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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:22:31 2026
* Host name: algochem-pc1
* Process ID: 15108
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,1}
***********************************
***************************************
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 2.831189 -0.220113 0.705959
C 1.494764 -0.307656 0.497770
C 0.743541 0.613147 -0.332614
C -0.602270 0.582178 -0.583690
C -1.560445 -0.378021 -0.072057
C -2.884566 -0.351423 -0.360288
H 3.430437 0.579731 0.239815
H 3.364391 -0.940147 1.344460
H 0.939839 -1.126666 0.986945
H 1.332463 1.418726 -0.805198
H -1.015894 1.364842 -1.243608
H -1.183558 -1.175687 0.591085
H -3.579516 -1.099691 0.049151
H -3.310374 0.424815 -1.017727
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.350172 -0.415953 1.334069
1 C 6.0000 0 12.011 2.824695 -0.581386 0.940649
2 C 6.0000 0 12.011 1.405089 1.158680 -0.628549
3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014
4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136168
5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846
6 H 1.0000 0 1.008 6.482586 1.095533 0.453185
7 H 1.0000 0 1.008 6.357778 -1.776620 2.540661
8 H 1.0000 0 1.008 1.776038 -2.129090 1.865056
9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604
10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350079
11 H 1.0000 0 1.008 -2.236600 -2.221726 1.116989
12 H 1.0000 0 1.008 -6.764305 -2.078115 0.092882
13 H 1.0000 0 1.008 -6.255700 0.802784 -1.923225
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355373829316 0.00000000 0.00000000
C 2 1 0 1.449741959107 123.90994935 0.00000000
C 3 2 1 1.369381424023 126.86367469 180.02629415
C 4 3 2 1.449775767805 126.85628006 0.00000000
C 5 4 3 1.355389606573 123.89144625 179.96781600
H 1 2 3 1.102786841858 121.17919587 0.00000000
H 1 2 3 1.100198555244 121.65062742 179.98876244
H 2 1 3 1.103635499769 118.40070957 180.00209996
H 3 2 1 1.104138707039 115.60584798 0.00000000
H 4 3 2 1.104146510657 117.49778401 179.99413666
H 5 4 3 1.103663069278 117.71224352 359.97386406
H 6 5 4 1.100227611472 121.64039318 180.01132696
H 6 5 4 1.102761952658 121.18572658 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561285346492 0.00000000 0.00000000
C 2 1 0 2.739615267566 123.90994935 0.00000000
C 3 2 1 2.587755864282 126.86367469 180.02629415
C 4 3 2 2.739679156747 126.85628006 0.00000000
C 5 4 3 2.561315161186 123.89144625 179.96781600
H 1 2 3 2.083965115204 121.17919587 0.00000000
H 1 2 3 2.079073962347 121.65062742 179.98876244
H 2 1 3 2.085568846236 118.40070957 180.00209996
H 3 2 1 2.086519770165 115.60584798 0.00000000
H 4 3 2 2.086534516866 117.49778401 179.99413666
H 5 4 3 2.085620945059 117.71224352 359.97386406
H 6 5 4 2.079128870660 121.64039318 180.01132696
H 6 5 4 2.083918081431 121.18572658 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
----------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
************************************************************
* 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 ... 14
Number of basis functions ... 696
Number of shells ... 208
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 ... 3052
# of shells in Aux-J ... 716
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 3052
# of shells in Aux-JK ... 716
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 3052
# of shells in Aux-C ... 716
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 208
=> 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 ... 21736
Shell pairs after pre-screening ... 17895
Total number of primitive shell pairs ... 54336
Primitive shell pairs kept ... 33883
la=0 lb=0: 1781 shell pairs
la=1 lb=0: 4278 shell pairs
la=1 lb=1: 2521 shell pairs
la=2 lb=0: 2145 shell pairs
la=2 lb=1: 2518 shell pairs
la=2 lb=2: 647 shell pairs
la=3 lb=0: 1049 shell pairs
la=3 lb=1: 1190 shell pairs
la=3 lb=2: 598 shell pairs
la=3 lb=3: 150 shell pairs
la=4 lb=0: 324 shell pairs
la=4 lb=1: 384 shell pairs
la=4 lb=2: 196 shell pairs
la=4 lb=3: 96 shell pairs
la=4 lb=4: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 696 fit in memory
