic contribution to the shielding tensor (ppm):
-3.724 3.477 4.850
4.741 -8.828 -5.008
-1.892 -4.084 -8.435
Total shielding tensor (ppm):
30.701 -1.561 0.231
-0.994 32.268 1.085
-1.391 0.464 24.711
Diagonalized sT*s matrix:
sDSO 32.045 31.413 45.208 iso= 36.222
sPSO -7.445 -1.426 -12.115 iso= -6.995
--------------- --------------- ---------------
Total 24.600 29.987 33.093 iso= 29.227
Orientation:
X 0.0607730 -0.8709617 0.4875781
Y -0.0934107 -0.4912999 -0.8659670
Z 0.9937711 0.0070824 -0.1112149
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.621 2.411 -5.485
0.224 30.643 -2.879
-6.606 -2.543 41.912
Paramagnetic contribution to the shielding tensor (ppm):
-2.179 0.433 4.327
3.478 -1.914 0.343
5.477 -0.520 -9.829
Total shielding tensor (ppm):
28.442 2.843 -1.158
3.702 28.730 -2.536
-1.129 -3.063 32.083
Diagonalized sT*s matrix:
sDSO 30.518 29.720 42.938 iso= 34.392
sPSO -5.420 -0.419 -8.083 iso= -4.641
--------------- --------------- ---------------
Total 25.098 29.301 34.856 iso= 29.752
Orientation:
X 0.6479879 0.6390294 -0.4144310
Y -0.7373303 0.3899031 -0.5516518
Z -0.1909338 0.6630362 0.7238282
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.907 -2.360 0.678
-6.041 37.822 5.111
-3.591 8.317 33.401
Paramagnetic contribution to the shielding tensor (ppm):
-0.493 1.300 -2.091
5.589 -8.538 -1.579
2.087 -4.355 -3.994
Total shielding tensor (ppm):
29.414 -1.060 -1.413
-0.452 29.284 3.533
-1.504 3.963 29.407
Diagonalized sT*s matrix:
sDSO 29.298 28.531 43.300 iso= 33.710
sPSO -3.767 0.366 -9.624 iso= -4.342
--------------- --------------- ---------------
Total 25.532 28.897 33.675 iso= 29.368
Orientation:
X -0.1306205 0.9293931 -0.3452054
Y 0.6845138 0.3364205 0.6467318
Z -0.7172023 0.1518214 0.6801258
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.208 -3.545 5.953
-4.399 28.343 -0.099
9.763 -2.659 37.139
Paramagnetic contribution to the shielding tensor (ppm):
-0.701 4.847 -2.328
5.946 -2.076 -1.266
-5.668 0.980 -4.810
Total shielding tensor (ppm):
30.507 1.303 3.624
1.546 26.267 -1.365
4.095 -1.680 32.329
Diagonalized sT*s matrix:
sDSO 29.498 24.422 42.770 iso= 32.230
sPSO -4.789 4.577 -7.375 iso= -2.529
--------------- --------------- ---------------
Total 24.709 29.000 35.395 iso= 29.701
Orientation:
X -0.4533350 -0.6444249 0.6157954
Y 0.7991786 -0.5998041 -0.0393524
Z 0.3947162 0.4742907 0.7869228
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.433 6.370 4.027
6.178 38.619 1.500
-0.107 2.668 27.610
Paramagnetic contribution to the shielding tensor (ppm):
-1.147 -3.748 -5.558
-1.617 -7.649 -0.241
-0.554 -2.182 -1.396
Total shielding tensor (ppm):
30.286 2.622 -1.532
4.561 30.970 1.259
-0.661 0.485 26.214
Diagonalized sT*s matrix:
sDSO 27.961 28.260 41.441 iso= 32.554
sPSO -2.798 -0.188 -7.206 iso= -3.397
--------------- --------------- ---------------
Total 25.163 28.072 34.235 iso= 29.156
Orientation:
X 0.4480359 -0.5736043 -0.6857419
Y -0.4107336 0.5492264 -0.7277694
Z 0.7940792 0.6077241 0.0104746
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.569 -1.085 5.674
-1.959 34.323 -7.839
-0.758 -2.960 35.431
Paramagnetic contribution to the shielding tensor (ppm):
-3.972 0.420 -5.320
0.176 -6.117 4.392
2.129 -0.362 -7.934
Total shielding tensor (ppm):
30.597 -0.664 0.354
-1.783 28.206 -3.447
1.371 -3.322 27.497
Diagonalized sT*s matrix:
