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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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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 15:12:13 2026
* Host name: algochem-pc1
* Process ID: 85149
* Working dir.: /home/kilian/NMRProject/Butadien/alt_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 3.093801 0.113562 -0.337575
C 1.815285 0.492786 -0.580287
C 0.643270 -0.193961 -0.080644
C -0.642987 0.193396 -0.328726
C -1.815412 -0.493000 0.170674
C -3.093613 -0.113251 -0.072414
H 3.318540 -0.773270 0.277779
H 3.948921 0.674013 -0.743630
H 1.630294 1.387947 -1.201918
H 0.815268 -1.091196 0.542484
H -0.815273 1.090581 -0.951816
H -1.630900 -1.388234 0.792357
H -3.949371 -0.673050 0.333189
H -3.317822 0.773677 -0.687838
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.846437 0.214601 -0.637924
1 C 6.0000 0 12.011 3.430392 0.931231 -1.096584
2 C 6.0000 0 12.011 1.215604 -0.366533 -0.152395
3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202
4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527
5 C 6.0000 0 12.011 -5.846081 -0.214013 -0.136843
6 H 1.0000 0 1.008 6.271132 -1.461269 0.524926
7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257
8 H 1.0000 0 1.008 3.080809 2.622840 -2.271296
9 H 1.0000 0 1.008 1.540633 -2.062062 1.025146
10 H 1.0000 0 1.008 -1.540643 2.060899 -1.798672
11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497338
12 H 1.0000 0 1.008 -7.463230 -1.271880 0.629636
13 H 1.0000 0 1.008 -6.269775 1.462038 -1.299825
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355478926201 0.00000000 0.00000000
C 2 1 0 1.447371317141 124.69576483 0.00000000
C 3 2 1 1.366033379615 124.41809069 179.99272602
C 4 3 2 1.447453007680 124.44129637 179.99979881
C 5 4 3 1.355396205966 124.68880154 180.00744568
H 1 2 3 1.102560274843 121.14642161 0.00000000
H 1 2 3 1.100098268713 121.63821267 179.99770681
H 2 1 3 1.105422989703 119.01879844 179.99403164
H 3 2 1 1.105849203831 116.97128478 0.00000000
H 4 3 2 1.105832056924 118.62587062 0.00000000
H 5 4 3 1.105431293835 116.28748335 0.00000000
H 6 5 4 1.100095663374 121.66106569 180.00208939
H 6 5 4 1.102568661191 121.14836972 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561483950822 0.00000000 0.00000000
C 2 1 0 2.735135403490 124.69576483 0.00000000
C 3 2 1 2.581428977267 124.41809069 179.99272602
C 4 3 2 2.735289776235 124.44129637 179.99979881
C 5 4 3 2.561327632231 124.68880154 180.00744568
H 1 2 3 2.083536965593 121.14642161 0.00000000
H 1 2 3 2.078884448269 121.63821267 179.99770681
H 2 1 3 2.088946712678 119.01879844 179.99403164
H 3 2 1 2.089752140655 116.97128478 0.00000000
H 4 3 2 2.089719737697 118.62587062 0.00000000
H 5 4 3 2.088962405214 116.28748335 0.00000000
H 6 5 4 2.078879524891 121.66106569 180.00208939
H 6 5 4 2.083552813496 121.14836972 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 ... 17624
Total number of primitive shell pairs ... 54336
Primitive shell pairs kept ... 33352
la=0 lb=0: 1770 shell pairs
la=1 lb=0: 4226 shell pairs
la=1 lb=1: 2486 shell pairs
la=2 lb=0: 2114 shell pairs
la=2 lb=1: 2474 shell pairs
la=2 lb=2: 637 shell pairs
la=3 lb=0: 1038 shell pairs
la=3 lb=1: 1168 shell pairs
la=3 lb=2: 580 shell pairs
la=3 lb=3: 145 shell pairs
la=4 lb=0: 316 shell pairs
la=4 lb=1: 374 shell pairs
la=4 lb=2: 190 shell pairs
la=4 lb=3: 88 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 = 29.87
MB left = 4066.13
MB needed = 7.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398605397136 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.874e-05
Time for diagonalization ... 0.058 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.026 sec
Total time needed ... 0.089 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 ... 65596
Total number of batches ... 1030
Average number of points per batch ... 63
Average number of grid points per atom ... 4685