:Max Core in MB = 4096.00
MB in use = 30.22
MB left = 4065.78
MB needed = 7.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059556273870 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.113e-05
Time for diagonalization ... 0.045 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.020 sec
Total time needed ... 0.068 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 ... 65567
Total number of batches ... 1030
Average number of points per batch ... 63
Average number of grid points per atom ... 4683
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 50.6 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 .... 3052
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 44
Basis Dimension Dim .... 696
Nuclear Repulsion ENuc .... 195.0595562739 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 43.996102247
EX = -32.930353832
EC = -1.399631811
EX+EC = -34.329985643
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 0.9 sec
Maximum memory used throughout the entire GUESS-calculation: 48.2 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 -233.3843375957710862 0.00e+00 9.89e-04 1.94e-02 1.43e-01 0.700 1.6
2 -233.4577199518732016 -7.34e-02 7.33e-04 1.12e-02 7.39e-02 0.700 1.5
***Turning on AO-DIIS***
3 -233.4873911458953160 -2.97e-02 4.49e-04 1.02e-02 2.65e-02 0.700 1.3
4 -233.5039786861877644 -1.66e-02 1.02e-03 2.92e-02 1.42e-02 0.000 1.2
5 -233.5399806280717883 -3.60e-02 1.04e-04 1.60e-03 5.33e-03 0.000 1.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -233.5402374150379217 -2.57e-04 4.06e-05 5.98e-04 1.45e-03 1.2
*** Restarting incremental Fock matrix formation ***
7 -233.5402596455129185 -2.22e-05 3.56e-05 6.15e-04 3.30e-04 1.3
8 -233.5402529722834686 6.67e-06 1.39e-05 2.68e-04 9.97e-04 1.2
9 -233.5402626831454711 -9.71e-06 8.26e-06 9.40e-05 8.23e-05 1.1
10 -233.5402626280548759 5.51e-08 2.51e-06 5.92e-05 8.93e-05 1.2
11 -233.5402628968293186 -2.69e-07 1.74e-06 2.16e-05 1.95e-05 1.0
12 -233.5402629099860690 -1.32e-08 9.90e-07 1.67e-05 1.35e-05 1.0
13 -233.5402627927162200 1.17e-07 9.34e-07 1.98e-05 1.88e-06 0.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -233.54026290114089 Eh -6354.95363 eV
Components:
Nuclear Repulsion : 195.05955627387007 Eh 5307.84037 eV
Electronic Energy : -428.59981917501096 Eh -11662.79400 eV
One Electron Energy: -698.59549441775880 Eh -19009.74984 eV
Two Electron Energy: 269.99567524274784 Eh 7346.95584 eV
Virial components:
Potential Energy : -465.71647411744198 Eh -12672.78953 eV
Kinetic Energy : 232.17621121630108 Eh 6317.83590 eV
Virial Ratio : 2.00587507082528
DFT components:
N(Alpha) : 22.000029911671 electrons
N(Beta) : 22.000029911671 electrons
N(Total) : 44.000059823341 electrons
E(X) : -34.076861379234 Eh
E(C) : -1.408452311724 Eh
E(XC) : -35.485313690958 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1727e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9797e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.3408e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4504e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8842e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.9729e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.002619 -272.1851
1 2.0000 -10.002588 -272.1843
2 2.0000 -10.001713 -272.1604
3 2.0000 -10.001215 -272.1469
4 2.0000 -9.995660 -271.9957
5 2.0000 -9.995655 -271.9956
6 2.0000 -0.762051 -20.7365
7 2.0000 -0.721555 -19.6345
8 2.0000 -0.666325 -18.1316
9 2.0000 -0.572571 -15.5805
10 2.0000 -0.536649 -14.6030
11 2.0000 -0.486358 -13.2345
12 2.0000 -0.447498 -12.1770
13 2.0000 -0.418695 -11.3933
14 2.0000 -0.389216 -10.5911
15 2.0000 -0.364740 -9.9251
16 2.0000 -0.345282 -9.3956
17 2.0000 -0.337283 -9.1780
18 2.0000 -0.312147 -8.4939
19 2.0000 -0.302708 -8.2371
20 2.0000 -0.264515 -7.1978
21 2.0000 -0.196539 -5.3481
22 0.0000 -0.083033 -2.2594
23 0.0000 -0.020705 -0.5634
24 0.0000 0.003470 0.0944
25 0.0000 0.007139 0.1943
26 0.0000 0.013553 0.3688
27 0.0000 0.034429 0.9369
28 0.0000 0.036686 0.9983
29 0.0000 0.043415 1.1814
30 0.0000 0.058053 1.5797
31 0.0000 0.062799 1.7088
32 0.0000 0.071275 1.9395
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.251736
