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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 11:19:36 2026
* Host name: algochem-pc1
* Process ID: 10312
* Working dir.: /home/kilian/NMRProject/Butadien/Butadien
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 50
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 33
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3253 0.792447
2. B(C 2,C 1) 1.4574 0.487695
3. B(C 3,C 2) 1.3245 0.794640
4. B(H 4,C 0) 1.0832 0.369263
5. B(H 5,C 0) 1.0839 0.368291
6. B(H 6,C 1) 1.0751 0.380375
7. B(H 7,C 2) 1.0965 0.351602
8. B(H 8,C 3) 1.0886 0.361925
9. B(H 9,C 3) 1.0792 0.374655
10. A(C 1,C 0,H 5) 119.6679 0.369406
11. A(C 1,C 0,H 4) 123.5920 0.369573
12. A(H 4,C 0,H 5) 116.7401 0.293027
13. A(C 0,C 1,C 2) 120.1677 0.434486
14. A(C 0,C 1,H 6) 120.3850 0.371463
15. A(C 2,C 1,H 6) 119.4473 0.342072
16. A(C 1,C 2,C 3) 123.3483 0.434702
17. A(C 3,C 2,H 7) 117.2168 0.366652
18. A(C 1,C 2,H 7) 119.4348 0.337606
19. A(H 8,C 3,H 9) 119.9992 0.292891
20. A(C 2,C 3,H 9) 117.1477 0.370672
21. A(C 2,C 3,H 8) 122.8531 0.368476
22. D(C 2,C 1,C 0,H 5) -0.0005 0.045286
23. D(H 6,C 1,C 0,H 4) -0.0013 0.045286
24. D(C 2,C 1,C 0,H 4) 179.9996 0.045286
25. D(H 6,C 1,C 0,H 5) 179.9987 0.045286
26. D(C 3,C 2,C 1,H 6) 0.0012 0.016195
27. D(H 7,C 2,C 1,C 0) -0.0011 0.016195
28. D(C 3,C 2,C 1,C 0) -179.9996 0.016195
29. D(H 7,C 2,C 1,H 6) 179.9997 0.016195
30. D(H 9,C 3,C 2,H 7) -179.9976 0.045564
31. D(H 9,C 3,C 2,C 1) 0.0009 0.045564
32. D(H 8,C 3,C 2,H 7) 0.0014 0.045564
33. D(H 8,C 3,C 2,C 1) 179.9999 0.045564
-----------------------------------------------------------------
Number of atoms .... 10
Number of degrees of freedom .... 33
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.794478 -0.219030 -0.060279
C 0.627177 0.321332 0.258823
C -0.612135 -0.273991 -0.224723
C -1.811633 0.213098 0.055213
H 2.747819 0.176753 0.267948
H 1.822874 -1.105941 -0.682672
H 0.585574 1.201013 0.875466
H -0.569466 -1.171187 -0.853637
H -2.732361 -0.238229 -0.310391
H -1.852327 1.096181 0.674254
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.391072 -0.413907 -0.113911
1 C 6.0000 0 12.011 1.185193 0.607229 0.489105
2 C 6.0000 0 12.011 -1.156768 -0.517768 -0.424665
3 C 6.0000 0 12.011 -3.423490 0.402697 0.104337
4 H 1.0000 0 1.008 5.192625 0.334015 0.506348
5 H 1.0000 0 1.008 3.444733 -2.089926 -1.290063
6 H 1.0000 0 1.008 1.106574 2.269586 1.654391
7 H 1.0000 0 1.008 -1.076135 -2.213223 -1.613140
8 H 1.0000 0 1.008 -5.163414 -0.450188 -0.586554
9 H 1.0000 0 1.008 -3.500391 2.071482 1.274155
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.325295741353 0.00000000 0.00000000
C 2 1 0 1.457436256510 120.16772756 0.00000000
C 3 2 1 1.324543434554 123.34833449 180.00037855
H 1 2 3 1.083160287722 123.59204944 179.99955558
H 1 2 3 1.083877530529 119.66789972 0.00000000
H 2 1 3 1.075089791980 120.38501106 179.99918787
H 3 2 1 1.096500855163 119.43484342 0.00000000
H 4 3 2 1.088624083754 122.85314991 179.99993535
H 4 3 2 1.079214226280 117.14765746 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.504445997610 0.00000000 0.00000000
C 2 1 0 2.754155382451 120.16772756 0.00000000
C 3 2 1 2.503024343791 123.34833449 180.00037855
H 1 2 3 2.046876302935 123.59204944 179.99955558
H 1 2 3 2.048231695411 119.66789972 0.00000000
H 2 1 3 2.031625276216 120.38501106 179.99918787
H 3 2 1 2.072086321868 119.43484342 0.00000000
H 4 3 2 2.057201381086 122.85314991 179.99993535
H 4 3 2 2.039419327502 117.14765746 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
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 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
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 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 887
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2532
la=0 lb=0: 295 shell pairs
la=1 lb=0: 330 shell pairs
la=1 lb=1: 102 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.40
MB left = 4091.60
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 104.611279433896 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.627e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.004 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
Total number of grid points ... 43770
Total number of batches ... 690
Average number of points per batch ... 63
Average number of grid points per atom ... 4377
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.0 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 .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 262
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 30
Basis Dimension Dim .... 86
Nuclear Repulsion ENuc .... 104.6112794339 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 ( 0.0 sec)
Making the grid ... done ( 0.0 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 29.998673151
EX = -22.171582296
EC = -0.947695443
EX+EC = -23.119277738
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 ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 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 -155.5491833871577967 0.00e+00 1.27e-02 6.03e-02 1.24e-01 0.700 0.0
2 -155.5990249295939236 -4.98e-02 9.59e-03 3.75e-02 6.47e-02 0.700 0.0
***Turning on AO-DIIS***
3 -155.6186217459353713 -1.96e-02 3.78e-03 1.06e-02 2.30e-02 0.700 0.0
4 -155.6296603441869877 -1.10e-02 5.80e-03 1.70e-02 9.98e-03 0.000 0.0
5 -155.6536673598652385 -2.40e-02 1.32e-03 4.25e-03 4.82e-03 0.000 0.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -155.6538229563948050 -1.56e-04 5.17e-04 1.53e-03 1.28e-03 0.0
*** Restarting incremental Fock matrix formation ***
7 -155.6538345219039741 -1.16e-05 3.00e-04 9.90e-04 3.44e-04 0.0
8 -155.6538313212881519 3.20e-06 1.54e-04 7.02e-04 7.70e-04 0.0
9 -155.6538357897655089 -4.47e-06 6.24e-05 1.71e-04 4.83e-05 0.0
10 -155.6538357653250557 2.44e-08 2.74e-05 1.10e-04 6.60e-05 0.0
11 -155.6538358396694832 -7.43e-08 1.64e-05 7.66e-05 2.21e-05 0.0
12 -155.6538358237838509 1.59e-08 1.15e-05 5.83e-05 5.33e-05 0.0
13 -155.6538358425072772 -1.87e-08 1.01e-06 4.81e-06 8.22e-07 0.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65383584316649 Eh -4235.55620 eV
Components:
Nuclear Repulsion : 104.61127943389621 Eh 2846.61763 eV
Electronic Energy : -260.26511527706270 Eh -7082.17384 eV
One Electron Energy: -414.97162735650829 Eh -11291.95205 eV
Two Electron Energy: 154.70651207944559 Eh 4209.77821 eV
Virial components:
Potential Energy : -309.71695942604663 Eh -8427.82693 eV
Kinetic Energy : 154.06312358288014 Eh 4192.27072 eV
Virial Ratio : 2.01032506821420
DFT components:
N(Alpha) : 14.999992221837 electrons
N(Beta) : 14.999992221837 electrons
N(Total) : 29.999984443674 electrons
E(X) : -22.686101569624 Eh
E(C) : -0.962504603318 Eh
E(XC) : -23.648606172942 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.8723e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8088e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0057e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2804e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2230e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.5502e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900159 -269.3970
1 2.0000 -9.899243 -269.3721
2 2.0000 -9.892187 -269.1801
3 2.0000 -9.890384 -269.1310
4 2.0000 -0.728263 -19.8171
5 2.0000 -0.658951 -17.9310
6 2.0000 -0.533365 -14.5136
7 2.0000 -0.494774 -13.4635
8 2.0000 -0.417141 -11.3510
9 2.0000 -0.414593 -11.2817
10 2.0000 -0.346106 -9.4180
11 2.0000 -0.333464 -9.0740
12 2.0000 -0.305213 -8.3053
13 2.0000 -0.294856 -8.0235
14 2.0000 -0.211186 -5.7467
15 0.0000 -0.056790 -1.5453
16 0.0000 0.034672 0.9435
17 0.0000 0.056476 1.5368
18 0.0000 0.068685 1.8690
19 0.0000 0.075565 2.0562
20 0.0000 0.125939 3.4270
21 0.0000 0.137079 3.7301
22 0.0000 0.137718 3.7475
23 0.0000 0.262559 7.1446
24 0.0000 0.283791 7.7224
25 0.0000 0.331858 9.0303
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.031661
1 C : 0.003983
2 C : -0.026725
3 C : -0.029165
4 H : 0.025422
5 H : 0.020649
6 H : -0.006250
7 H : -0.000280
8 H : 0.028973
9 H : 0.015054
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.116201 s : 3.116201
pz : 0.976644 p : 2.891207
px : 0.955588
py : 0.958975
dz2 : 0.001864 d : 0.024253
dxz : 0.005225
dyz : 0.002893
dx2y2 : 0.007962
dxy : 0.006309
1 C s : 3.134573 s : 3.134573
pz : 0.946562 p : 2.827305
px : 0.956142
py : 0.924601
dz2 : 0.002984 d : 0.034139
dxz : 0.008270
dyz : 0.003972
dx2y2 : 0.009907
dxy : 0.009006
2 C s : 3.146353 s : 3.146353
pz : 0.952237 p : 2.845959
px : 0.956057
py : 0.937666
dz2 : 0.002916 d : 0.034413
dxz : 0.008554
dyz : 0.003804
dx2y2 : 0.009958
dxy : 0.009180
3 C s : 3.113304 s : 3.113304
pz : 0.977627 p : 2.891579
px : 0.957656
py : 0.956296
dz2 : 0.001718 d : 0.024282
dxz : 0.005465
dyz : 0.002822
dx2y2 : 0.007667
dxy : 0.006610
4 H s : 0.950468 s : 0.950468