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 50.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 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 .... 192.3986053971 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 ( 0.2 sec)
promolecular density results
# of electrons = 43.993206388
EX = -32.929755536
EC = -1.398372464
EX+EC = -34.328127999
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.3 sec
Maximum memory used throughout the entire GUESS-calculation: 47.6 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 -233.3867025869727456 0.00e+00 9.67e-04 1.92e-02 1.40e-01 0.700 1.7
2 -233.4601588803526226 -7.35e-02 7.13e-04 1.11e-02 7.24e-02 0.700 1.6
***Turning on AO-DIIS***
3 -233.4900850331199251 -2.99e-02 4.28e-04 9.09e-03 2.61e-02 0.700 1.9
4 -233.5067484708956442 -1.67e-02 9.66e-04 2.64e-02 1.42e-02 0.000 1.7
5 -233.5428279503567239 -3.61e-02 1.03e-04 1.67e-03 5.44e-03 0.000 1.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -233.5430857650669907 -2.58e-04 4.01e-05 5.64e-04 1.41e-03 1.7
*** Restarting incremental Fock matrix formation ***
7 -233.5431076656214771 -2.19e-05 3.53e-05 6.43e-04 3.60e-04 1.8
8 -233.5431011459599233 6.52e-06 1.41e-05 2.87e-04 1.01e-03 1.3
9 -233.5431108559053257 -9.71e-06 7.73e-06 1.09e-04 8.96e-05 1.2
10 -233.5431108394572846 1.64e-08 2.35e-06 5.58e-05 7.77e-05 1.2
11 -233.5431110494416487 -2.10e-07 1.59e-06 2.42e-05 1.52e-05 1.2
12 -233.5431110427357737 6.71e-09 6.52e-07 1.15e-05 1.06e-05 1.7
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -233.54311098503601 Eh -6355.03113 eV
Components:
Nuclear Repulsion : 192.39860539713581 Eh 5235.43222 eV
Electronic Energy : -425.94171638217182 Eh -11590.46335 eV
One Electron Energy: -693.28034233572441 Eh -18865.11720 eV
Two Electron Energy: 267.33862595355259 Eh 7274.65385 eV
Virial components:
Potential Energy : -465.72292075049285 Eh -12672.96495 eV
Kinetic Energy : 232.17980976545684 Eh 6317.93382 eV
Virial Ratio : 2.00587174750878
DFT components:
N(Alpha) : 22.000017972432 electrons
N(Beta) : 22.000017972432 electrons
N(Total) : 44.000035944863 electrons
E(X) : -34.076224362331 Eh
E(C) : -1.407961188366 Eh
E(XC) : -35.484185550697 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.7059e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1492e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.5218e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4096e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0580e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9275e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.002511 -272.1822
1 2.0000 -10.002490 -272.1816
2 2.0000 -10.002041 -272.1694
3 2.0000 -10.001543 -272.1558
4 2.0000 -9.994624 -271.9676
5 2.0000 -9.994616 -271.9673
6 2.0000 -0.762244 -20.7417
7 2.0000 -0.723189 -19.6790
8 2.0000 -0.665841 -18.1185
9 2.0000 -0.575581 -15.6623
10 2.0000 -0.513023 -13.9601
11 2.0000 -0.510163 -13.8822
12 2.0000 -0.442516 -12.0415
13 2.0000 -0.418687 -11.3931
14 2.0000 -0.390397 -10.6233
15 2.0000 -0.366799 -9.9811
16 2.0000 -0.342747 -9.3266
17 2.0000 -0.327395 -8.9089
18 2.0000 -0.313085 -8.5195
19 2.0000 -0.312482 -8.5031
20 2.0000 -0.265567 -7.2264
21 2.0000 -0.195757 -5.3268
22 0.0000 -0.083884 -2.2826
23 0.0000 -0.004830 -0.1314
24 0.0000 0.003658 0.0995
25 0.0000 0.008979 0.2443
26 0.0000 0.012885 0.3506
27 0.0000 0.020881 0.5682
28 0.0000 0.033560 0.9132
29 0.0000 0.036386 0.9901
30 0.0000 0.058800 1.6000
31 0.0000 0.060222 1.6387
32 0.0000 0.066506 1.8097
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.258047
1 C : -0.042852
2 C : -0.087388
3 C : -0.087179
4 C : -0.042863
5 C : -0.258046
6 H : 0.102005
7 H : 0.117904
8 H : 0.088187
9 H : 0.080141
10 H : 0.080067
11 H : 0.088184
12 H : 0.117921
13 H : 0.101967
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.250860 s : 3.250860
pz : 0.981058 p : 2.939997
px : 0.958454
py : 1.000485
dz2 : 0.003919 d : 0.061255
dxz : 0.016006
dyz : 0.007301
dx2y2 : 0.014902
dxy : 0.019127
f0 : 0.000878 f : 0.005483
f+1 : 0.000712
f-1 : 0.000183
f+2 : 0.000883