1 C : -0.055778
2 C : -0.086473
3 C : -0.086011
4 C : -0.055885
5 C : -0.251895
6 H : 0.104763
7 H : 0.111927
8 H : 0.087454
9 H : 0.089903
10 H : 0.089591
11 H : 0.087034
12 H : 0.112104
13 H : 0.105001
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.249041 s : 3.249041
pz : 0.988341 p : 2.936054
px : 0.936802
py : 1.010911
dz2 : 0.003624 d : 0.060712
dxz : 0.017904
dyz : 0.007503
dx2y2 : 0.009132
dxy : 0.022549
f0 : 0.000861 f : 0.005475
f+1 : 0.000700
f-1 : 0.000172
f+2 : 0.001115
f-2 : 0.000436
f+3 : 0.000948
f-3 : 0.001243
g0 : 0.000030 g : 0.000454
g+1 : 0.000054
g-1 : 0.000009
g+2 : 0.000042
g-2 : 0.000022
g+3 : 0.000098
g-3 : 0.000018
g+4 : 0.000096
g-4 : 0.000085
1 C s : 3.194840 s : 3.194840
pz : 0.936926 p : 2.769400
px : 0.880439
py : 0.952035
dz2 : 0.013767 d : 0.082742
dxz : 0.023246
dyz : 0.004128
dx2y2 : 0.016588
dxy : 0.025014
f0 : 0.000936 f : 0.008201
f+1 : 0.001055
f-1 : 0.000703
f+2 : 0.001774
f-2 : 0.000648
f+3 : 0.001201
f-3 : 0.001885
g0 : 0.000035 g : 0.000595
g+1 : 0.000069
g-1 : 0.000023
g+2 : 0.000052
g-2 : 0.000048
g+3 : 0.000117
g-3 : 0.000044
g+4 : 0.000101
g-4 : 0.000107
2 C s : 3.215690 s : 3.215690
pz : 0.934201 p : 2.777402
px : 0.885932
py : 0.957269
dz2 : 0.013412 d : 0.084751
dxz : 0.024052
dyz : 0.005152
dx2y2 : 0.013160
dxy : 0.028975
f0 : 0.000897 f : 0.008061
f+1 : 0.001145
f-1 : 0.000662
f+2 : 0.001642
f-2 : 0.000749
f+3 : 0.001242
f-3 : 0.001723
g0 : 0.000035 g : 0.000570
g+1 : 0.000062
g-1 : 0.000024
g+2 : 0.000051
g-2 : 0.000044
g+3 : 0.000113
g-3 : 0.000044
g+4 : 0.000100
g-4 : 0.000096
3 C s : 3.215276 s : 3.215276
pz : 0.959592 p : 2.777481
px : 0.865128
py : 0.952761
dz2 : 0.007508 d : 0.084630
dxz : 0.025700
dyz : 0.008530
dx2y2 : 0.017123
dxy : 0.025769
f0 : 0.000958 f : 0.008055
f+1 : 0.001029
f-1 : 0.000539
f+2 : 0.001332
f-2 : 0.000842
f+3 : 0.001521
f-3 : 0.001834
g0 : 0.000046 g : 0.000570
g+1 : 0.000058
g-1 : 0.000013
g+2 : 0.000044
g-2 : 0.000042
g+3 : 0.000109
g-3 : 0.000041
g+4 : 0.000107
g-4 : 0.000109
4 C s : 3.195164 s : 3.195164
pz : 0.946042 p : 2.769265
px : 0.872736
py : 0.950486
dz2 : 0.008009 d : 0.082654
dxz : 0.024879
dyz : 0.006993
dx2y2 : 0.020412
dxy : 0.022361
f0 : 0.000920 f : 0.008208
f+1 : 0.001076
f-1 : 0.000547
f+2 : 0.001404
f-2 : 0.000829
f+3 : 0.001470
f-3 : 0.001961
g0 : 0.000049 g : 0.000595
g+1 : 0.000058
g-1 : 0.000013
g+2 : 0.000051
g-2 : 0.000040
g+3 : 0.000112
g-3 : 0.000048
g+4 : 0.000106
g-4 : 0.000118
5 C s : 3.248904 s : 3.248904
pz : 0.979383 p : 2.936325
px : 0.944274
py : 1.012668
dz2 : 0.004196 d : 0.060736
dxz : 0.016773
dyz : 0.007491
dx2y2 : 0.009479
dxy : 0.022796
f0 : 0.000808 f : 0.005475
f+1 : 0.000808
f-1 : 0.000160
f+2 : 0.001034
f-2 : 0.000482
f+3 : 0.000951
f-3 : 0.001232
g0 : 0.000031 g : 0.000454
g+1 : 0.000052
g-1 : 0.000009
g+2 : 0.000050
g-2 : 0.000016
g+3 : 0.000095
g-3 : 0.000026
g+4 : 0.000095
g-4 : 0.000081
6 H s : 0.844829 s : 0.844829
pz : 0.016211 p : 0.045714
px : 0.013038
py : 0.016466
dz2 : 0.000665 d : 0.004607
dxz : 0.000683
dyz : 0.000951
dx2y2 : 0.001175
dxy : 0.001134
f0 : 0.000017 f : 0.000087
f+1 : 0.000000
f-1 : 0.000001
f+2 : 0.000002
f-2 : 0.000037
f+3 : 0.000027
f-3 : 0.000002
7 H s : 0.838322 s : 0.838322
pz : 0.017115 p : 0.045154
px : 0.013017
py : 0.015022
dz2 : 0.000864 d : 0.004510
dxz : 0.000821
dyz : 0.001016
dx2y2 : 0.000933
dxy : 0.000876
f0 : 0.000013 f : 0.000087
f+1 : 0.000004
f-1 : 0.000007
f+2 : 0.000002
f-2 : 0.000046
f+3 : 0.000014
f-3 : 0.000000
8 H s : 0.858669 s : 0.858669
pz : 0.016371 p : 0.048436
px : 0.014701
py : 0.017364
dz2 : 0.000735 d : 0.005360
dxz : 0.000692
dyz : 0.001374
dx2y2 : 0.001392
dxy : 0.001166
f0 : 0.000018 f : 0.000081
f+1 : -0.000001
f-1 : -0.000001
f+2 : 0.000005
f-2 : 0.000036
f+3 : 0.000027
f-3 : -0.000003
9 H s : 0.855712 s : 0.855712
pz : 0.017016 p : 0.048938
px : 0.013595
py : 0.018327
dz2 : 0.000731 d : 0.005364
dxz : 0.000750
dyz : 0.001311
dx2y2 : 0.001347
dxy : 0.001226
f0 : 0.000018 f : 0.000083
f+1 : -0.000001
f-1 : -0.000000
f+2 : 0.000003
f-2 : 0.000037
f+3 : 0.000027
f-3 : -0.000000
10 H s : 0.855967 s : 0.855967
pz : 0.018681 p : 0.048988
px : 0.012244
py : 0.018063