pz : 0.005924 p : 0.024110
px : 0.012059
py : 0.006127
5 H s : 0.955103 s : 0.955103
pz : 0.008202 p : 0.024248
px : 0.004749
py : 0.011297
6 H s : 0.982515 s : 0.982515
pz : 0.008207 p : 0.023734
px : 0.003979
py : 0.011548
7 H s : 0.977517 s : 0.977517
pz : 0.007832 p : 0.022763
px : 0.003846
py : 0.011085
8 H s : 0.947199 s : 0.947199
pz : 0.006047 p : 0.023828
px : 0.011446
py : 0.006335
9 H s : 0.960387 s : 0.960387
pz : 0.008319 p : 0.024559
px : 0.004857
py : 0.011383
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.045483
1 C : -0.028067
2 C : -0.032162
3 C : -0.052317
4 H : 0.024516
5 H : 0.023552
6 H : 0.028758
7 H : 0.031451
8 H : 0.027838
9 H : 0.021913
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.883028 s : 2.883028
pz : 1.000221 p : 3.094274
px : 1.065151
py : 1.028902
dz2 : 0.005363 d : 0.068181
dxz : 0.013063
dyz : 0.008382
dx2y2 : 0.023424
dxy : 0.017949
1 C s : 2.866310 s : 2.866310
pz : 0.982547 p : 3.069587
px : 1.067087
py : 1.019954
dz2 : 0.007483 d : 0.092170
dxz : 0.020682
dyz : 0.010454
dx2y2 : 0.027833
dxy : 0.025718
2 C s : 2.871595 s : 2.871595
pz : 0.981174 p : 3.068402
px : 1.070262
py : 1.016966
dz2 : 0.007429 d : 0.092165
dxz : 0.020978
dyz : 0.009896
dx2y2 : 0.028346
dxy : 0.025516
3 C s : 2.883402 s : 2.883402
pz : 1.003152 p : 3.100960
px : 1.068488
py : 1.029320
dz2 : 0.005044 d : 0.067956
dxz : 0.013540
dyz : 0.008176
dx2y2 : 0.022567
dxy : 0.018629
4 H s : 0.905536 s : 0.905536
pz : 0.017523 p : 0.069947
px : 0.034730
py : 0.017695
5 H s : 0.906467 s : 0.906467
pz : 0.024632 p : 0.069981
px : 0.011589
py : 0.033760
6 H s : 0.901716 s : 0.901716
pz : 0.023848 p : 0.069526
px : 0.012020
py : 0.033658
7 H s : 0.902729 s : 0.902729
pz : 0.022628 p : 0.065819
px : 0.010912
py : 0.032279
8 H s : 0.903042 s : 0.903042
pz : 0.017927 p : 0.069120
px : 0.032605
py : 0.018588
9 H s : 0.906926 s : 0.906926
pz : 0.025038 p : 0.071161
px : 0.012030
py : 0.034093
*****************************
* 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 6.0317 6.0000 -0.0317 3.9310 3.9310 0.0000
1 C 5.9960 6.0000 0.0040 4.0116 4.0116 0.0000
2 C 6.0267 6.0000 -0.0267 4.0370 4.0370 0.0000
3 C 6.0292 6.0000 -0.0292 3.9277 3.9277 0.0000
4 H 0.9746 1.0000 0.0254 0.9735 0.9735 0.0000
5 H 0.9794 1.0000 0.0206 0.9838 0.9838 -0.0000
6 H 1.0062 1.0000 -0.0062 0.9875 0.9875 -0.0000
7 H 1.0003 1.0000 -0.0003 0.9860 0.9860 0.0000
8 H 0.9710 1.0000 0.0290 0.9727 0.9727 -0.0000
9 H 0.9849 1.0000 0.0151 0.9842 0.9842 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.9008 B( 0-C , 3-C ) : 0.1413 B( 0-C , 4-H ) : 0.9466
B( 0-C , 5-H ) : 0.9479 B( 1-C , 2-C ) : 1.1155 B( 1-C , 6-H ) : 0.9651
B( 2-C , 3-C ) : 1.9111 B( 2-C , 7-H ) : 0.9612 B( 3-C , 8-H ) : 0.9445
B( 3-C , 9-H ) : 0.9435
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.948 sec
Sum of individual times .... 0.897 sec ( 94.6%)
SCF preparation .... 0.405 sec ( 42.7%)
Fock matrix formation .... 0.409 sec ( 43.2%)
Startup .... 0.002 sec ( 0.4% of F)
Split-RI-J .... 0.093 sec ( 22.6% of F)
XC integration .... 0.309 sec ( 75.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.070 sec ( 22.5% of XC)
Density eval. .... 0.029 sec ( 9.3% of XC)
XC-Functional eval. .... 0.019 sec ( 6.1% of XC)
XC-Potential eval. .... 0.039 sec ( 12.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.011 sec ( 1.1%)
Total Energy calculation .... 0.007 sec ( 0.7%)
Population analysis .... 0.006 sec ( 0.6%)
Orbital Transformation .... 0.006 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.028 sec ( 2.9%)
SOSCF solution .... 0.026 sec ( 2.7%)
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 5.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.005804290
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.659640133591
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000266353 -0.000033922 -0.000009940
2 C : 0.000097744 0.000033488 0.000028667
3 C : -0.000095109 -0.000029936 -0.000026029
4 C : -0.000269632 0.000029996 0.000007006
5 H : 0.000057969 0.000001137 0.000003829
6 H : 0.000059379 -0.000011363 -0.000004890
7 H : 0.000032561 0.000016912 0.000013599
8 H : -0.000031841 -0.000014387 -0.000011785
9 H : -0.000058004 -0.000001891 -0.000004362
10 H : -0.000059419 0.000009966 0.000003905
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0004300446
RMS gradient ... 0.0000785150
MAX gradient ... 0.0002696319
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.020419640 0.005877634 0.003070986
2 C : 0.018332433 0.013695755 0.010589929
3 C : -0.014057960 0.004191152 0.002212914
4 C : 0.016410873 -0.005364321 -0.002920435
5 H : -0.010161966 -0.005387741 -0.004323270
6 H : -0.002075574 0.010614092 0.007356421
7 H : 0.004197407 -0.016293332 -0.011246909
8 H : -0.007348137 0.004564252 0.002834427
9 H : 0.006959517 0.001813374 0.001641234
10 H : 0.008163047 -0.013710866 -0.009215297
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000249821 0.0000413177 -0.0000257535
Norm of the Cartesian gradient ... 0.0532158167
RMS gradient ... 0.0097158344
MAX gradient ... 0.0204196400
-------
TIMINGS
-------
Total SCF gradient time .... 0.207 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 5.4%)
RI-J Coulomb gradient .... 0.076 sec ( 37.0%)
XC gradient .... 0.089 sec ( 43.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 26.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 10
Number of internal coordinates .... 33
Current Energy .... -155.659640134 Eh
Current gradient norm .... 0.053215817 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Evaluating the initial hessian .... (Almloef) done
Projecting the Hessian .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.992282139
Lowest eigenvalues of augmented Hessian:
-0.007642681 0.016194600 0.030572976 0.030877521 0.045286471
Length of the computed step .... 0.124965095
The final length of the internal step .... 0.124965095
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0217536308
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0431700645 RMS(Int)= 1.0939776833
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0113799691 0.0001000000 NO
MAX gradient 0.0371233464 0.0003000000 NO
RMS step 0.0217536308 0.0020000000 NO
MAX step 0.0514018827 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0272 Max(Angles) 1.89
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3253 -0.034762 0.0230 1.3483
2. B(C 2,C 1) 1.4574 -0.003328 0.0036 1.4610
3. B(C 3,C 2) 1.3245 -0.037123 0.0245 1.3490
4. B(H 4,C 0) 1.0832 -0.012222 0.0172 1.1003
5. B(H 5,C 0) 1.0839 -0.012965 0.0182 1.1021
6. B(H 6,C 1) 1.0751 -0.019945 0.0272 1.1023
7. B(H 7,C 2) 1.0965 -0.005646 0.0083 1.1048
8. B(H 8,C 3) 1.0886 -0.007188 0.0103 1.0989
9. B(H 9,C 3) 1.0792 -0.016814 0.0233 1.1025
10. A(C 1,C 0,H 5) 119.67 -0.003231 0.49 120.16
11. A(C 1,C 0,H 4) 123.59 0.002904 -0.44 123.15
12. A(H 4,C 0,H 5) 116.74 0.000327 -0.06 116.68
13. A(C 0,C 1,C 2) 120.17 -0.013629 1.89 122.06
14. A(C 0,C 1,H 6) 120.39 0.003330 -0.36 120.03
15. A(C 2,C 1,H 6) 119.45 0.010299 -1.53 117.92
16. A(C 1,C 2,C 3) 123.35 -0.004666 0.67 124.02
17. A(C 3,C 2,H 7) 117.22 -0.005064 0.86 118.07
18. A(C 1,C 2,H 7) 119.43 0.009729 -1.53 117.91
19. A(H 8,C 3,H 9) 120.00 0.006261 -1.10 118.90
20. A(C 2,C 3,H 9) 117.15 -0.009118 1.46 118.60
21. A(C 2,C 3,H 8) 122.85 0.002857 -0.36 122.49
22. D(C 2,C 1,C 0,H 5) -0.00 0.000002 -0.00 -0.00
23. D(H 6,C 1,C 0,H 4) -0.00 -0.000000 0.00 -0.00
24. D(C 2,C 1,C 0,H 4) 180.00 -0.000000 0.00 180.00
25. D(H 6,C 1,C 0,H 5) 180.00 0.000002 -0.00 180.00
26. D(C 3,C 2,C 1,H 6) 0.00 0.000000 -0.00 0.00
27. D(H 7,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00
28. D(C 3,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00
29. D(H 7,C 2,C 1,H 6) 180.00 0.000001 -0.00 180.00
30. D(H 9,C 3,C 2,H 7) -180.00 -0.000004 0.00 -179.99
31. D(H 9,C 3,C 2,C 1) 0.00 -0.000003 0.00 0.00
32. D(H 8,C 3,C 2,H 7) 0.00 -0.000001 0.00 0.00
33. D(H 8,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 2.079 %)
Internal coordinates : 0.000 s ( 2.726 %)
B/P matrices and projection : 0.000 s (22.736 %)
Hessian update/contruction : 0.000 s (11.691 %)
Making the step : 0.001 s (43.161 %)
Converting the step to Cartesian: 0.000 s ( 2.403 %)
Storing new data : 0.000 s ( 1.710 %)
Checking convergence : 0.000 s ( 1.802 %)
Final printing : 0.000 s (11.691 %)
Total time : 0.002 s
Time for energy+gradient : 3.888 s
Time for complete geometry iter : 4.465 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.829585 -0.230798 -0.066732
C 0.631866 0.303332 0.246404
C -0.623129 -0.276010 -0.226718
C -1.841931 0.225014 0.062034
H 2.785339 0.190366 0.279477
H 1.885824 -1.132471 -0.698007
H 0.578241 1.205144 0.877993
H -0.569204 -1.179866 -0.859773
H -2.770636 -0.231542 -0.307671
H -1.905955 1.126830 0.692993
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.457415 -0.436145 -0.126105