f-2 : 0.000617
f+3 : 0.001171
f-3 : 0.001039
g0 : 0.000029 g : 0.000453
g+1 : 0.000055
g-1 : 0.000007
g+2 : 0.000039
g-2 : 0.000022
g+3 : 0.000046
g-3 : 0.000072
g+4 : 0.000089
g-4 : 0.000094
1 C s : 3.170735 s : 3.170735
pz : 0.945832 p : 2.778382
px : 0.875744
py : 0.956806
dz2 : 0.007195 d : 0.084913
dxz : 0.026444
dyz : 0.007251
dx2y2 : 0.021731
dxy : 0.022291
f0 : 0.001006 f : 0.008225
f+1 : 0.001108
f-1 : 0.000419
f+2 : 0.001261
f-2 : 0.000935
f+3 : 0.002032
f-3 : 0.001463
g0 : 0.000048 g : 0.000598
g+1 : 0.000063
g-1 : 0.000010
g+2 : 0.000048
g-2 : 0.000037
g+3 : 0.000059
g-3 : 0.000098
g+4 : 0.000118
g-4 : 0.000116
2 C s : 3.208840 s : 3.208840
pz : 0.945034 p : 2.783588
px : 0.885708
py : 0.952847
dz2 : 0.007887 d : 0.086306
dxz : 0.026337
dyz : 0.006958
dx2y2 : 0.022269
dxy : 0.022855
f0 : 0.000997 f : 0.008079
f+1 : 0.001112
f-1 : 0.000412
f+2 : 0.001238
f-2 : 0.000880
f+3 : 0.002012
f-3 : 0.001427
g0 : 0.000046 g : 0.000575
g+1 : 0.000060
g-1 : 0.000010
g+2 : 0.000047
g-2 : 0.000035
g+3 : 0.000056
g-3 : 0.000097
g+4 : 0.000114
g-4 : 0.000111
3 C s : 3.208823 s : 3.208823
pz : 0.945018 p : 2.783413
px : 0.885569
py : 0.952826
dz2 : 0.007881 d : 0.086291
dxz : 0.026339
dyz : 0.006962
dx2y2 : 0.022255
dxy : 0.022855
f0 : 0.000997 f : 0.008078
f+1 : 0.001112
f-1 : 0.000411
f+2 : 0.001238
f-2 : 0.000880
f+3 : 0.002012
f-3 : 0.001427
g0 : 0.000046 g : 0.000575
g+1 : 0.000060
g-1 : 0.000010
g+2 : 0.000047
g-2 : 0.000035
g+3 : 0.000056
g-3 : 0.000097
g+4 : 0.000114
g-4 : 0.000111
4 C s : 3.170677 s : 3.170677
pz : 0.945825 p : 2.778441
px : 0.875821
py : 0.956795
dz2 : 0.007197 d : 0.084921
dxz : 0.026438
dyz : 0.007256
dx2y2 : 0.021746
dxy : 0.022284
f0 : 0.001006 f : 0.008225
f+1 : 0.001109
f-1 : 0.000419
f+2 : 0.001260
f-2 : 0.000936
f+3 : 0.002033
f-3 : 0.001462
g0 : 0.000048 g : 0.000598
g+1 : 0.000063
g-1 : 0.000010
g+2 : 0.000048
g-2 : 0.000037
g+3 : 0.000059
g-3 : 0.000098
g+4 : 0.000118
g-4 : 0.000116
5 C s : 3.250852 s : 3.250852
pz : 0.981024 p : 2.939986
px : 0.958526
py : 1.000437
dz2 : 0.003924 d : 0.061271
dxz : 0.016002
dyz : 0.007305
dx2y2 : 0.014920
dxy : 0.019119
f0 : 0.000878 f : 0.005484
f+1 : 0.000713
f-1 : 0.000183
f+2 : 0.000882
f-2 : 0.000618
f+3 : 0.001172
f-3 : 0.001039
g0 : 0.000029 g : 0.000453
g+1 : 0.000055
g-1 : 0.000007
g+2 : 0.000039
g-2 : 0.000022
g+3 : 0.000046
g-3 : 0.000072
g+4 : 0.000089
g-4 : 0.000095
6 H s : 0.847517 s : 0.847517
pz : 0.017504 p : 0.045802
px : 0.011059
py : 0.017239
dz2 : 0.000852 d : 0.004590
dxz : 0.000551
dyz : 0.001264
dx2y2 : 0.000900
dxy : 0.001023
f0 : 0.000014 f : 0.000087
f+1 : 0.000001
f-1 : 0.000008
f+2 : 0.000038
f-2 : 0.000010
f+3 : 0.000007
f-3 : 0.000009
7 H s : 0.832574 s : 0.832574
pz : 0.016251 p : 0.044939
px : 0.014745
py : 0.013944
dz2 : 0.000602 d : 0.004496
dxz : 0.001012
dyz : 0.000547
dx2y2 : 0.001227
dxy : 0.001108
f0 : 0.000017 f : 0.000087
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000005
f-2 : 0.000028
f+3 : -0.000001
f-3 : 0.000035
8 H s : 0.859624 s : 0.859624
pz : 0.017765 p : 0.046810
px : 0.010272
py : 0.018773
dz2 : 0.000879 d : 0.005299
dxz : 0.000601
dyz : 0.001597
dx2y2 : 0.001116
dxy : 0.001105
f0 : 0.000014 f : 0.000080
f+1 : 0.000000
f-1 : 0.000007
f+2 : 0.000041
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000011
9 H s : 0.866806 s : 0.866806
pz : 0.018088 p : 0.047479
px : 0.010303
py : 0.019087
dz2 : 0.000905 d : 0.005492
dxz : 0.000629
dyz : 0.001655
dx2y2 : 0.001143
dxy : 0.001159
f0 : 0.000014 f : 0.000082
f+1 : 0.000000
f-1 : 0.000008
f+2 : 0.000042
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000012
10 H s : 0.866863 s : 0.866863
pz : 0.018092 p : 0.047495
px : 0.010309
py : 0.019094
dz2 : 0.000905 d : 0.005494
dxz : 0.000630
dyz : 0.001655
dx2y2 : 0.001143
dxy : 0.001160
f0 : 0.000014 f : 0.000082
f+1 : 0.000000
f-1 : 0.000008
f+2 : 0.000042
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000012
11 H s : 0.859630 s : 0.859630
pz : 0.017765 p : 0.046809
px : 0.010270