dz2 : 0.000963 d : 0.005370
dxz : 0.000787
dyz : 0.001515
dx2y2 : 0.001118
dxy : 0.000987
f0 : 0.000012 f : 0.000083
f+1 : 0.000003
f-1 : 0.000011
f+2 : 0.000014
f-2 : 0.000032
f+3 : 0.000014
f-3 : -0.000002
11 H s : 0.858986 s : 0.858986
pz : 0.017880 p : 0.048529
px : 0.013494
py : 0.017156
dz2 : 0.000941 d : 0.005370
dxz : 0.000739
dyz : 0.001565
dx2y2 : 0.001182
dxy : 0.000943
f0 : 0.000011 f : 0.000081
f+1 : 0.000002
f-1 : 0.000011
f+2 : 0.000019
f-2 : 0.000026
f+3 : 0.000013
f-3 : -0.000001
12 H s : 0.838150 s : 0.838150
pz : 0.015884 p : 0.045151
px : 0.014018
py : 0.015249
dz2 : 0.000599 d : 0.004508
dxz : 0.000742
dyz : 0.000820
dx2y2 : 0.001224
dxy : 0.001123
f0 : 0.000017 f : 0.000087
f+1 : 0.000001
f-1 : 0.000002
f+2 : -0.000001
f-2 : 0.000035
f+3 : 0.000022
f-3 : 0.000012
13 H s : 0.844642 s : 0.844642
pz : 0.017372 p : 0.045668
px : 0.012052
py : 0.016244
dz2 : 0.000906 d : 0.004601
dxz : 0.000766
dyz : 0.001118
dx2y2 : 0.000899
dxy : 0.000912
f0 : 0.000012 f : 0.000087
f+1 : 0.000003
f-1 : 0.000011
f+2 : 0.000013
f-2 : 0.000034
f+3 : 0.000014
f-3 : -0.000001
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.242191
1 C : 0.034874
2 C : 0.064146
3 C : 0.064171
4 C : 0.034911
5 C : 0.242164
6 H : -0.095904
7 H : -0.099257
8 H : -0.077300
9 H : -0.068789
10 H : -0.068784
11 H : -0.077270
12 H : -0.099243
13 H : -0.095909
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.576343 s : 2.576343
pz : 0.852493 p : 2.777194
px : 1.012792
py : 0.911909
dz2 : 0.025742 d : 0.365104
dxz : 0.096051
dyz : 0.029772
dx2y2 : 0.072986
dxy : 0.140554
f0 : 0.004773 f : 0.036868
f+1 : 0.003906
f-1 : 0.001279
f+2 : 0.005758
f-2 : 0.004626
f+3 : 0.007009
f-3 : 0.009517
g0 : 0.000251 g : 0.002300
g+1 : 0.000331
g-1 : 0.000103
g+2 : 0.000160
g-2 : 0.000215
g+3 : 0.000490
g-3 : 0.000079
g+4 : 0.000318
g-4 : 0.000352
1 C s : 2.563708 s : 2.563708
pz : 0.849930 p : 2.779316
px : 1.024648
py : 0.904738
dz2 : 0.067027 d : 0.564911
dxz : 0.134901
dyz : 0.064633
dx2y2 : 0.125686
dxy : 0.172665
f0 : 0.005970 f : 0.054287
f+1 : 0.005952
f-1 : 0.003692
f+2 : 0.010334
f-2 : 0.006089
f+3 : 0.008850
f-3 : 0.013399
g0 : 0.000271 g : 0.002905
g+1 : 0.000367
g-1 : 0.000201
g+2 : 0.000236
g-2 : 0.000269
g+3 : 0.000539
g-3 : 0.000270
g+4 : 0.000331
g-4 : 0.000421
2 C s : 2.559972 s : 2.559972
pz : 0.849387 p : 2.767917
px : 1.016469
py : 0.902061
dz2 : 0.065958 d : 0.552004
dxz : 0.134429
dyz : 0.062811
dx2y2 : 0.121482
dxy : 0.167324
f0 : 0.005700 f : 0.053059
f+1 : 0.006105
f-1 : 0.003532
f+2 : 0.009697
f-2 : 0.006554
f+3 : 0.008710
f-3 : 0.012760
g0 : 0.000273 g : 0.002903
g+1 : 0.000366
g-1 : 0.000197
g+2 : 0.000247
g-2 : 0.000250
g+3 : 0.000519
g-3 : 0.000297
g+4 : 0.000348
g-4 : 0.000407
3 C s : 2.559982 s : 2.559982
pz : 0.848543 p : 2.767942
px : 1.017183
py : 0.902216
dz2 : 0.049346 d : 0.551947
dxz : 0.127595
dyz : 0.068608
dx2y2 : 0.141431
dxy : 0.164966
f0 : 0.004722 f : 0.053056
f+1 : 0.007238
f-1 : 0.003045
f+2 : 0.007995
f-2 : 0.006414
f+3 : 0.009544
f-3 : 0.014098
g0 : 0.000363 g : 0.002903
g+1 : 0.000356
g-1 : 0.000115
g+2 : 0.000159
g-2 : 0.000298
g+3 : 0.000497
g-3 : 0.000194
g+4 : 0.000388
g-4 : 0.000534
4 C s : 2.563725 s : 2.563725
pz : 0.850963 p : 2.779331
px : 1.023811
py : 0.904557
dz2 : 0.048933 d : 0.564845
dxz : 0.130980
dyz : 0.072745
dx2y2 : 0.144744
dxy : 0.167443
f0 : 0.004675 f : 0.054283
f+1 : 0.007661
f-1 : 0.002917
f+2 : 0.008279
f-2 : 0.006674
f+3 : 0.009696
f-3 : 0.014381
g0 : 0.000370 g : 0.002904
g+1 : 0.000337
g-1 : 0.000118
g+2 : 0.000179
g-2 : 0.000292
g+3 : 0.000500
g-3 : 0.000238
g+4 : 0.000367
g-4 : 0.000503
5 C s : 2.576349 s : 2.576349
pz : 0.851340 p : 2.777196
px : 1.013772
py : 0.912084
dz2 : 0.027204 d : 0.365124
dxz : 0.092460
dyz : 0.033847
dx2y2 : 0.074504
dxy : 0.137109
f0 : 0.004263 f : 0.036868
f+1 : 0.004591
f-1 : 0.001244
f+2 : 0.005670
f-2 : 0.004744
f+3 : 0.006797
f-3 : 0.009559
g0 : 0.000261 g : 0.002300
g+1 : 0.000327
g-1 : 0.000111
g+2 : 0.000181
g-2 : 0.000175
g+3 : 0.000449
g-3 : 0.000135
g+4 : 0.000340
g-4 : 0.000319
6 H s : 0.790768 s : 0.790768
pz : 0.075066 p : 0.241773
px : 0.070636
py : 0.096071
dz2 : 0.009381 d : 0.061737