1 C 6.0000 0 12.011 1.194054 0.573215 0.465636
2 C 6.0000 0 12.011 -1.177543 -0.521584 -0.428434
3 C 6.0000 0 12.011 -3.480745 0.425216 0.117227
4 H 1.0000 0 1.008 5.263527 0.359739 0.528135
5 H 1.0000 0 1.008 3.563691 -2.140060 -1.319042
6 H 1.0000 0 1.008 1.092717 2.277391 1.659167
7 H 1.0000 0 1.008 -1.075640 -2.229623 -1.624735
8 H 1.0000 0 1.008 -5.235743 -0.437552 -0.581414
9 H 1.0000 0 1.008 -3.601733 2.129400 1.309568
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.348287447418 0.00000000 0.00000000
C 2 1 0 1.460991289427 122.05769546 0.00000000
C 3 2 1 1.349029608389 124.02056698 179.99976335
H 1 2 3 1.100320222739 123.15482995 179.99980226
H 1 2 3 1.102127492991 120.16271486 0.00000000
H 2 1 3 1.102290496810 120.02599503 179.99901663
H 3 2 1 1.104817452008 117.90721892 0.00000000
H 4 3 2 1.098917117454 122.49434657 179.99957724
H 4 3 2 1.102488146375 118.60446629 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.547894025425 0.00000000 0.00000000
C 2 1 0 2.760873421061 122.05769546 0.00000000
C 3 2 1 2.549296506407 124.02056698 179.99976335
H 1 2 3 2.079303880593 123.15482995 179.99980226
H 1 2 3 2.082719126419 120.16271486 0.00000000
H 2 1 3 2.083027158994 120.02599503 179.99901663
H 3 2 1 2.087802412272 117.90721892 0.00000000
H 4 3 2 2.076652395866 122.49434657 179.99957724
H 4 3 2 2.083400662544 118.60446629 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 884
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2518
la=0 lb=0: 295 shell pairs
la=1 lb=0: 328 shell pairs
la=1 lb=1: 101 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.45
MB left = 4091.55
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 103.066427133047 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.834e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 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
Total number of grid points ... 43793
Total number of batches ... 689
Average number of points per batch ... 63
Average number of grid points per atom ... 4379
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -155.6575214715973630 0.00e+00 1.38e-03 4.41e-03 7.90e-03 0.700 0.0
2 -155.6577856130671194 -2.64e-04 1.19e-03 3.79e-03 5.21e-03 0.700 0.0
***Turning on AO-DIIS***
3 -155.6579622624075796 -1.77e-04 8.83e-04 3.00e-03 3.66e-03 0.700 0.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -155.6580805842093014 -1.18e-04 2.11e-03 7.14e-03 2.58e-03 0.0
*** Restarting incremental Fock matrix formation ***
5 -155.6583505390256619 -2.70e-04 1.91e-04 8.36e-04 2.32e-04 0.0
6 -155.6583499038089258 6.35e-07 1.15e-04 4.93e-04 3.11e-04 0.0
7 -155.6583515585801365 -1.65e-06 6.27e-05 3.96e-04 9.13e-05 0.0
8 -155.6583512186852545 3.40e-07 4.74e-05 2.98e-04 2.51e-04 0.0
9 -155.6583516063576553 -3.88e-07 5.63e-06 3.02e-05 5.73e-06 0.0
10 -155.6583516047572857 1.60e-09 3.55e-06 1.98e-05 1.04e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65835160741989 Eh -4235.67909 eV
Components:
Nuclear Repulsion : 103.06642713304690 Eh 2804.58006 eV
Electronic Energy : -258.72477874046683 Eh -7040.25915 eV
One Electron Energy: -411.94526190455895 Eh -11209.60046 eV
Two Electron Energy: 153.22048316409214 Eh 4169.34131 eV
Virial components:
Potential Energy : -309.43999258984809 Eh -8420.29028 eV
Kinetic Energy : 153.78164098242823 Eh 4184.61119 eV
Virial Ratio : 2.01220373649938
DFT components:
N(Alpha) : 14.999992874657 electrons
N(Beta) : 14.999992874657 electrons
N(Total) : 29.999985749314 electrons
E(X) : -22.619666899467 Eh
E(C) : -0.958713033343 Eh
E(XC) : -23.578379932810 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.6004e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9807e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5471e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5838e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0361e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6156e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 6.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.005745239
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.664096846883
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000264247 -0.000033296 -0.000009610
2 C : 0.000099942 0.000032425 0.000028033
3 C : -0.000098245 -0.000030210 -0.000026387
4 C : -0.000266550 0.000030429 0.000007472
5 H : 0.000057283 0.000000788 0.000003548
6 H : 0.000060077 -0.000012554 -0.000005691
7 H : 0.000032452 0.000017660 0.000014119
8 H : -0.000031851 -0.000015629 -0.000012659
9 H : -0.000057079 -0.000001321 -0.000003912
10 H : -0.000060276 0.000011709 0.000005086
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0004281278
RMS gradient ... 0.0000781651
MAX gradient ... 0.0002665504
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.005483111 0.001479520 0.000757679
2 C : 0.002953290 0.005825972 0.004251289
3 C : 0.001201919 -0.001181002 -0.000763656
4 C : -0.001297646 -0.003924806 -0.002833005
5 H : 0.000584464 -0.001037724 -0.000702123
6 H : -0.000704543 0.000417056 0.000254222
7 H : 0.001460922 -0.001096197 -0.000699801
8 H : -0.003602366 0.000139992 -0.000085876
9 H : 0.000674892 -0.000351529 -0.000209698
10 H : 0.004212179 -0.000271282 0.000030970
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000178780 0.0000576127 -0.0000396397
Norm of the Cartesian gradient ... 0.0126497998
RMS gradient ... 0.0023095269
MAX gradient ... 0.0058259721
-------
TIMINGS
-------
Total SCF gradient time .... 0.229 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.008 sec ( 3.6%)
RI-J Coulomb gradient .... 0.071 sec ( 30.9%)
XC gradient .... 0.118 sec ( 51.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 10
Number of internal coordinates .... 33
Current Energy .... -155.664096847 Eh
Current gradient norm .... 0.012649800 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.998844775
Lowest eigenvalues of augmented Hessian:
-0.000704214 0.016194600 0.030572977 0.030877521 0.045286468
Length of the computed step .... 0.048108827
The final length of the internal step .... 0.048108827
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0083746718
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0180628406 RMS(Int)= 1.5468309985
done
Storing new coordinates .... done
The predicted energy change is .... -0.000352922
Previously predicted energy change .... -0.003881015
Actually observed energy change .... -0.004456713
Ratio of predicted to observed change .... 1.148336909
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0044567133 0.0000050000 NO
RMS gradient 0.0026300895 0.0001000000 NO
MAX gradient 0.0068382624 0.0003000000 NO
RMS step 0.0083746718 0.0020000000 NO
MAX step 0.0221117768 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0057 Max(Angles) 1.27
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3483 -0.005391 0.0055 1.3538
2. B(C 2,C 1) 1.4610 0.002448 -0.0031 1.4579
3. B(C 3,C 2) 1.3490 -0.005578 0.0057 1.3548
4. B(H 4,C 0) 1.1003 -0.000109 0.0010 1.1013
5. B(H 5,C 0) 1.1021 -0.000524 0.0018 1.1039
6. B(H 6,C 1) 1.1023 -0.001368 0.0036 1.1059
7. B(H 7,C 2) 1.1048 -0.000241 0.0008 1.1056
8. B(H 8,C 3) 1.0989 -0.000353 0.0011 1.1000
9. B(H 9,C 3) 1.1025 -0.000450 0.0019 1.1043
10. A(C 1,C 0,H 5) 120.16 -0.001895 0.37 120.54
11. A(C 1,C 0,H 4) 123.15 0.002378 -0.48 122.68
12. A(H 4,C 0,H 5) 116.68 -0.000483 0.10 116.79
13. A(C 0,C 1,C 2) 122.06 -0.006838 1.27 123.32
14. A(C 0,C 1,H 6) 120.03 0.001965 -0.30 119.73
15. A(C 2,C 1,H 6) 117.92 0.004873 -0.97 116.95
16. A(C 1,C 2,C 3) 124.02 -0.001569 0.32 124.34
17. A(C 3,C 2,H 7) 118.07 -0.002970 0.65 118.72
18. A(C 1,C 2,H 7) 117.91 0.004539 -0.97 116.94
19. A(H 8,C 3,H 9) 118.90 0.003404 -0.80 118.11
20. A(C 2,C 3,H 9) 118.60 -0.005338 1.13 119.73
21. A(C 2,C 3,H 8) 122.49 0.001934 -0.33 122.16
22. D(C 2,C 1,C 0,H 5) -0.00 0.000002 -0.00 -0.01
23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00
24. D(C 2,C 1,C 0,H 4) 180.00 -0.000001 0.00 180.00
25. D(H 6,C 1,C 0,H 5) 180.00 0.000003 -0.00 179.99
26. D(C 3,C 2,C 1,H 6) 0.00 0.000000 -0.00 -0.00
27. D(H 7,C 2,C 1,C 0) -0.00 0.000000 -0.00 -0.00
28. D(C 3,C 2,C 1,C 0) 180.00 0.000001 -0.00 180.00
29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00
30. D(H 9,C 3,C 2,H 7) -179.99 -0.000002 0.00 -179.99
31. D(H 9,C 3,C 2,C 1) 0.00 -0.000002 0.00 0.01
32. D(H 8,C 3,C 2,H 7) 0.00 0.000000 -0.00 0.00
33. D(H 8,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.054 %)
Internal coordinates : 0.000 s ( 1.298 %)
B/P matrices and projection : 0.000 s (15.004 %)
Hessian update/contruction : 0.001 s (51.663 %)
Making the step : 0.000 s ( 9.813 %)
Converting the step to Cartesian: 0.000 s ( 1.784 %)
Storing new data : 0.000 s ( 2.028 %)
Checking convergence : 0.000 s ( 2.271 %)
Final printing : 0.000 s (14.842 %)
Total time : 0.001 s
Time for energy+gradient : 3.223 s
Time for complete geometry iter : 3.810 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.841656 -0.236262 -0.069959