sDSO 29.599 34.121 40.603 iso= 34.774
sPSO -5.156 -4.713 -8.153 iso= -6.007
--------------- --------------- ---------------
Total 24.443 29.408 32.450 iso= 28.767
Orientation:
X 0.0302941 0.7710850 -0.6360112
Y 0.6749650 0.4535345 0.5820040
Z 0.7372276 -0.4469166 -0.5067160
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.957 3.838 2.146
5.710 34.485 7.711
0.566 5.659 37.019
Paramagnetic contribution to the shielding tensor (ppm):
-7.676 -5.026 -4.807
-7.552 -12.210 -7.787
-3.899 -5.601 -12.400
Total shielding tensor (ppm):
28.281 -1.188 -2.661
-1.842 22.275 -0.076
-3.334 0.058 24.620
Diagonalized sT*s matrix:
sDSO 42.450 30.306 34.705 iso= 35.820
sPSO -20.814 -6.950 -4.522 iso= -10.762
--------------- --------------- ---------------
Total 21.636 23.356 30.183 iso= 25.058
Orientation:
X 0.3519692 -0.3393115 -0.8723448
Y 0.8621598 0.4803700 0.1610127
Z 0.3644148 -0.8087721 0.4616162
--------------
Nucleus 24H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.627 6.926 2.907
5.315 29.312 9.399
2.725 9.602 20.969
Paramagnetic contribution to the shielding tensor (ppm):
-5.691 -5.917 -2.776
-6.368 -5.585 -10.682
-4.167 -10.740 3.449
Total shielding tensor (ppm):
29.936 1.009 0.132
-1.053 23.727 -1.283
-1.443 -1.138 24.418
Diagonalized sT*s matrix:
sDSO 35.836 14.813 35.259 iso= 28.636
sPSO -13.042 10.463 -5.248 iso= -2.609
--------------- --------------- ---------------
Total 22.794 25.276 30.011 iso= 26.027
Orientation:
X 0.0338624 -0.1063678 -0.9937501
Y 0.7917728 0.6096155 -0.0382713
Z 0.6098763 -0.7855283 0.1048622
--------------
Nucleus 25H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.095 -4.991 -5.908
-5.763 28.165 13.707
-5.146 10.639 22.716
Paramagnetic contribution to the shielding tensor (ppm):
-3.333 3.061 4.122
5.364 -4.136 -14.155
4.464 -11.251 1.653
Total shielding tensor (ppm):
29.762 -1.930 -1.786
-0.398 24.029 -0.449
-0.682 -0.612 24.369
Diagonalized sT*s matrix:
sDSO 33.647 12.945 37.385 iso= 27.992
sPSO -10.431 11.798 -7.184 iso= -1.939
--------------- --------------- ---------------
Total 23.216 24.743 30.201 iso= 26.054
Orientation:
X 0.2658053 0.0392408 -0.9632278
Y 0.7468443 -0.6401708 0.1800138
Z 0.6095664 0.7672297 0.1994676
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 59.472 133.646
1 C 30.119 158.287
2 C 128.707 25.896
3 C 29.423 161.496
4 C 63.678 149.292
5 C 150.316 13.447
6 C 147.209 18.668
7 C 143.730 27.930
8 C 33.601 182.343
9 C 59.965 130.370
10 H 25.958 5.815
11 H 25.924 5.970
12 H 25.781 4.194
13 H 28.103 2.994
14 H 25.091 4.893
15 H 26.046 7.274
16 H 26.044 4.840
17 H 29.227 5.799
18 H 29.752 7.656
19 H 29.368 6.461
20 H 29.701 8.540
21 H 29.156 7.618
22 H 28.767 5.524
23 H 25.058 7.687
24 H 26.027 5.976
25 H 26.054 6.222
NMR shielding tensor and spin rotation calculation done in 2.9 sec
Maximum memory used throughout the entire PROP-calculation: 155.1 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 ... 232.475 sec (= 3.875 min)
Startup calculation ... 6.552 sec (= 0.109 min) 2.8 %
SCF iterations ... 114.344 sec (= 1.906 min) 49.2 %
Property integrals ... 101.194 sec (= 1.687 min) 43.5 %
SCF Response ... 6.520 sec (= 0.109 min) 2.8 %
Property calculations ... 3.865 sec (= 0.064 min) 1.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 53 seconds 322 msec
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