dxz : 0.008842
dyz : 0.012345
dx2y2 : 0.016340
dxy : 0.014829
f0 : 0.000104 f : 0.001625
f+1 : 0.000153
f-1 : 0.000245
f+2 : 0.000217
f-2 : 0.000294
f+3 : 0.000271
f-3 : 0.000340
7 H s : 0.793709 s : 0.793709
pz : 0.085688 p : 0.242252
px : 0.066724
py : 0.089840
dz2 : 0.012439 d : 0.061659
dxz : 0.010871
dyz : 0.012639
dx2y2 : 0.013412
dxy : 0.012297
f0 : 0.000126 f : 0.001638
f+1 : 0.000197
f-1 : 0.000280
f+2 : 0.000312
f-2 : 0.000303
f+3 : 0.000186
f-3 : 0.000233
8 H s : 0.771476 s : 0.771476
pz : 0.070582 p : 0.240774
px : 0.076964
py : 0.093228
dz2 : 0.009661 d : 0.063378
dxz : 0.008530
dyz : 0.013774
dx2y2 : 0.016570
dxy : 0.014844
f0 : 0.000109 f : 0.001672
f+1 : 0.000138
f-1 : 0.000275
f+2 : 0.000252
f-2 : 0.000294
f+3 : 0.000257
f-3 : 0.000347
9 H s : 0.769740 s : 0.769740
pz : 0.070987 p : 0.233606
px : 0.069975
py : 0.092644
dz2 : 0.009463 d : 0.063753
dxz : 0.008956
dyz : 0.013415
dx2y2 : 0.017021
dxy : 0.014899
f0 : 0.000111 f : 0.001690
f+1 : 0.000151
f-1 : 0.000263
f+2 : 0.000237
f-2 : 0.000301
f+3 : 0.000273
f-3 : 0.000353
10 H s : 0.769739 s : 0.769739
pz : 0.083487 p : 0.233604
px : 0.059633
py : 0.090484
dz2 : 0.012861 d : 0.063752
dxz : 0.010051
dyz : 0.014964
dx2y2 : 0.013214
dxy : 0.012663
f0 : 0.000145 f : 0.001690
f+1 : 0.000132
f-1 : 0.000351
f+2 : 0.000336
f-2 : 0.000315
f+3 : 0.000179
f-3 : 0.000233
11 H s : 0.771479 s : 0.771479
pz : 0.082773 p : 0.240751
px : 0.066862
py : 0.091116
dz2 : 0.012706 d : 0.063369
dxz : 0.009818
dyz : 0.015167
dx2y2 : 0.012921
dxy : 0.012757
f0 : 0.000144 f : 0.001671
f+1 : 0.000117
f-1 : 0.000356
f+2 : 0.000336
f-2 : 0.000317
f+3 : 0.000176
f-3 : 0.000227
12 H s : 0.793704 s : 0.793704
pz : 0.073554 p : 0.242245
px : 0.076760
py : 0.091931
dz2 : 0.008422 d : 0.061656
dxz : 0.009982
dyz : 0.010892
dx2y2 : 0.017603
dxy : 0.014757
f0 : 0.000116 f : 0.001638
f+1 : 0.000179
f-1 : 0.000193
f+2 : 0.000180
f-2 : 0.000303
f+3 : 0.000320
f-3 : 0.000347
13 H s : 0.790772 s : 0.790772
pz : 0.085821 p : 0.241771
px : 0.061737
py : 0.094213
dz2 : 0.012783 d : 0.061740
dxz : 0.010129
dyz : 0.013704
dx2y2 : 0.012384
dxy : 0.012740
f0 : 0.000136 f : 0.001626
f+1 : 0.000145
f-1 : 0.000329
f+2 : 0.000306
f-2 : 0.000312
f+3 : 0.000178
f-3 : 0.000219
*****************************
* 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 6.2517 6.0000 -0.2517 3.8800 3.8800 -0.0000
1 C 6.0558 6.0000 -0.0558 3.8305 3.8305 -0.0000
2 C 6.0865 6.0000 -0.0865 3.8458 3.8458 -0.0000
3 C 6.0860 6.0000 -0.0860 3.8455 3.8455 0.0000
4 C 6.0559 6.0000 -0.0559 3.8305 3.8305 0.0000
5 C 6.2519 6.0000 -0.2519 3.8795 3.8795 -0.0000
6 H 0.8952 1.0000 0.1048 1.0349 1.0349 -0.0000
7 H 0.8881 1.0000 0.1119 1.0353 1.0353 -0.0000
8 H 0.9125 1.0000 0.0875 1.0242 1.0242 0.0000
9 H 0.9101 1.0000 0.0899 1.0361 1.0361 -0.0000
10 H 0.9104 1.0000 0.0896 1.0362 1.0362 -0.0000
11 H 0.9130 1.0000 0.0870 1.0246 1.0246 0.0000
12 H 0.8879 1.0000 0.1121 1.0353 1.0353 -0.0000
13 H 0.8950 1.0000 0.1050 1.0348 1.0348 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.6857 B( 0-C , 3-C ) : 0.1000 B( 0-C , 6-H ) : 1.0086
B( 0-C , 7-H ) : 1.0084 B( 1-C , 2-C ) : 1.0890 B( 1-C , 8-H ) : 1.0206
B( 2-C , 3-C ) : 1.5760 B( 2-C , 5-C ) : 0.1001 B( 2-C , 9-H ) : 1.0330
B( 3-C , 4-C ) : 1.0888 B( 3-C , 10-H ) : 1.0331 B( 4-C , 5-C ) : 1.6856
B( 4-C , 11-H ) : 1.0210 B( 5-C , 12-H ) : 1.0084 B( 5-C , 13-H ) : 1.0084
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 17 sec
Total time .... 17.121 sec
Sum of individual times .... 16.299 sec ( 95.2%)
SCF preparation .... 0.481 sec ( 2.8%)
Fock matrix formation .... 13.921 sec ( 81.3%)
Startup .... 0.032 sec ( 0.2% of F)
Split-RI-J .... 8.782 sec ( 63.1% of F)
XC integration .... 5.743 sec ( 41.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.513 sec ( 8.9% of XC)
Density eval. .... 1.837 sec ( 32.0% of XC)
XC-Functional eval. .... 0.061 sec ( 1.1% of XC)
XC-Potential eval. .... 2.659 sec ( 46.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.146 sec ( 0.9%)
Total Energy calculation .... 0.060 sec ( 0.4%)
Population analysis .... 0.079 sec ( 0.5%)
Orbital Transformation .... 0.206 sec ( 1.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.817 sec ( 4.8%)