C 0.632688 0.290003 0.237041
C -0.628327 -0.275805 -0.226877
C -1.848710 0.233437 0.067630
H 2.787940 0.200077 0.286460
H 1.916573 -1.138964 -0.700910
H 0.573191 1.194641 0.870338
H -0.568736 -1.180227 -0.860058
H -2.778596 -0.223262 -0.302224
H -1.927679 1.136361 0.698562
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.480225 -0.446470 -0.132204
1 C 6.0000 0 12.011 1.195606 0.548027 0.447942
2 C 6.0000 0 12.011 -1.187367 -0.521196 -0.428736
3 C 6.0000 0 12.011 -3.493556 0.441132 0.127802
4 H 1.0000 0 1.008 5.268443 0.378091 0.541331
5 H 1.0000 0 1.008 3.621798 -2.152330 -1.324528
6 H 1.0000 0 1.008 1.083174 2.257544 1.644700
7 H 1.0000 0 1.008 -1.074755 -2.230306 -1.625274
8 H 1.0000 0 1.008 -5.250785 -0.421904 -0.571120
9 H 1.0000 0 1.008 -3.642785 2.147410 1.320090
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.353812573078 0.00000000 0.00000000
C 2 1 0 1.457915739734 123.32460693 0.00000000
C 3 2 1 1.354767886934 124.33931759 179.99671556
H 1 2 3 1.101308497082 122.67703367 180.00120350
H 1 2 3 1.103894411486 120.53721576 0.00000000
H 2 1 3 1.105881323558 119.72872439 179.99723313
H 3 2 1 1.105643660180 116.94112617 0.00000000
H 4 3 2 1.100023685026 122.16313120 180.00047686
H 4 3 2 1.104346972790 119.73174171 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.558334999776 0.00000000 0.00000000
C 2 1 0 2.755061474431 123.32460693 0.00000000
C 3 2 1 2.560140281336 124.33931759 179.99671556
H 1 2 3 2.081171448445 122.67703367 180.00120350
H 1 2 3 2.086058118474 120.53721576 0.00000000
H 2 1 3 2.089812838143 119.72872439 179.99723313
H 3 2 1 2.089363719447 116.94112617 0.00000000
H 4 3 2 2.078743505527 122.16313120 180.00047686
H 4 3 2 2.086913335398 119.73174171 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 884
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2519
la=0 lb=0: 295 shell pairs
la=1 lb=0: 328 shell pairs
la=1 lb=1: 101 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.45
MB left = 4091.55
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.771027264701 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.892e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 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
Total number of grid points ... 43799
Total number of batches ... 690
Average number of points per batch ... 63
Average number of grid points per atom ... 4380
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -155.6586963025058594 0.00e+00 4.52e-04 1.39e-03 4.57e-03 0.700 0.0
2 -155.6587353716459461 -3.91e-05 4.17e-04 1.23e-03 3.50e-03 0.700 0.0
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -155.6587641008643459 -2.87e-05 1.07e-03 3.25e-03 2.52e-03 0.0
*** Restarting incremental Fock matrix formation ***
4 -155.6588302706254012 -6.62e-05 1.25e-04 5.88e-04 1.02e-04 0.0
5 -155.6588297366218967 5.34e-07 8.13e-05 4.41e-04 2.78e-04 0.0
6 -155.6588305249466089 -7.88e-07 8.04e-05 4.19e-04 1.34e-04 0.0
7 -155.6588302577241620 2.67e-07 5.29e-05 2.46e-04 1.35e-04 0.0
8 -155.6588306563577362 -3.99e-07 7.29e-06 3.54e-05 1.11e-05 0.0
9 -155.6588306540987787 2.26e-09 4.35e-06 2.00e-05 1.31e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65883065790155 Eh -4235.69212 eV
Components:
Nuclear Repulsion : 102.77102726470105 Eh 2796.54183 eV
Electronic Energy : -258.42985792260254 Eh -7032.23395 eV
One Electron Energy: -411.35811660934053 Eh -11193.62343 eV
Two Electron Energy: 152.92825868673796 Eh 4161.38948 eV
Virial components:
Potential Energy : -309.39957878870598 Eh -8419.19056 eV
Kinetic Energy : 153.74074813080443 Eh 4183.49844 eV
Virial Ratio : 2.01247608425494
DFT components:
N(Alpha) : 14.999992914169 electrons
N(Beta) : 14.999992914169 electrons
N(Total) : 29.999985828339 electrons
E(X) : -22.610460800295 Eh
E(C) : -0.958105312933 Eh
E(XC) : -23.568566113228 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.2590e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0017e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.3462e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5167e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3123e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5455e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 6.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.005728285
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.664558942500
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000263752 -0.000032840 -0.000009314
2 C : 0.000100726 0.000031087 0.000027130
3 C : -0.000099826 -0.000029898 -0.000026253
4 C : -0.000264985 0.000031273 0.000008151
5 H : 0.000056956 0.000000741 0.000003498
6 H : 0.000060330 -0.000012904 -0.000005923
7 H : 0.000032055 0.000016865 0.000013538
8 H : -0.000031710 -0.000015770 -0.000012752
9 H : -0.000056823 -0.000001024 -0.000003688
10 H : -0.000060475 0.000012471 0.000005613
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0004271844
RMS gradient ... 0.0000779929
MAX gradient ... 0.0002649855
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000014946 0.000195201 0.000137905
2 C : -0.001377949 0.002639536 0.001782086
3 C : 0.003965643 -0.001277249 -0.000688909
4 C : -0.004476425 -0.001362347 -0.001191705
5 H : 0.001111931 -0.000539065 -0.000323109
6 H : -0.000223243 -0.000510399 -0.000370230
7 H : 0.000299469 0.000462405 0.000337818
8 H : -0.001428215 -0.000169640 -0.000191014
9 H : 0.000001707 -0.000241060 -0.000167313
10 H : 0.002112137 0.000802619 0.000674471
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000169807 0.0000656103 -0.0000460671
Norm of the Cartesian gradient ... 0.0079682938
RMS gradient ... 0.0014548048
MAX gradient ... 0.0044764253
-------
TIMINGS
-------
Total SCF gradient time .... 0.185 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.008 sec ( 4.2%)
RI-J Coulomb gradient .... 0.067 sec ( 36.2%)
XC gradient .... 0.079 sec ( 42.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 10
Number of internal coordinates .... 33
Current Energy .... -155.664558943 Eh
Current gradient norm .... 0.007968294 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999470590
Lowest eigenvalues of augmented Hessian:
-0.000195568 0.016194601 0.030572976 0.030877524 0.045286461
Length of the computed step .... 0.032552455
The final length of the internal step .... 0.032552455
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0056666550
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0113267678 RMS(Int)= 0.0056661428
done
Storing new coordinates .... done
The predicted energy change is .... -0.000097887
Previously predicted energy change .... -0.000352922
Actually observed energy change .... -0.000462096
Ratio of predicted to observed change .... 1.309342088
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004620956 0.0000050000 NO
RMS gradient 0.0011420155 0.0001000000 NO
MAX gradient 0.0029784603 0.0003000000 NO
RMS step 0.0056666550 0.0020000000 NO
MAX step 0.0157018865 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0023 Max(Angles) 0.90
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3538 0.001263 0.0004 1.3543
2. B(C 2,C 1) 1.4579 0.001222 -0.0023 1.4556
3. B(C 3,C 2) 1.3548 0.001677 0.0001 1.3549
4. B(H 4,C 0) 1.1013 0.000638 -0.0006 1.1007
5. B(H 5,C 0) 1.1039 0.000612 -0.0004 1.1035
6. B(H 6,C 1) 1.1059 0.000556 0.0004 1.1063
7. B(H 7,C 2) 1.1056 0.000172 0.0000 1.1057
8. B(H 8,C 3) 1.1000 0.000156 0.0002 1.1002
9. B(H 9,C 3) 1.1043 0.000889 -0.0007 1.1036
10. A(C 1,C 0,H 5) 120.54 -0.001134 0.32 120.86
11. A(C 1,C 0,H 4) 122.68 0.001716 -0.49 122.19
12. A(H 4,C 0,H 5) 116.79 -0.000582 0.17 116.95
13. A(C 0,C 1,C 2) 123.32 -0.002978 0.87 124.20
14. A(C 0,C 1,H 6) 119.73 0.001146 -0.27 119.46
15. A(C 2,C 1,H 6) 116.95 0.001833 -0.60 116.35
16. A(C 1,C 2,C 3) 124.34 -0.000319 0.15 124.49
17. A(C 3,C 2,H 7) 118.72 -0.001344 0.45 119.17
18. A(C 1,C 2,H 7) 116.94 0.001663 -0.60 116.34
19. A(H 8,C 3,H 9) 118.11 0.001692 -0.60 117.50
20. A(C 2,C 3,H 9) 119.73 -0.002861 0.90 120.63
21. A(C 2,C 3,H 8) 122.16 0.001169 -0.30 121.87
22. D(C 2,C 1,C 0,H 5) -0.01 0.000001 -0.00 -0.01
23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00
24. D(C 2,C 1,C 0,H 4) -180.00 0.000000 -0.00 -180.00
25. D(H 6,C 1,C 0,H 5) 179.99 0.000000 -0.00 179.99
26. D(C 3,C 2,C 1,H 6) -0.00 0.000000 -0.00 -0.00
27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00
28. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00
29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00
30. D(H 9,C 3,C 2,H 7) -179.99 -0.000000 0.00 -179.99
31. D(H 9,C 3,C 2,C 1) 0.01 -0.000001 0.00 0.01
32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00
33. D(H 8,C 3,C 2,C 1) -180.00 -0.000000 0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.896 %)
Internal coordinates : 0.000 s ( 1.345 %)
B/P matrices and projection : 0.001 s (12.550 %)