py : 0.018774
dz2 : 0.000879 d : 0.005298
dxz : 0.000601
dyz : 0.001597
dx2y2 : 0.001116
dxy : 0.001105
f0 : 0.000014 f : 0.000080
f+1 : 0.000000
f-1 : 0.000007
f+2 : 0.000041
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000011
12 H s : 0.832564 s : 0.832564
pz : 0.016247 p : 0.044933
px : 0.014746
py : 0.013940
dz2 : 0.000601 d : 0.004495
dxz : 0.001012
dyz : 0.000546
dx2y2 : 0.001227
dxy : 0.001108
f0 : 0.000017 f : 0.000087
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000005
f-2 : 0.000028
f+3 : -0.000001
f-3 : 0.000035
13 H s : 0.847556 s : 0.847556
pz : 0.017503 p : 0.045801
px : 0.011059
py : 0.017239
dz2 : 0.000852 d : 0.004590
dxz : 0.000551
dyz : 0.001264
dx2y2 : 0.000900
dxy : 0.001023
f0 : 0.000014 f : 0.000087
f+1 : 0.000001
f-1 : 0.000008
f+2 : 0.000038
f-2 : 0.000010
f+3 : 0.000007
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.238822
1 C : 0.032230
2 C : 0.064671
3 C : 0.064685
4 C : 0.032258
5 C : 0.238783
6 H : -0.097304
7 H : -0.099890
8 H : -0.070746
9 H : -0.067784
10 H : -0.067805
11 H : -0.070758
12 H : -0.099874
13 H : -0.097286
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.576681 s : 2.576681
pz : 0.845151 p : 2.782332
px : 1.019555
py : 0.917626
dz2 : 0.024838 d : 0.363131
dxz : 0.080208
dyz : 0.039646
dx2y2 : 0.101926
dxy : 0.116513
f0 : 0.004414 f : 0.036738
f+1 : 0.004391
f-1 : 0.000854
f+2 : 0.005240
f-2 : 0.004924
f+3 : 0.008538
f-3 : 0.008376
g0 : 0.000236 g : 0.002295
g+1 : 0.000381
g-1 : 0.000097
g+2 : 0.000148
g-2 : 0.000195
g+3 : 0.000221
g-3 : 0.000347
g+4 : 0.000365
g-4 : 0.000305
1 C s : 2.565926 s : 2.565926
pz : 0.841043 p : 2.776496
px : 1.026306
py : 0.909146
dz2 : 0.045986 d : 0.568325
dxz : 0.134377
dyz : 0.066213
dx2y2 : 0.166173
dxy : 0.155576
f0 : 0.004828 f : 0.054102
f+1 : 0.008280
f-1 : 0.001429
f+2 : 0.007266
f-2 : 0.007433
f+3 : 0.014822
f-3 : 0.010044
g0 : 0.000352 g : 0.002921
g+1 : 0.000393
g-1 : 0.000106
g+2 : 0.000171
g-2 : 0.000282
g+3 : 0.000332
g-3 : 0.000384
g+4 : 0.000475
g-4 : 0.000427
2 C s : 2.559696 s : 2.559696
pz : 0.837861 p : 2.763508
px : 1.019456
py : 0.906191
dz2 : 0.045536 d : 0.554995
dxz : 0.128824
dyz : 0.068058
dx2y2 : 0.163126
dxy : 0.149451
f0 : 0.004818 f : 0.054234
f+1 : 0.008197
f-1 : 0.001499
f+2 : 0.007404
f-2 : 0.007410
f+3 : 0.014991
f-3 : 0.009915
g0 : 0.000351 g : 0.002896
g+1 : 0.000386
g-1 : 0.000108
g+2 : 0.000179
g-2 : 0.000259
g+3 : 0.000321
g-3 : 0.000393
g+4 : 0.000485
g-4 : 0.000415
3 C s : 2.559696 s : 2.559696
pz : 0.837844 p : 2.763474
px : 1.019464
py : 0.906166
dz2 : 0.045532 d : 0.555021
dxz : 0.128847
dyz : 0.068037
dx2y2 : 0.163131
dxy : 0.149474
f0 : 0.004817 f : 0.054228
f+1 : 0.008197
f-1 : 0.001497
f+2 : 0.007401
f-2 : 0.007409
f+3 : 0.014993
f-3 : 0.009913
g0 : 0.000351 g : 0.002896
g+1 : 0.000386
g-1 : 0.000108
g+2 : 0.000179
g-2 : 0.000258
g+3 : 0.000321
g-3 : 0.000392
g+4 : 0.000485
g-4 : 0.000415
4 C s : 2.565930 s : 2.565930
pz : 0.841047 p : 2.776490
px : 1.026288
py : 0.909155
dz2 : 0.045976 d : 0.568297
dxz : 0.134348
dyz : 0.066243
dx2y2 : 0.166195
dxy : 0.155535
f0 : 0.004827 f : 0.054104
f+1 : 0.008283
f-1 : 0.001427
f+2 : 0.007263
f-2 : 0.007438
f+3 : 0.014829
f-3 : 0.010038
g0 : 0.000352 g : 0.002921
g+1 : 0.000393
g-1 : 0.000106
g+2 : 0.000171
g-2 : 0.000282
g+3 : 0.000331
g-3 : 0.000384
g+4 : 0.000475
g-4 : 0.000426
5 C s : 2.576664 s : 2.576664
pz : 0.845134 p : 2.782327
px : 1.019586
py : 0.917607
dz2 : 0.024859 d : 0.363185
dxz : 0.080171
dyz : 0.039683
dx2y2 : 0.102027
dxy : 0.116444
f0 : 0.004411 f : 0.036744
f+1 : 0.004396
f-1 : 0.000854
f+2 : 0.005241
f-2 : 0.004924
f+3 : 0.008543
f-3 : 0.008375
g0 : 0.000236 g : 0.002296
g+1 : 0.000381
g-1 : 0.000097
g+2 : 0.000148
g-2 : 0.000195
g+3 : 0.000220
g-3 : 0.000347
g+4 : 0.000365
g-4 : 0.000305
6 H s : 0.791569 s : 0.791569
pz : 0.083721 p : 0.242302
px : 0.055727
py : 0.102853
dz2 : 0.012012 d : 0.061805
dxz : 0.007669
dyz : 0.015390
dx2y2 : 0.011919
dxy : 0.014816
f0 : 0.000118 f : 0.001628
f+1 : 0.000053