SOSCF solution .... 0.590 sec ( 3.4%)
Finished LeanSCF after 17.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 60.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 14
Number of basis functions ... 696
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 ( 14 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0058, -0.0307, -0.0376)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.1 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 5.2 sec)
DFT XC-terms ... done ( 8.9 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 22 NV= 674
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.1 sec)
Recalculating density on grid ... done ( 0.3 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 1.8 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 16.5 sec)
Property integrals calculated in 16.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 123.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -233.540262901141
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 14
Number of basis functions ... 696
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 ... 0.005764 -0.030702 -0.037605
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 42 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 ... 696
Dimension of the CPSCF-problem ... 14828
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 = 1.2546e-01 ( 0.5 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.2441e-03 ( 0.4 sec 0/ 3 done)
ITERATION 2: ||err||_max = 1.7091e-05 ( 0.5 sec 3/ 3 done)
CP-SCF equations solved in 1.4 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 75.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 14
Number of basis functions ... 696
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 ... 0.005764 -0.030702 -0.037605
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 ( 14 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 : -233.5402629011408919 Eh
Basis : AO
X Y Z
Electronic contribution: 0.042505119 0.387777967 -0.277965084
Nuclear contribution : -0.043731604 -0.397883966 0.285317723
-----------------------------------------
Total Dipole Moment : -0.001226485 -0.010105999 0.007352640
-----------------------------------------
Magnitude (a.u.) : 0.012557738
Magnitude (Debye) : 0.031919234
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.491887 0.051627 0.046723
Rotational constants in MHz : 14746.393272 1547.730166 1400.715953
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000086 -0.012557 0.000131
x,y,z [Debye]: 0.000218 -0.031917 0.000332
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.1 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) :
269.618 2.739 5.545
2.802 247.656 -11.402
5.760 -11.417 240.912
Paramagnetic contribution to the shielding tensor (ppm):
-204.215 -9.244 -18.212
-8.639 -222.601 102.799
-18.945 102.698 -159.815
Total shielding tensor (ppm):
65.403 -6.506 -12.667
-5.837 25.056 91.397
-13.185 91.282 81.097
Diagonalized sT*s matrix:
sDSO 256.192 270.609 231.385 iso= 252.729
sPSO -298.680 -207.495 -80.455 iso= -195.544
--------------- --------------- ---------------
Total -42.489 63.114 150.930 iso= 57.185
Orientation:
X -0.0050340 0.9867175 -0.1623678
Y 0.8049485 0.1003375 0.5847994
Z -0.5933234 0.1277538 0.7947618
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.034 -2.222 7.649
-1.084 249.157 -8.815
6.859 -9.186 245.276
Paramagnetic contribution to the shielding tensor (ppm):
-230.908 -27.960 -10.578
-29.471 -242.616 114.924
-9.461 115.380 -164.593
Total shielding tensor (ppm):
36.125 -30.182 -2.929
-30.555 6.540 106.109
-2.603 106.194 80.683
Diagonalized sT*s matrix:
sDSO 269.710 254.504 237.252 iso= 253.822
sPSO -231.889 -328.283 -77.945 iso= -212.706
--------------- --------------- ---------------
Total 37.821 -73.779 159.306 iso= 41.116
Orientation:
X 0.9628823 0.2160046 -0.1618630
Y -0.0827647 0.8070499 0.5846542
Z 0.2569195 -0.5495566 0.7949716
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.690 -3.030 8.425
-0.945 249.077 -9.560
7.030 -9.747 245.373
Paramagnetic contribution to the shielding tensor (ppm):
-232.429 -34.016 -1.419
-33.942 -233.124 89.753