Hessian update/contruction : 0.000 s ( 4.236 %)
Making the step : 0.000 s ( 2.667 %)
Converting the step to Cartesian: 0.000 s ( 0.448 %)
Storing new data : 0.000 s ( 0.471 %)
Checking convergence : 0.000 s ( 0.672 %)
Final printing : 0.003 s (76.714 %)
Total time : 0.004 s
Time for energy+gradient : 3.184 s
Time for complete geometry iter : 3.764 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.846570 -0.239522 -0.072001
C 0.633090 0.280240 0.230201
C -0.632020 -0.275869 -0.227122
C -1.849090 0.239150 0.071631
H 2.783662 0.208620 0.292237
H 1.935119 -1.141447 -0.701678
H 0.571253 1.185154 0.863579
H -0.570189 -1.180285 -0.860182
H -2.779532 -0.217134 -0.297952
H -1.938862 1.141091 0.701289
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.489511 -0.452631 -0.136063
1 C 6.0000 0 12.011 1.196366 0.529577 0.435016
2 C 6.0000 0 12.011 -1.194345 -0.521316 -0.429198
3 C 6.0000 0 12.011 -3.494274 0.451929 0.135363
4 H 1.0000 0 1.008 5.260358 0.394235 0.552248
5 H 1.0000 0 1.008 3.656845 -2.157022 -1.325979
6 H 1.0000 0 1.008 1.079511 2.239616 1.631927
7 H 1.0000 0 1.008 -1.077500 -2.230415 -1.625508
8 H 1.0000 0 1.008 -5.252554 -0.410324 -0.563047
9 H 1.0000 0 1.008 -3.663919 2.156349 1.325244
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.354257274044 0.00000000 0.00000000
C 2 1 0 1.455645456271 124.19622456 0.00000000
C 3 2 1 1.354900881299 124.48577749 179.99686142
H 1 2 3 1.100746026117 122.19029206 180.00053995
H 1 2 3 1.103540656670 120.85767831 0.00000000
H 2 1 3 1.106282224281 119.45788433 179.99779508
H 3 2 1 1.105692874044 116.34450974 0.00000000
H 4 3 2 1.100231478103 121.86644363 180.00144048
H 4 3 2 1.103641309165 120.63139355 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.559175362814 0.00000000 0.00000000
C 2 1 0 2.750771260440 124.19622456 0.00000000
C 3 2 1 2.560391604263 124.48577749 179.99686142
H 1 2 3 2.080108532363 122.19029206 180.00053995
H 1 2 3 2.085389618754 120.85767831 0.00000000
H 2 1 3 2.090570430716 119.45788433 179.99779508
H 3 2 1 2.089456720172 116.34450974 0.00000000
H 4 3 2 2.079136177534 121.86644363 180.00144048
H 4 3 2 2.085579824404 120.63139355 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 884
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2521
la=0 lb=0: 295 shell pairs
la=1 lb=0: 328 shell pairs
la=1 lb=1: 101 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.45
MB left = 4091.55
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.736676645573 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.911e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 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
Total number of grid points ... 43800
Total number of batches ... 690
Average number of points per batch ... 63
Average number of grid points per atom ... 4380
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -155.6588961025885283 0.00e+00 2.86e-04 1.02e-03 3.37e-03 0.700 0.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -155.6589137215713663 -1.76e-05 8.87e-04 3.04e-03 2.58e-03 0.0
*** Restarting incremental Fock matrix formation ***
3 -155.6589574051104137 -4.37e-05 1.28e-04 3.42e-04 1.02e-04 0.0
4 -155.6589574478440454 -4.27e-08 6.44e-05 3.10e-04 1.88e-04 0.0
5 -155.6589576747996375 -2.27e-07 6.10e-05 2.34e-04 1.20e-04 0.0
6 -155.6589576276350613 4.72e-08 3.57e-05 1.58e-04 1.04e-04 0.0
7 -155.6589577751714728 -1.48e-07 2.23e-05 7.26e-05 2.14e-05 0.0
8 -155.6589577667582489 8.41e-09 1.15e-05 6.98e-05 4.14e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65895778290820 Eh -4235.69558 eV
Components:
Nuclear Repulsion : 102.73667664557321 Eh 2795.60710 eV
Electronic Energy : -258.39563442848134 Eh -7031.30268 eV
One Electron Energy: -411.28624436779808 Eh -11191.66768 eV
Two Electron Energy: 152.89060993931670 Eh 4160.36501 eV
Virial components:
Potential Energy : -309.40144520807382 Eh -8419.24135 eV
Kinetic Energy : 153.74248742516559 Eh 4183.54577 eV
Virial Ratio : 2.01246545694583
DFT components:
N(Alpha) : 14.999993168918 electrons
N(Beta) : 14.999993168918 electrons
N(Total) : 29.999986337836 electrons
E(X) : -22.611099416426 Eh
E(C) : -0.958103120589 Eh
E(XC) : -23.569202537015 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.4132e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.9844e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1521e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5764e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.1376e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.1634e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 6.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.005722351
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.664680134061
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000263784 -0.000032462 -0.000009046
2 C : 0.000101161 0.000030053 0.000026426
3 C : -0.000100909 -0.000029687 -0.000026162
4 C : -0.000264141 0.000031962 0.000008680
5 H : 0.000056766 0.000000754 0.000003496
6 H : 0.000060495 -0.000013085 -0.000006042
7 H : 0.000031787 0.000016104 0.000012989
8 H : -0.000031679 -0.000015766 -0.000012748
9 H : -0.000056708 -0.000000839 -0.000003552
10 H : -0.000060555 0.000012966 0.000005957
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0004268763
RMS gradient ... 0.0000779366
MAX gradient ... 0.0002641405
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001346341 0.000017708 0.000081056
2 C : -0.001952574 0.000241987 0.000066772
3 C : 0.002919075 -0.000337298 -0.000084171
4 C : -0.003184070 0.000004539 -0.000160593
5 H : 0.000586300 -0.000329376 -0.000203178
6 H : -0.000060614 -0.000334650 -0.000236879
7 H : -0.000221692 0.000438720 0.000294060
8 H : -0.000107133 -0.000100331 -0.000073495
9 H : -0.000037018 -0.000060394 -0.000041869
10 H : 0.000711384 0.000459095 0.000358298
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000184208 0.0000704912 -0.0000506099
Norm of the Cartesian gradient ... 0.0051355000
RMS gradient ... 0.0009376097
MAX gradient ... 0.0031840699
-------
TIMINGS
-------
Total SCF gradient time .... 0.186 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.008 sec ( 4.1%)
RI-J Coulomb gradient .... 0.064 sec ( 34.3%)
XC gradient .... 0.082 sec ( 43.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 10
Number of internal coordinates .... 33
Current Energy .... -155.664680134 Eh
Current gradient norm .... 0.005135500 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999911262
Lowest eigenvalues of augmented Hessian:
-0.000036186 0.016194600 0.030572977 0.030877522 0.045286463
Length of the computed step .... 0.013322865
The final length of the internal step .... 0.013322865
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0023192131
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0042920812 RMS(Int)= 1.0937618109
done
Storing new coordinates .... done
The predicted energy change is .... -0.000018096
Previously predicted energy change .... -0.000097887
Actually observed energy change .... -0.000121192
Ratio of predicted to observed change .... 1.238071014
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001211916 0.0000050000 NO
RMS gradient 0.0006610053 0.0001000000 NO
MAX gradient 0.0024401201 0.0003000000 NO
RMS step 0.0023192131 0.0020000000 NO
MAX step 0.0068512018 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.39
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3543 0.002004 -0.0012 1.3531
2. B(C 2,C 1) 1.4556 -0.000245 -0.0000 1.4556
3. B(C 3,C 2) 1.3549 0.002440 -0.0016 1.3533
4. B(H 4,C 0) 1.1007 0.000299 -0.0004 1.1003
5. B(H 5,C 0) 1.1035 0.000402 -0.0005 1.1030
6. B(H 6,C 1) 1.1063 0.000540 -0.0005 1.1058
7. B(H 7,C 2) 1.1057 0.000119 -0.0001 1.1056
8. B(H 8,C 3) 1.1002 0.000072 0.0001 1.1003
9. B(H 9,C 3) 1.1036 0.000520 -0.0007 1.1029
10. A(C 1,C 0,H 5) 120.86 -0.000567 0.17 121.03
11. A(C 1,C 0,H 4) 122.19 0.000942 -0.28 121.91
12. A(H 4,C 0,H 5) 116.95 -0.000375 0.11 117.06
13. A(C 0,C 1,C 2) 124.20 -0.000570 0.29 124.48
14. A(C 0,C 1,H 6) 119.46 0.000488 -0.14 119.32
15. A(C 2,C 1,H 6) 116.35 0.000083 -0.15 116.20
16. A(C 1,C 2,C 3) 124.49 0.000179 0.01 124.49
17. A(C 3,C 2,H 7) 119.17 -0.000207 0.13 119.30
18. A(C 1,C 2,H 7) 116.34 0.000028 -0.14 116.20
19. A(H 8,C 3,H 9) 117.50 0.000556 -0.25 117.25
20. A(C 2,C 3,H 9) 120.63 -0.001019 0.39 121.02
21. A(C 2,C 3,H 8) 121.87 0.000462 -0.14 121.73
22. D(C 2,C 1,C 0,H 5) -0.01 -0.000000 -0.00 -0.01
23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00
24. D(C 2,C 1,C 0,H 4) -180.00 0.000000 -0.00 -180.00
25. D(H 6,C 1,C 0,H 5) 179.99 -0.000001 0.00 179.99
26. D(C 3,C 2,C 1,H 6) -0.00 -0.000000 0.00 -0.00
27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00
28. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00
29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00
30. D(H 9,C 3,C 2,H 7) -179.99 0.000000 -0.00 -179.99