f-1 : 0.000412
f+2 : 0.000285
f-2 : 0.000313
f+3 : 0.000241
f-3 : 0.000207
7 H s : 0.793760 s : 0.793760
pz : 0.074098 p : 0.242755
px : 0.089653
py : 0.079005
dz2 : 0.008357 d : 0.061735
dxz : 0.013463
dyz : 0.007377
dx2y2 : 0.017842
dxy : 0.014696
f0 : 0.000116 f : 0.001640
f+1 : 0.000265
f-1 : 0.000106
f+2 : 0.000208
f-2 : 0.000274
f+3 : 0.000379
f-3 : 0.000292
8 H s : 0.774425 s : 0.774425
pz : 0.079028 p : 0.231632
px : 0.051959
py : 0.100646
dz2 : 0.011744 d : 0.063028
dxz : 0.007620
dyz : 0.016462
dx2y2 : 0.012331
dxy : 0.014871
f0 : 0.000124 f : 0.001662
f+1 : 0.000041
f-1 : 0.000412
f+2 : 0.000310
f-2 : 0.000319
f+3 : 0.000247
f-3 : 0.000209
9 H s : 0.770954 s : 0.770954
pz : 0.079919 p : 0.231783
px : 0.050471
py : 0.101393
dz2 : 0.011983 d : 0.063374
dxz : 0.007586
dyz : 0.016561
dx2y2 : 0.012300
dxy : 0.014944
f0 : 0.000127 f : 0.001674
f+1 : 0.000039
f-1 : 0.000423
f+2 : 0.000308
f-2 : 0.000319
f+3 : 0.000249
f-3 : 0.000209
10 H s : 0.770940 s : 0.770940
pz : 0.079923 p : 0.231809
px : 0.050484
py : 0.101402
dz2 : 0.011983 d : 0.063382
dxz : 0.007588
dyz : 0.016563
dx2y2 : 0.012302
dxy : 0.014945
f0 : 0.000127 f : 0.001674
f+1 : 0.000039
f-1 : 0.000423
f+2 : 0.000308
f-2 : 0.000319
f+3 : 0.000249
f-3 : 0.000209
11 H s : 0.774444 s : 0.774444
pz : 0.079030 p : 0.231628
px : 0.051945
py : 0.100653
dz2 : 0.011744 d : 0.063025
dxz : 0.007618
dyz : 0.016463
dx2y2 : 0.012327
dxy : 0.014872
f0 : 0.000124 f : 0.001661
f+1 : 0.000041
f-1 : 0.000412
f+2 : 0.000310
f-2 : 0.000319
f+3 : 0.000247
f-3 : 0.000209
12 H s : 0.793755 s : 0.793755
pz : 0.074076 p : 0.242747
px : 0.089701
py : 0.078970
dz2 : 0.008349 d : 0.061733
dxz : 0.013474
dyz : 0.007364
dx2y2 : 0.017844
dxy : 0.014702
f0 : 0.000117 f : 0.001640
f+1 : 0.000265
f-1 : 0.000105
f+2 : 0.000208
f-2 : 0.000274
f+3 : 0.000379
f-3 : 0.000292
13 H s : 0.791547 s : 0.791547
pz : 0.083722 p : 0.242305
px : 0.055720
py : 0.102862
dz2 : 0.012012 d : 0.061806
dxz : 0.007668
dyz : 0.015393
dx2y2 : 0.011915
dxy : 0.014818
f0 : 0.000118 f : 0.001628
f+1 : 0.000053
f-1 : 0.000412
f+2 : 0.000285
f-2 : 0.000313
f+3 : 0.000241
f-3 : 0.000207
*****************************
* 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 6.2580 6.0000 -0.2580 3.8892 3.8892 -0.0000
1 C 6.0429 6.0000 -0.0429 3.8373 3.8373 -0.0000
2 C 6.0874 6.0000 -0.0874 3.8687 3.8687 0.0000
3 C 6.0872 6.0000 -0.0872 3.8686 3.8686 -0.0000
4 C 6.0429 6.0000 -0.0429 3.8373 3.8373 -0.0000
5 C 6.2580 6.0000 -0.2580 3.8893 3.8893 0.0000
6 H 0.8980 1.0000 0.1020 1.0389 1.0389 -0.0000
7 H 0.8821 1.0000 0.1179 1.0290 1.0290 -0.0000
8 H 0.9118 1.0000 0.0882 1.0310 1.0310 -0.0000
9 H 0.9199 1.0000 0.0801 1.0392 1.0392 0.0000
10 H 0.9199 1.0000 0.0801 1.0392 1.0392 -0.0000
11 H 0.9118 1.0000 0.0882 1.0310 1.0310 0.0000
12 H 0.8821 1.0000 0.1179 1.0290 1.0290 -0.0000
13 H 0.8980 1.0000 0.1020 1.0389 1.0389 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.6845 B( 0-C , 6-H ) : 1.0131 B( 0-C , 7-H ) : 1.0028
B( 1-C , 2-C ) : 1.1037 B( 1-C , 8-H ) : 1.0181 B( 2-C , 3-C ) : 1.5816
B( 2-C , 9-H ) : 1.0217 B( 3-C , 4-C ) : 1.1036 B( 3-C , 10-H ) : 1.0217
B( 4-C , 5-C ) : 1.6846 B( 4-C , 11-H ) : 1.0180 B( 5-C , 12-H ) : 1.0028
B( 5-C , 13-H ) : 1.0131
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 20 sec
Total time .... 20.890 sec
Sum of individual times .... 19.372 sec ( 92.7%)
SCF preparation .... 0.682 sec ( 3.3%)
Fock matrix formation .... 16.443 sec ( 78.7%)
Startup .... 0.042 sec ( 0.3% of F)
Split-RI-J .... 10.466 sec ( 63.7% of F)
XC integration .... 7.130 sec ( 43.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.616 sec ( 8.6% of XC)
Density eval. .... 2.218 sec ( 31.1% of XC)
XC-Functional eval. .... 0.070 sec ( 1.0% of XC)
XC-Potential eval. .... 3.595 sec ( 50.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.173 sec ( 0.8%)
Total Energy calculation .... 0.064 sec ( 0.3%)
Population analysis .... 0.110 sec ( 0.5%)
Orbital Transformation .... 0.244 sec ( 1.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.965 sec ( 4.6%)