-1.611 89.525 -168.281
Total shielding tensor (ppm):
35.261 -37.046 7.006
-34.887 15.953 80.194
5.419 79.778 77.091
Diagonalized sT*s matrix:
sDSO 270.286 255.216 236.638 iso= 254.047
sPSO -228.652 -303.202 -101.980 iso= -211.278
--------------- --------------- ---------------
Total 41.634 -47.986 134.658 iso= 42.768
Orientation:
X 0.9723248 0.1684800 -0.1618612
Y -0.0430072 0.8100326 0.5848056
Z 0.2296409 -0.5616597 0.7948606
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.462 7.255 1.416
5.272 249.456 -8.567
2.812 -7.941 243.231
Paramagnetic contribution to the shielding tensor (ppm):
-224.996 -0.458 -24.774
-0.617 -231.567 95.412
-24.585 95.242 -177.208
Total shielding tensor (ppm):
44.466 6.797 -23.358
4.655 17.889 86.845
-21.773 87.301 66.023
Diagonalized sT*s matrix:
sDSO 270.267 255.238 236.644 iso= 254.050
sPSO -228.646 -303.150 -101.975 iso= -211.257
--------------- --------------- ---------------
Total 41.622 -47.912 134.669 iso= 42.793
Orientation:
X 0.9867734 0.0111169 -0.1617243
Y 0.0867683 0.8064792 0.5848612
Z 0.1369291 -0.5911580 0.7948476
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.610 6.254 1.867
5.071 249.454 -7.811
2.674 -7.736 243.338
Paramagnetic contribution to the shielding tensor (ppm):
-227.682 -15.045 -19.429
-13.475 -241.925 117.691
-20.544 117.549 -168.450
Total shielding tensor (ppm):
40.928 -8.790 -17.563
-8.404 7.528 109.880
-17.870 109.813 74.887
Diagonalized sT*s matrix:
sDSO 269.700 254.493 237.209 iso= 253.800
sPSO -231.829 -328.289 -77.939 iso= -212.686
--------------- --------------- ---------------
Total 37.871 -73.796 159.269 iso= 41.115
Orientation:
X 0.9861022 -0.0388077 -0.1615441
Y 0.1273216 0.8011704 0.5847352
Z 0.1067321 -0.5971767 0.7949769
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.517 2.576 6.072
2.551 247.678 -11.428
5.887 -11.418 241.067
Paramagnetic contribution to the shielding tensor (ppm):
-208.440 -27.829 -5.730
-28.468 -223.520 99.427
-5.013 99.568 -154.779
Total shielding tensor (ppm):
61.077 -25.253 0.342
-25.917 24.158 87.999
0.874 88.150 86.288
Diagonalized sT*s matrix:
sDSO 256.206 270.626 231.430 iso= 252.754
sPSO -298.725 -207.531 -80.483 iso= -195.580
--------------- --------------- ---------------
Total -42.519 63.094 150.947 iso= 57.174
Orientation:
X 0.1824092 0.9699498 -0.1610101
Y 0.8092707 -0.0551084 0.5848453
Z -0.5583976 0.2369819 0.7950042
--------------
Nucleus 6H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.113 6.617 -2.023
6.437 30.202 -6.831
-1.699 -6.711 23.864
Paramagnetic contribution to the shielding tensor (ppm):
-5.361 -5.708 2.053
-7.678 -6.106 7.476
3.292 7.800 0.971
Total shielding tensor (ppm):
28.752 0.909 0.030
-1.241 24.096 0.645
1.593 1.089 24.834
Diagonalized sT*s matrix:
sDSO 35.584 19.248 33.347 iso= 29.393
sPSO -12.124 6.065 -4.438 iso= -3.499
--------------- --------------- ---------------
Total 23.459 25.313 28.910 iso= 25.894
Orientation:
X 0.0884362 0.1593138 -0.9832589
Y 0.8089603 -0.5874356 -0.0224206
Z -0.5811732 -0.7934346 -0.1808291
--------------
Nucleus 7H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.689 -4.525 6.267
-4.436 28.158 -9.341
6.347 -9.457 24.715
Paramagnetic contribution to the shielding tensor (ppm):
-2.904 4.068 -5.147
5.188 -3.831 9.949
-6.114 9.819 0.011
Total shielding tensor (ppm):
28.785 -0.457 1.119
0.751 24.327 0.608
0.233 0.362 24.726
Diagonalized sT*s matrix:
sDSO 34.826 16.562 33.173 iso= 28.187
sPSO -10.837 8.382 -4.269 iso= -2.241
--------------- --------------- ---------------
Total 23.989 24.945 28.904 iso= 25.946
Orientation:
X 0.0716770 -0.1622702 -0.9841396
Y 0.8099521 0.5852949 -0.0375160
Z -0.5820997 0.7944169 -0.1733832
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.591 3.299 -2.222
3.785 36.434 -1.911
-2.575 -2.157 33.522
Paramagnetic contribution to the shielding tensor (ppm):
-5.588 -4.431 4.211
-4.486 -14.719 2.218
4.261 2.369 -11.017
Total shielding tensor (ppm):
28.003 -1.132 1.989
-0.702 21.714 0.307
1.686 0.212 22.505
Diagonalized sT*s matrix:
sDSO 39.306 32.575 31.666 iso= 34.516
sPSO -18.057 -10.254 -3.012 iso= -10.441
--------------- --------------- ---------------