31. D(H 9,C 3,C 2,C 1) 0.01 0.000001 -0.00 0.01
32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00
33. D(H 8,C 3,C 2,C 1) -180.00 -0.000000 0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.008 %)
Internal coordinates : 0.000 s ( 1.397 %)
B/P matrices and projection : 0.001 s (13.746 %)
Hessian update/contruction : 0.000 s ( 6.850 %)
Making the step : 0.000 s (10.057 %)
Converting the step to Cartesian: 0.000 s ( 1.466 %)
Storing new data : 0.000 s ( 1.649 %)
Checking convergence : 0.000 s ( 2.680 %)
Final printing : 0.003 s (61.100 %)
Total time : 0.004 s
Time for energy+gradient : 3.162 s
Time for complete geometry iter : 3.744 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.847142 -0.240565 -0.072706
C 0.633525 0.276736 0.227774
C -0.633702 -0.276206 -0.227437
C -1.847638 0.241027 0.073017
H 2.779854 0.212865 0.295010
H 1.941157 -1.141818 -0.701640
H 0.572219 1.181268 0.860914
H -0.572457 -1.180557 -0.860472
H -2.778373 -0.214948 -0.296363
H -1.941727 1.142196 0.701904
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.490592 -0.454602 -0.137394
1 C 6.0000 0 12.011 1.197189 0.522956 0.430430
2 C 6.0000 0 12.011 -1.197524 -0.521953 -0.429793
3 C 6.0000 0 12.011 -3.491531 0.455475 0.137982
4 H 1.0000 0 1.008 5.253164 0.402256 0.557487
5 H 1.0000 0 1.008 3.668255 -2.157723 -1.325907
6 H 1.0000 0 1.008 1.081336 2.232274 1.626892
7 H 1.0000 0 1.008 -1.081787 -2.230929 -1.626056
8 H 1.0000 0 1.008 -5.250363 -0.406192 -0.560046
9 H 1.0000 0 1.008 -3.669333 2.158438 1.326406
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.353053471705 0.00000000 0.00000000
C 2 1 0 1.455619190349 124.48429212 0.00000000
C 3 2 1 1.353308293146 124.49292925 179.99835542
H 1 2 3 1.100347759547 121.90681837 179.99961941
H 1 2 3 1.103020341884 121.02835523 0.00000000
H 2 1 3 1.105804484715 119.31510639 179.99852603
H 3 2 1 1.105592580918 116.20321665 0.00000000
H 4 3 2 1.100282048216 121.72655253 180.00156334
H 4 3 2 1.102931416344 121.02393852 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.556900506073 0.00000000 0.00000000
C 2 1 0 2.750721625039 124.48429212 0.00000000
C 3 2 1 2.557382048811 124.49292925 179.99835542
H 1 2 3 2.079355917618 121.90681837 179.99961941
H 1 2 3 2.084406366305 121.02835523 0.00000000
H 2 1 3 2.089667633773 119.31510639 179.99852603
H 3 2 1 2.089267193631 116.20321665 0.00000000
H 4 3 2 2.079231741199 121.72655253 180.00156334
H 4 3 2 2.084238321388 121.02393852 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 884
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2521
la=0 lb=0: 295 shell pairs
la=1 lb=0: 328 shell pairs
la=1 lb=1: 101 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.45
MB left = 4091.55
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.773214769816 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.913e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 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
Total number of grid points ... 43800
Total number of batches ... 690
Average number of points per batch ... 63
Average number of grid points per atom ... 4380
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -155.6589698927199379 0.00e+00 3.89e-04 1.36e-03 9.86e-05 0.0
*** Restarting incremental Fock matrix formation ***
2 -155.6589800289725645 -1.01e-05 1.51e-04 4.35e-04 1.16e-04 0.0
3 -155.6589803803291829 -3.51e-07 6.93e-05 3.39e-04 1.46e-04 0.0
4 -155.6589805266566486 -1.46e-07 6.11e-05 2.08e-04 1.31e-04 0.0
5 -155.6589806113724990 -8.47e-08 3.23e-05 1.44e-04 6.00e-05 0.0
6 -155.6589806660612112 -5.47e-08 2.12e-05 8.68e-05 2.76e-05 0.0
7 -155.6589806721534615 -6.09e-09 1.60e-05 7.55e-05 4.21e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65898067442504 Eh -4235.69620 eV
Components:
Nuclear Repulsion : 102.77321476981574 Eh 2796.60135 eV
Electronic Energy : -258.43219544424079 Eh -7032.29755 eV
One Electron Energy: -411.35781648466747 Eh -11193.61526 eV
Two Electron Energy: 152.92562104042668 Eh 4161.31771 eV
Virial components:
Potential Energy : -309.41141349065219 Eh -8419.51260 eV
Kinetic Energy : 153.75243281622713 Eh 4183.81640 eV
Virial Ratio : 2.01240011506339
DFT components:
N(Alpha) : 14.999993421218 electrons
N(Beta) : 14.999993421218 electrons
N(Total) : 29.999986842436 electrons
E(X) : -22.613439101131 Eh
E(C) : -0.958224294832 Eh
E(XC) : -23.571663395963 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.0923e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.5462e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6018e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3027e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2100e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1328e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 6.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.005721890
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.664702564321
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000263980 -0.000032264 -0.000008897
2 C : 0.000101368 0.000029688 0.000026182
3 C : -0.000101380 -0.000029652 -0.000026161
4 C : -0.000263980 0.000032206 0.000008859
5 H : 0.000056685 0.000000771 0.000003504
6 H : 0.000060565 -0.000013142 -0.000006079
7 H : 0.000031763 0.000015797 0.000012773
8 H : -0.000031763 -0.000015765 -0.000012752
9 H : -0.000056664 -0.000000780 -0.000003508
10 H : -0.000060574 0.000013141 0.000006078
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0004270112
RMS gradient ... 0.0000779612
MAX gradient ... 0.0002639801
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000698095 0.000186355 0.000166150
2 C : -0.000830159 -0.000439789 -0.000353537
3 C : 0.000977438 0.000180955 0.000178748
4 C : -0.001150599 0.000169950 0.000061519
5 H : 0.000172608 -0.000197272 -0.000132155
6 H : -0.000054931 -0.000083752 -0.000060249
7 H : -0.000212258 0.000128908 0.000076211
8 H : 0.000196931 -0.000028431 -0.000006778
9 H : 0.000011646 -0.000009232 -0.000003090
10 H : 0.000191230 0.000092309 0.000073181
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000198002 0.0000684863 -0.0000468156
Norm of the Cartesian gradient ... 0.0020473131
RMS gradient ... 0.0003737865
MAX gradient ... 0.0011505990
-------
TIMINGS
-------
Total SCF gradient time .... 0.220 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.007 sec ( 3.3%)
RI-J Coulomb gradient .... 0.070 sec ( 31.6%)
XC gradient .... 0.110 sec ( 50.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 10
Number of internal coordinates .... 33
Current Energy .... -155.664702564 Eh
Current gradient norm .... 0.002047313 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.675
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999988008
Lowest eigenvalues of augmented Hessian:
-0.000006309 0.016194582 0.030572974 0.030877518 0.045286455
Length of the computed step .... 0.004897391
The final length of the internal step .... 0.004897391
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0008525264
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0014026364 RMS(Int)= 0.0008525136
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003155
Previously predicted energy change .... -0.000018096
Actually observed energy change .... -0.000022430
Ratio of predicted to observed change .... 1.239487168
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000224303 0.0000050000 NO
RMS gradient 0.0002725116 0.0001000000 NO
MAX gradient 0.0009742187 0.0003000000 NO
RMS step 0.0008525264 0.0020000000 YES
MAX step 0.0023501344 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.13
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3531 0.000772 -0.0007 1.3523
2. B(C 2,C 1) 1.4556 -0.000443 0.0006 1.4562
3. B(C 3,C 2) 1.3533 0.000974 -0.0009 1.3524
4. B(H 4,C 0) 1.1003 0.000022 -0.0001 1.1003
5. B(H 5,C 0) 1.1030 0.000096 -0.0002 1.1028
6. B(H 6,C 1) 1.1058 0.000162 -0.0003 1.1055
7. B(H 7,C 2) 1.1056 0.000039 -0.0001 1.1055
8. B(H 8,C 3) 1.1003 -0.000004 0.0000 1.1003
9. B(H 9,C 3) 1.1029 0.000099 -0.0002 1.1027
10. A(C 1,C 0,H 5) 121.03 -0.000287 0.08 121.11
11. A(C 1,C 0,H 4) 121.91 0.000445 -0.13 121.77
12. A(H 4,C 0,H 5) 117.06 -0.000158 0.05 117.12
13. A(C 0,C 1,C 2) 124.48 0.000137 0.03 124.51
14. A(C 0,C 1,H 6) 119.32 0.000146 -0.05 119.26
15. A(C 2,C 1,H 6) 116.20 -0.000283 0.03 116.23
16. A(C 1,C 2,C 3) 124.49 0.000174 -0.03 124.47
17. A(C 3,C 2,H 7) 119.30 0.000119 -0.00 119.30
18. A(C 1,C 2,H 7) 116.20 -0.000293 0.03 116.23
19. A(H 8,C 3,H 9) 117.25 0.000150 -0.08 117.17
20. A(C 2,C 3,H 9) 121.02 -0.000265 0.12 121.15
21. A(C 2,C 3,H 8) 121.73 0.000115 -0.04 121.68
22. D(C 2,C 1,C 0,H 5) -0.01 -0.000000 0.00 -0.01
23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00
24. D(C 2,C 1,C 0,H 4) 180.00 0.000000 -0.00 180.00
25. D(H 6,C 1,C 0,H 5) 179.99 -0.000000 0.00 179.99
26. D(C 3,C 2,C 1,H 6) -0.00 -0.000000 0.00 0.00
27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 -0.00
28. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00
29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00
30. D(H 9,C 3,C 2,H 7) -179.99 0.000000 -0.00 -179.99
31. D(H 9,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01
32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00
33. D(H 8,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.344 %)
Internal coordinates : 0.000 s ( 0.445 %)
B/P matrices and projection : 0.000 s ( 3.543 %)
Hessian update/contruction : 0.000 s ( 2.308 %)
Making the step : 0.000 s ( 2.409 %)
Converting the step to Cartesian: 0.000 s ( 0.385 %)
Storing new data : 0.000 s ( 0.405 %)
Checking convergence : 0.000 s ( 0.607 %)
Final printing : 0.004 s (89.534 %)
Total time : 0.005 s
Time for energy+gradient : 3.093 s
Time for complete geometry iter : 3.690 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.846831 -0.240843 -0.072919
C 0.633844 0.276149 0.227390
C -0.634225 -0.276510 -0.227665
C -1.846757 0.241300 0.073246
H 2.778105 0.214415 0.295996
H 1.942440 -1.141848 -0.701611
H 0.573565 1.180474 0.860443
H -0.574050 -1.180830 -0.860725
H -2.777637 -0.214536 -0.296049
H -1.942118 1.142228 0.701895
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.490006 -0.455127 -0.137797
1 C 6.0000 0 12.011 1.197791 0.521846 0.429704
2 C 6.0000 0 12.011 -1.198511 -0.522529 -0.430224
3 C 6.0000 0 12.011 -3.489865 0.455990 0.138415
4 H 1.0000 0 1.008 5.249858 0.405186 0.559352
5 H 1.0000 0 1.008 3.670679 -2.157780 -1.325853
6 H 1.0000 0 1.008 1.083882 2.230772 1.626002
7 H 1.0000 0 1.008 -1.084797 -2.231446 -1.626534
8 H 1.0000 0 1.008 -5.248973 -0.405414 -0.559451
9 H 1.0000 0 1.008 -3.670071 2.158499 1.326390
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.352333214521 0.00000000 0.00000000
C 2 1 0 1.456194871274 124.51316218 0.00000000
C 3 2 1 1.352371680921 124.46600538 179.99986178
H 1 2 3 1.100286087576 121.77216559 179.99906841
H 1 2 3 1.102817018619 121.11076765 0.00000000
H 2 1 3 1.105528795747 119.26082413 179.99884204
H 3 2 1 1.105522805273 116.23137713 0.00000000
H 4 3 2 1.100318994645 121.68361271 180.00123107
H 4 3 2 1.102708398525 121.14550582 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.555539417251 0.00000000 0.00000000
C 2 1 0 2.751809504329 124.51316218 0.00000000
C 3 2 1 2.555612108211 124.46600538 179.99986178
H 1 2 3 2.079239374483 121.77216559 179.99906841
H 1 2 3 2.084022141017 121.11076765 0.00000000
H 2 1 3 2.089146657126 119.26082413 179.99884204
H 3 2 1 2.089135336771 116.23137713 0.00000000
H 4 3 2 2.079301559830 121.68361271 180.00123107
H 4 3 2 2.083816878787 121.14550582 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 884
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2521
la=0 lb=0: 295 shell pairs
la=1 lb=0: 328 shell pairs
la=1 lb=1: 101 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.45
MB left = 4091.55
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792495024534 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.914e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 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
Total number of grid points ... 43800
Total number of batches ... 690
Average number of points per batch ... 63
Average number of grid points per atom ... 4380
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -155.6589827120858729 0.00e+00 1.32e-04 4.36e-04 5.18e-05 0.0
*** Restarting incremental Fock matrix formation ***
2 -155.6589838722445336 -1.16e-06 5.80e-05 2.38e-04 6.45e-05 0.0
3 -155.6589838736846048 -1.44e-09 3.21e-05 2.04e-04 8.23e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65898393601603 Eh -4235.69629 eV
Components:
Nuclear Repulsion : 102.79249502453362 Eh 2797.12599 eV
Electronic Energy : -258.45147896054965 Eh -7032.82228 eV
One Electron Energy: -411.39443724239351 Eh -11194.61176 eV
Two Electron Energy: 152.94295828184386 Eh 4161.78948 eV
Virial components:
Potential Energy : -309.41495247890020 Eh -8419.60890 eV
Kinetic Energy : 153.75596854288418 Eh 4183.91261 eV
Virial Ratio : 2.01237685542335
DFT components:
N(Alpha) : 14.999993553855 electrons
N(Beta) : 14.999993553855 electrons
N(Total) : 29.999987107710 electrons
E(X) : -22.614314232977 Eh
E(C) : -0.958270932387 Eh
E(XC) : -23.572585165364 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4401e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0396e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2130e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0509e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2303e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1116e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 6.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.005722218
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.664706153641
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000264101 -0.000032188 -0.000008838
2 C : 0.000101469 0.000029641 0.000026156
3 C : -0.000101536 -0.000029677 -0.000026185
4 C : -0.000264023 0.000032234 0.000008875
5 H : 0.000056653 0.000000778 0.000003507
6 H : 0.000060589 -0.000013162 -0.000006092
7 H : 0.000031817 0.000015745 0.000012739
8 H : -0.000031843 -0.000015782 -0.000012767
9 H : -0.000056644 -0.000000770 -0.000003500
10 H : -0.000060581 0.000013180 0.000006105
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Norm of the Dispersion gradient ... 0.0004271755
RMS gradient ... 0.0000779912
MAX gradient ... 0.0002641006
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000094892 0.000236429 0.000170531
2 C : -0.000042487 -0.000362631 -0.000258477
3 C : -0.000083360 0.000240272 0.000165147
4 C : -0.000090128 0.000037204 0.000023070
5 H : 0.000032260 -0.000095274 -0.000067878
6 H : -0.000050752 -0.000003607 -0.000003881
7 H : -0.000094160 -0.000008507 -0.000014485
8 H : 0.000141711 -0.000005922 0.000006339
9 H : 0.000039625 -0.000002176 0.000003413
10 H : 0.000052400 -0.000035788 -0.000023779
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000209821 0.0000578303 -0.0000309179
Norm of the Cartesian gradient ... 0.0006700044
RMS gradient ... 0.0001223255
MAX gradient ... 0.0003626306
-------
TIMINGS
-------
Total SCF gradient time .... 0.222 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.008 sec ( 3.5%)
RI-J Coulomb gradient .... 0.072 sec ( 32.5%)
XC gradient .... 0.102 sec ( 46.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 26.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 10
Number of internal coordinates .... 33
Current Energy .... -155.664706154 Eh
Current gradient norm .... 0.000670004 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999998265
Lowest eigenvalues of augmented Hessian:
-0.000000834 0.016194415 0.030572913 0.030877494 0.045286405
Length of the computed step .... 0.001863026
The final length of the internal step .... 0.001863026
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0003243111
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0004314501 RMS(Int)= 1.5468066510
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000417
Previously predicted energy change .... -0.000003155
Actually observed energy change .... -0.000003589
Ratio of predicted to observed change .... 1.137746774
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000035893 0.0000050000 YES
RMS gradient 0.0000818038 0.0001000000 YES
MAX gradient 0.0001930237 0.0003000000 YES
RMS step 0.0003243111 0.0020000000 YES
MAX step 0.0008976960 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.05
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3523 -0.000007 -0.0001 1.3522
2. B(C 2,C 1) 1.4562 -0.000193 0.0003 1.4565
3. B(C 3,C 2) 1.3524 -0.000003 -0.0001 1.3522
4. B(H 4,C 0) 1.1003 -0.000034 0.0000 1.1003
5. B(H 5,C 0) 1.1028 -0.000001 -0.0000 1.1028
6. B(H 6,C 1) 1.1055 -0.000010 -0.0000 1.1055
7. B(H 7,C 2) 1.1055 0.000009 -0.0000 1.1055
8. B(H 8,C 3) 1.1003 -0.000033 0.0001 1.1004
9. B(H 9,C 3) 1.1027 -0.000049 0.0000 1.1027
10. A(C 1,C 0,H 5) 121.11 -0.000148 0.04 121.15
11. A(C 1,C 0,H 4) 121.77 0.000193 -0.05 121.72
12. A(H 4,C 0,H 5) 117.12 -0.000045 0.02 117.13
13. A(C 0,C 1,C 2) 124.51 0.000164 -0.03 124.49
14. A(C 0,C 1,H 6) 119.26 0.000018 -0.01 119.25
15. A(C 2,C 1,H 6) 116.23 -0.000182 0.04 116.26
16. A(C 1,C 2,C 3) 124.47 0.000071 -0.02 124.45
17. A(C 3,C 2,H 7) 119.30 0.000114 -0.02 119.28
18. A(C 1,C 2,H 7) 116.23 -0.000185 0.04 116.27
19. A(H 8,C 3,H 9) 117.17 0.000049 -0.02 117.15
20. A(C 2,C 3,H 9) 121.15 -0.000050 0.02 121.17
21. A(C 2,C 3,H 8) 121.68 0.000001 -0.00 121.68
22. D(C 2,C 1,C 0,H 5) -0.01 0.000000 -0.00 -0.01
23. D(H 6,C 1,C 0,H 4) -0.00 0.000000 -0.00 -0.00
24. D(C 2,C 1,C 0,H 4) 180.00 0.000000 -0.00 180.00
25. D(H 6,C 1,C 0,H 5) 179.99 -0.000000 0.00 179.99
26. D(C 3,C 2,C 1,H 6) 0.00 -0.000000 0.00 0.00
27. D(H 7,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00
28. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 0.00 180.00