SOSCF solution .... 0.690 sec ( 3.3%)
Finished LeanSCF after 20.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 59.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 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 ... ( 0.0001, -0.0001, -0.3871)
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 ( 8.3 sec)
DFT XC-terms ... done ( 16.2 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 ( 0.5 sec)
Calculating the xc-kernel ... done ( 0.1 sec)
Building VXC[dS/dB_ij] ... done ( 3.3 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 29.0 sec)
Property integrals calculated in 29.0 sec
Maximum memory used throughout the entire PROPINT-calculation: 123.2 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -233.543110985036
------------------------- --------------------
************************************************************
* 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 ... 0.000089 -0.000121 -0.387088
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 = 1.3720e-01 ( 0.7 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.3285e-03 ( 0.9 sec 0/ 3 done)
ITERATION 2: ||err||_max = 1.8610e-05 ( 0.8 sec 3/ 3 done)
CP-SCF equations solved in 2.4 sec
Response densities calculated in 0.1 sec
Maximum memory used throughout the entire SCFRESP-calculation: 75.0 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 ... 0.000089 -0.000121 -0.387088
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 : -233.5431109850360087 Eh
Basis : AO
X Y Z
Electronic contribution: 0.000494720 -0.000960718 0.000672379
Nuclear contribution : -0.000676416 0.000921388 -0.000644353
-----------------------------------------
Total Dipole Moment : -0.000181696 -0.000039331 0.000028027
-----------------------------------------
Magnitude (a.u.) : 0.000188005
Magnitude (Debye) : 0.000477870
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.875768 0.043910 0.041813
Rotational constants in MHz : 26254.863441 1316.374549 1253.524926
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000186 0.000028 0.000002
x,y,z [Debye]: 0.000473 0.000071 0.000005
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) :
269.433 -4.138 0.880
-3.623 248.780 -11.411
1.883 -11.667 239.940
Paramagnetic contribution to the shielding tensor (ppm):
-221.438 -25.295 21.483
-28.103 -217.364 96.034
22.239 96.244 -147.563
Total shielding tensor (ppm):
47.995 -29.433 22.364
-31.726 31.416 84.623
24.122 84.578 92.377
Diagonalized sT*s matrix:
sDSO 255.606 270.566 231.980 iso= 252.718
sPSO -299.087 -207.140 -80.139 iso= -195.455
--------------- --------------- ---------------
Total -43.480 63.427 151.842 iso= 57.263
Orientation:
X 0.3176943 0.9480687 0.0153667
Y 0.7747143 -0.2688799 0.5722948
Z -0.5467066 0.1699100 0.8199040
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.269 1.076 -1.923
0.741 248.144 -10.206
-1.097 -9.003 242.365
Paramagnetic contribution to the shielding tensor (ppm):
-234.202 -16.090 14.237
-12.246 -249.657 110.475
10.888 109.342 -170.708
Total shielding tensor (ppm):
36.067 -15.014 12.314
-11.505 -1.513 100.269
9.791 100.339 71.656
Diagonalized sT*s matrix:
sDSO 269.846 255.702 235.229 iso= 253.592
sPSO -231.531 -329.667 -93.370 iso= -218.189
--------------- --------------- ---------------
Total 38.315 -73.965 141.859 iso= 35.403
Orientation:
X 0.9954705 0.0940697 0.0137597
Y -0.0849832 0.8155964 0.5723464
Z 0.0426181 -0.5709233 0.8198965
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.897 1.404 -1.566
1.956 250.948 -4.224
-1.865 -5.112 246.569
Paramagnetic contribution to the shielding tensor (ppm):
-235.531 -15.023 12.712
-12.573 -239.923 86.898
10.931 87.854 -175.216
Total shielding tensor (ppm):
35.367 -13.620 11.147
-10.617 11.025 82.675
9.065 82.742 71.354
Diagonalized sT*s matrix:
sDSO 270.755 254.045 243.615 iso= 256.138
sPSO -234.568 -301.731 -114.369 iso= -216.890
--------------- --------------- ---------------
Total 36.186 -47.686 129.246 iso= 39.249