Total 21.248 22.321 28.654 iso= 24.074
Orientation:
X -0.2606486 0.1623364 0.9516876
Y -0.8020111 -0.5851638 -0.1198394
Z 0.5374388 -0.7945000 0.2827177
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.611 4.495 -2.432
4.784 35.016 -4.451
-2.559 -4.320 30.665
Paramagnetic contribution to the shielding tensor (ppm):
-5.017 -6.326 4.606
-5.697 -11.476 4.259
4.054 3.940 -6.556
Total shielding tensor (ppm):
27.594 -1.832 2.174
-0.912 23.540 -0.192
1.496 -0.380 24.110
Diagonalized sT*s matrix:
sDSO 40.869 27.890 29.533 iso= 32.764
sPSO -17.897 -4.363 -0.788 iso= -7.683
--------------- --------------- ---------------
Total 22.971 23.527 28.745 iso= 25.081
Orientation:
X 0.4297345 -0.1603200 0.8886089
Y 0.7655529 0.5865316 -0.2644040
Z -0.4788080 0.7939006 0.3747863
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.930 -2.788 2.721
-3.014 34.664 -5.786
2.833 -5.559 32.691
Paramagnetic contribution to the shielding tensor (ppm):
-2.686 4.833 -3.264
4.138 -10.993 5.909
-2.698 5.868 -9.368
Total shielding tensor (ppm):
28.244 2.045 -0.543
1.123 23.670 0.123
0.134 0.309 23.323
Diagonalized sT*s matrix:
sDSO 40.868 27.880 29.537 iso= 32.762
sPSO -17.896 -4.356 -0.796 iso= -7.683
--------------- --------------- ---------------
Total 22.972 23.524 28.741 iso= 25.079
Orientation:
X -0.2607117 -0.1623020 -0.9516761
Y 0.7505234 0.5859697 -0.3055391
Z -0.6072430 0.7939128 0.0309578
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.205 -2.472 1.778
-3.007 36.144 -3.073
2.138 -3.120 35.205
Paramagnetic contribution to the shielding tensor (ppm):
-3.766 3.750 -1.472
3.855 -14.343 3.628
-1.524 3.758 -13.232
Total shielding tensor (ppm):
28.438 1.277 0.307
0.848 21.801 0.555
0.614 0.638 21.972
Diagonalized sT*s matrix:
sDSO 39.301 32.583 31.669 iso= 34.518
sPSO -18.057 -10.265 -3.020 iso= -10.447
--------------- --------------- ---------------
Total 21.245 22.318 28.649 iso= 24.071
Orientation:
X -0.0842276 -0.1614597 -0.9832784
Y 0.7940570 0.5852667 -0.1641229
Z -0.6019793 0.7946028 -0.0789125
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.340 7.891 -2.026
7.770 28.716 -7.276
-2.099 -7.351 21.488
Paramagnetic contribution to the shielding tensor (ppm):
-5.601 -7.402 2.431
-8.492 -4.391 7.598
3.388 7.923 3.311
Total shielding tensor (ppm):
28.739 0.490 0.405
-0.722 24.325 0.322
1.289 0.572 24.799
Diagonalized sT*s matrix:
sDSO 34.835 16.547 33.162 iso= 28.181
sPSO -10.845 8.413 -4.249 iso= -2.227
--------------- --------------- ---------------
Total 23.991 24.960 28.912 iso= 25.955
Orientation:
X 0.1082926 -0.1597918 -0.9811928
Y 0.8088543 0.5879733 -0.0064823
Z -0.5779510 0.7929400 -0.1929215
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.845 -3.632 5.402
-3.421 29.731 -8.505
5.076 -8.472 26.575
Paramagnetic contribution to the shielding tensor (ppm):
-3.053 2.613 -3.944
4.547 -5.631 9.625
-5.189 9.158 -1.796
Total shielding tensor (ppm):
28.792 -1.019 1.459
1.126 24.099 1.120
-0.113 0.686 24.780
Diagonalized sT*s matrix:
sDSO 35.585 19.220 33.345 iso= 29.384
sPSO -12.129 6.088 -4.439 iso= -3.493
--------------- --------------- ---------------
Total 23.456 25.308 28.907 iso= 25.890
Orientation:
X 0.0908404 0.1622257 -0.9825634
Y 0.8100151 -0.5860012 -0.0218636
Z -0.5793302 -0.7939051 -0.1846379
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 57.185 140.618
1 C 41.116 177.285
2 C 42.768 137.834
3 C 42.793 137.814
4 C 41.115 177.232
5 C 57.174 140.660
6 H 25.894 4.523
7 H 25.946 4.438
8 H 24.074 6.869
9 H 25.081 5.495
10 H 25.079 5.493
11 H 24.071 6.868
12 H 25.955 4.437
13 H 25.890 4.525
NMR shielding tensor and spin rotation calculation done in 1.1 sec
Maximum memory used throughout the entire PROP-calculation: 58.3 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 ... 42.021 sec (= 0.700 min)
Startup calculation ... 1.886 sec (= 0.031 min) 4.5 %
SCF iterations ... 18.612 sec (= 0.310 min) 44.3 %
Property integrals ... 17.340 sec (= 0.289 min) 41.3 %
SCF Response ... 2.283 sec (= 0.038 min) 5.4 %
Property calculations ... 1.901 sec (= 0.032 min) 4.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 748 msec
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