Orientation:
X 0.9994790 0.0288594 0.0144511
Y -0.0319351 0.8194375 0.5722782
Z 0.0046738 -0.5724416 0.8199322
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.906 1.502 -1.427
1.924 249.654 -6.085
-1.864 -5.113 246.557
Paramagnetic contribution to the shielding tensor (ppm):
-235.579 -15.119 12.569
-12.533 -238.655 88.745
10.922 87.843 -175.241
Total shielding tensor (ppm):
35.327 -13.617 11.142
-10.609 10.999 82.660
9.057 82.730 71.317
Diagonalized sT*s matrix:
sDSO 270.758 254.048 242.311 iso= 255.706
sPSO -234.601 -301.762 -113.112 iso= -216.492
--------------- --------------- ---------------
Total 36.157 -47.714 129.199 iso= 39.214
Orientation:
X 0.9994667 0.0292923 0.0144336
Y -0.0322800 0.8194139 0.5722926
Z 0.0049367 -0.5724533 0.8199225
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.276 1.617 -1.135
0.775 249.791 -7.841
-1.093 -9.008 242.363
Paramagnetic contribution to the shielding tensor (ppm):
-234.239 -16.662 13.474
-12.310 -251.249 108.090
10.907 109.325 -170.665
Total shielding tensor (ppm):
36.038 -15.045 12.339
-11.535 -1.458 100.250
9.814 100.317 71.699
Diagonalized sT*s matrix:
sDSO 269.840 255.702 236.889 iso= 254.144
sPSO -231.541 -329.609 -95.002 iso= -218.717
--------------- --------------- ---------------
Total 38.298 -73.907 141.887 iso= 35.426
Orientation:
X 0.9954375 0.0944166 0.0137740
Y -0.0852766 0.8155798 0.5723264
Z 0.0428033 -0.5708898 0.8199102
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.460 -2.865 2.711
-3.636 248.443 -11.910
1.887 -11.674 239.935
Paramagnetic contribution to the shielding tensor (ppm):
-221.539 -26.589 19.656
-28.119 -216.974 96.508
22.256 96.216 -147.532
Total shielding tensor (ppm):
47.921 -29.453 22.367
-31.755 31.469 84.597
24.143 84.542 92.404
Diagonalized sT*s matrix:
sDSO 255.612 270.563 231.663 iso= 252.613
sPSO -299.054 -207.176 -79.815 iso= -195.348
--------------- --------------- ---------------
Total -43.442 63.387 151.848 iso= 57.265
Orientation:
X 0.3179145 0.9479956 0.0153242
Y 0.7746676 -0.2690390 0.5722832
Z -0.5466447 0.1700659 0.8199129
--------------
Nucleus 6H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.214 -4.286 1.960
-3.701 33.556 -7.311
2.436 -7.957 27.129
Paramagnetic contribution to the shielding tensor (ppm):
-1.539 2.035 -0.446
3.763 -9.322 8.062
-2.510 8.747 -2.375
Total shielding tensor (ppm):
28.675 -2.251 1.515
0.061 24.233 0.752
-0.075 0.790 24.754
Diagonalized sT*s matrix:
sDSO 35.705 22.061 33.134 iso= 30.300
sPSO -12.343 3.246 -4.140 iso= -4.412
--------------- --------------- ---------------
Total 23.362 25.307 28.994 iso= 25.887
Orientation:
X 0.2650870 -0.0124695 -0.9641439
Y 0.7867816 -0.5752437 0.2237618
Z -0.5574079 -0.8178870 -0.1426789
--------------
Nucleus 7H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.530 5.004 -5.082
5.495 24.342 -8.271
-4.250 -7.844 19.108
Paramagnetic contribution to the shielding tensor (ppm):
-9.094 -5.513 5.378
-7.334 0.305 8.620
5.481 8.170 5.745
Total shielding tensor (ppm):
28.436 -0.509 0.296
-1.839 24.647 0.349
1.231 0.327 24.853
Diagonalized sT*s matrix:
sDSO 34.580 13.241 33.158 iso= 26.993
sPSO -10.619 11.861 -4.285 iso= -1.015
--------------- --------------- ---------------
Total 23.961 25.102 28.873 iso= 25.979
Orientation:
X 0.2836842 0.0138867 -0.9588172
Y 0.7839161 0.5725085 0.2402281
Z -0.5522670 0.8197812 -0.1515257
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.595 -1.007 0.252
-1.102 35.432 -7.564
0.721 -6.375 31.535
Paramagnetic contribution to the shielding tensor (ppm):
-1.405 0.942 -0.286
0.955 -12.835 8.315
-0.715 7.120 -8.392
Total shielding tensor (ppm):
28.190 -0.065 -0.034
-0.147 22.598 0.750
0.007 0.745 23.143
Diagonalized sT*s matrix:
sDSO 40.669 26.263 29.630 iso= 32.187
sPSO -18.596 -2.599 -1.437 iso= -7.544
--------------- --------------- ---------------
Total 22.074 23.665 28.192 iso= 24.644
Orientation:
X 0.0120728 0.0157522 -0.9998030
Y 0.8196519 0.5725495 0.0189181
Z -0.5727347 0.8197188 0.0059991
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.148 -1.264 0.803
-1.280 38.724 -1.546
0.954 -2.522 36.120
Paramagnetic contribution to the shielding tensor (ppm):
-2.375 1.223 -0.854
1.689 -16.202 2.649
-1.313 3.633 -12.780
Total shielding tensor (ppm):
28.773 -0.041 -0.052
0.408 22.523 1.103
-0.359 1.111 23.340
Diagonalized sT*s matrix:
sDSO 39.872 35.064 31.057 iso= 35.331
sPSO -18.131 -10.954 -2.273 iso= -10.452
--------------- --------------- ---------------
Total 21.741 24.110 28.784 iso= 24.878
Orientation:
X -0.0326986 0.0135518 -0.9993734
Y 0.8194037 0.5729005 -0.0190415
Z -0.5722835 0.8195129 0.0298374
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.160 -1.136 0.984
-1.312 37.356 -3.506
0.954 -2.515 36.129
Paramagnetic contribution to the shielding tensor (ppm):
-2.386 1.097 -1.038
1.723 -14.833 4.610
-1.315 3.626 -12.789
Total shielding tensor (ppm):
28.773 -0.039 -0.055
0.411 22.523 1.104
-0.361 1.111 23.340
Diagonalized sT*s matrix:
sDSO 39.874 33.706 31.064 iso= 34.881
sPSO -18.134 -9.595 -2.280 iso= -10.003
--------------- --------------- ---------------
Total 21.740 24.111 28.785 iso= 24.879
Orientation:
X -0.0331804 0.0137356 -0.9993550
Y 0.8192930 0.5730493 -0.0193258
Z -0.5724142 0.8194058 0.0302675
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.599 -0.620 0.798
-1.059 37.085 -5.200
0.719 -6.384 31.525
Paramagnetic contribution to the shielding tensor (ppm):
-1.409 0.556 -0.830
0.910 -14.485 5.948
-0.710 7.127 -8.381
Total shielding tensor (ppm):
28.190 -0.064 -0.032
-0.149 22.600 0.748
0.008 0.743 23.145
Diagonalized sT*s matrix:
sDSO 40.671 27.915 29.623 iso= 32.736
sPSO -18.594 -4.250 -1.431 iso= -8.091
--------------- --------------- ---------------
Total 22.077 23.665 28.192 iso= 24.645
Orientation:
X 0.0122738 0.0155124 -0.9998043
Y 0.8198500 0.5722649 0.0189436
Z -0.5724468 0.8199221 0.0056939
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.567 6.104 -3.501
5.506 24.942 -7.398
-4.248 -7.840 19.102
Paramagnetic contribution to the shielding tensor (ppm):
-9.136 -6.616 3.797
-7.345 -0.291 7.745
5.479 8.164 5.753
Total shielding tensor (ppm):
28.431 -0.512 0.296
-1.839 24.651 0.347
1.231 0.324 24.855
Diagonalized sT*s matrix:
sDSO 34.582 13.873 33.156 iso= 27.204
sPSO -10.618 11.230 -4.286 iso= -1.225
--------------- --------------- ---------------
Total 23.964 25.103 28.870 iso= 25.979
Orientation:
X 0.2844653 0.0141626 -0.9585817
Y 0.7837320 0.5724214 0.2410348
Z -0.5521264 0.8198373 -0.1517344
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.231 -3.452 3.145
-3.718 32.661 -8.602
2.433 -7.954 27.138
Paramagnetic contribution to the shielding tensor (ppm):
-1.560 1.200 -1.632
3.777 -8.424 9.353
-2.506 8.742 -2.382
Total shielding tensor (ppm):
28.671 -2.252 1.513
0.059 24.237 0.750
-0.073 0.788 24.756
Diagonalized sT*s matrix:
sDSO 35.710 21.182 33.138 iso= 30.010
sPSO -12.345 4.125 -4.147 iso= -4.122
--------------- --------------- ---------------
Total 23.365 25.307 28.991 iso= 25.888
Orientation:
X 0.2655397 -0.0127461 -0.9640157
Y 0.7866426 -0.5752291 0.2242876
Z -0.5573887 -0.8178930 -0.1427195
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 57.263 141.869
1 C 35.403 159.684
2 C 39.249 134.996
3 C 39.214 134.978
4 C 35.426 159.691
5 C 57.265 141.876
6 H 25.887 4.660
7 H 25.979 4.341
8 H 24.644 5.323
9 H 24.878 5.858
10 H 24.879 5.859
11 H 24.645 5.321
12 H 25.979 4.337
13 H 25.888 4.655
NMR shielding tensor and spin rotation calculation done in 1.1 sec
Maximum memory used throughout the entire PROP-calculation: 57.8 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 ... 59.764 sec (= 0.996 min)
Startup calculation ... 2.198 sec (= 0.037 min) 3.7 %
SCF iterations ... 22.656 sec (= 0.378 min) 37.9 %
Property integrals ... 29.756 sec (= 0.496 min) 49.8 %
SCF Response ... 3.300 sec (= 0.055 min) 5.5 %
Property calculations ... 1.855 sec (= 0.031 min) 3.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 421 msec
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