29. D(H 7,C 2,C 1,H 6) 180.00 -0.000000 0.00 180.00
30. D(H 9,C 3,C 2,H 7) -179.99 -0.000000 0.00 -179.99
31. D(H 9,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01
32. D(H 8,C 3,C 2,H 7) 0.00 -0.000000 0.00 0.00
33. D(H 8,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.336 %)
Internal coordinates : 0.000 s ( 0.357 %)
B/P matrices and projection : 0.000 s ( 3.613 %)
Hessian update/contruction : 0.000 s ( 2.415 %)
Making the step : 0.000 s ( 2.478 %)
Converting the step to Cartesian: 0.000 s ( 0.399 %)
Storing new data : 0.000 s ( 0.462 %)
Checking convergence : 0.000 s ( 0.630 %)
Final printing : 0.004 s (89.267 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 6 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.846700 -0.240964 -0.073017
C 0.633985 0.276284 0.227508
C -0.634243 -0.276659 -0.227752
C -1.846582 0.241242 0.073206
H 2.777660 0.214768 0.296206
H 1.942651 -1.141911 -0.701669
H 0.574276 1.180580 0.860583
H -0.574677 -1.180969 -0.860826
H -2.777542 -0.214564 -0.296080
H -1.942229 1.142192 0.701841
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 3.489757 -0.455355 -0.137982
1 C 6.0000 0 12.011 1.198059 0.522100 0.429929
2 C 6.0000 0 12.011 -1.198545 -0.522810 -0.430389
3 C 6.0000 0 12.011 -3.489534 0.455881 0.138340
4 H 1.0000 0 1.008 5.249017 0.405853 0.559749
5 H 1.0000 0 1.008 3.671078 -2.157898 -1.325962
6 H 1.0000 0 1.008 1.085224 2.230973 1.626266
7 H 1.0000 0 1.008 -1.085982 -2.231708 -1.626725
8 H 1.0000 0 1.008 -5.248793 -0.405467 -0.559510
9 H 1.0000 0 1.008 -3.670281 2.158430 1.326288
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.352234241487 0.00000000 0.00000000
C 2 1 0 1.456506033122 124.48641789 0.00000000
C 3 2 1 1.352243919280 124.44961954 180.00193870
H 1 2 3 1.100319964606 121.72073141 179.99861440
H 1 2 3 1.102776121763 121.14660215 0.00000000
H 2 1 3 1.105486563840 119.24918439 179.99923858
H 3 2 1 1.105489593908 116.27182544 0.00000000
H 4 3 2 1.100371506893 121.67967758 180.00073584
H 4 3 2 1.102742928007 121.16778020 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.555352385321 0.00000000 0.00000000
C 2 1 0 2.752397515004 124.48641789 0.00000000
C 3 2 1 2.555370673700 124.44961954 180.00193870
H 1 2 3 2.079303392792 121.72073141 179.99861440
H 1 2 3 2.083944857159 121.14660215 0.00000000
H 2 1 3 2.089066850387 119.24918439 179.99923858
H 3 2 1 2.089072576385 116.27182544 0.00000000
H 4 3 2 2.079400793597 121.67967758 180.00073584
H 4 3 2 2.083882130052 121.16778020 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
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 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
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 4H basis set group => 2
Atom 5H basis set group => 2
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H 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 ... 10
Number of basis functions ... 86
Number of shells ... 42
Maximum angular momentum ... 2
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 ... 262
# of shells in Aux-J ... 90
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 42
=> 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 ... 903
Shell pairs after pre-screening ... 884
Total number of primitive shell pairs ... 3151
Primitive shell pairs kept ... 2521
la=0 lb=0: 295 shell pairs
la=1 lb=0: 328 shell pairs
la=1 lb=1: 101 shell pairs
la=2 lb=0: 94 shell pairs
la=2 lb=1: 56 shell pairs
la=2 lb=2: 10 shell pairs
Checking whether 4 symmetric matrices of dimension 86 fit in memory
:Max Core in MB = 4096.00
MB in use = 4.45
MB left = 4091.55
MB needed = 0.11
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792111351752 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.915e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 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
Total number of grid points ... 43800
Total number of batches ... 690
Average number of points per batch ... 63
Average number of grid points per atom ... 4380
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 12.1 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 .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 262
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 30
Basis Dimension Dim .... 86
Nuclear Repulsion ENuc .... 102.7921113518 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 .... 1
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: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 6.7 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -155.6589843530579458 0.00e+00 4.88e-05 1.39e-04 3.03e-05 0.0
*** Restarting incremental Fock matrix formation ***
2 -155.6589844308641375 -7.78e-08 3.78e-05 1.78e-04 3.62e-05 0.0
3 -155.6589843260200325 1.05e-07 2.69e-05 1.54e-04 1.39e-04 0.0
4 -155.6589844504345876 -1.24e-07 1.04e-05 4.29e-05 1.05e-05 0.0
5 -155.6589844475541611 2.88e-09 6.42e-06 3.19e-05 1.76e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -155.65898445232128 Eh -4235.69631 eV
Components:
Nuclear Repulsion : 102.79211135175248 Eh 2797.11555 eV
Electronic Energy : -258.45109580407376 Eh -7032.81186 eV
One Electron Energy: -411.39504602390463 Eh -11194.62833 eV
Two Electron Energy: 152.94395021983087 Eh 4161.81647 eV
Virial components:
Potential Energy : -309.41556758014383 Eh -8419.62564 eV
Kinetic Energy : 153.75658312782252 Eh 4183.92933 eV
Virial Ratio : 2.01237281218013
DFT components:
N(Alpha) : 14.999993599578 electrons
N(Beta) : 14.999993599578 electrons
N(Total) : 29.999987199156 electrons
E(X) : -22.614403745577 Eh
E(C) : -0.958274000209 Eh
E(XC) : -23.572677745786 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.8804e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1904e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.4226e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.8556e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7621e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8362e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.906481 -269.5690
1 2.0000 -9.906452 -269.5683
2 2.0000 -9.900492 -269.4061
3 2.0000 -9.900455 -269.4051
4 2.0000 -0.721235 -19.6258
5 2.0000 -0.652654 -17.7596
6 2.0000 -0.537458 -14.6250
7 2.0000 -0.488051 -13.2805
8 2.0000 -0.412520 -11.2252
9 2.0000 -0.409286 -11.1372
10 2.0000 -0.345322 -9.3967
11 2.0000 -0.337490 -9.1836
12 2.0000 -0.301679 -8.2091
13 2.0000 -0.291309 -7.9269
14 2.0000 -0.209198 -5.6926
15 0.0000 -0.065220 -1.7747
16 0.0000 0.032498 0.8843
17 0.0000 0.054537 1.4840
18 0.0000 0.064658 1.7594
19 0.0000 0.070920 1.9298
20 0.0000 0.113327 3.0838
21 0.0000 0.135075 3.6756
22 0.0000 0.136042 3.7019
23 0.0000 0.255084 6.9412
24 0.0000 0.282427 7.6852
25 0.0000 0.328947 8.9511
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.053142
1 C : -0.019030
2 C : -0.018893
3 C : -0.053111
4 H : 0.037222
5 H : 0.029745
6 H : 0.005073
7 H : 0.005105
8 H : 0.037227
9 H : 0.029804
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.138940 s : 3.138940
pz : 0.976269 p : 2.891830
px : 0.962204
py : 0.953357
dz2 : 0.001639 d : 0.022372
dxz : 0.005037
dyz : 0.002626
dx2y2 : 0.006878
dxy : 0.006192
1 C s : 3.150863 s : 3.150863
pz : 0.954785 p : 2.835648
px : 0.941619
py : 0.939244
dz2 : 0.002802 d : 0.032520
dxz : 0.008009
dyz : 0.003621
dx2y2 : 0.009527
dxy : 0.008562
2 C s : 3.150826 s : 3.150826
pz : 0.954736 p : 2.835550
px : 0.941665
py : 0.939148
dz2 : 0.002803 d : 0.032518
dxz : 0.008006
dyz : 0.003622
dx2y2 : 0.009526
dxy : 0.008561
3 C s : 3.138964 s : 3.138964
pz : 0.976198 p : 2.891776
px : 0.962331
py : 0.953247
dz2 : 0.001640 d : 0.022371
dxz : 0.005037
dyz : 0.002626
dx2y2 : 0.006876
dxy : 0.006192
4 H s : 0.939646 s : 0.939646
pz : 0.005902 p : 0.023132
px : 0.011036
py : 0.006194
5 H s : 0.947131 s : 0.947131
pz : 0.007864 p : 0.023124
px : 0.004362
py : 0.010898
6 H s : 0.972739 s : 0.972739
pz : 0.007658 p : 0.022188
px : 0.003649
py : 0.010881
7 H s : 0.972708 s : 0.972708
pz : 0.007658 p : 0.022187
px : 0.003647
py : 0.010882
8 H s : 0.939643 s : 0.939643
pz : 0.005901 p : 0.023130
px : 0.011036
py : 0.006193
9 H s : 0.947071 s : 0.947071
pz : 0.007865 p : 0.023126
px : 0.004360
py : 0.010900
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.054668
1 C : -0.036163
2 C : -0.036131
3 C : -0.054634
4 H : 0.030439
5 H : 0.027400
6 H : 0.032933
7 H : 0.032946
8 H : 0.030452
9 H : 0.027426
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.900873 s : 2.900873
pz : 1.002214 p : 3.091092
px : 1.061630
py : 1.027248
dz2 : 0.004646 d : 0.062702
dxz : 0.012650
dyz : 0.007331
dx2y2 : 0.020326
dxy : 0.017749
1 C s : 2.881520 s : 2.881520
pz : 0.983871 p : 3.067010
px : 1.064343
py : 1.018796
dz2 : 0.007135 d : 0.087633
dxz : 0.019770
dyz : 0.009388
dx2y2 : 0.027277
dxy : 0.024064
2 C s : 2.881526 s : 2.881526
pz : 0.983864 p : 3.066978
px : 1.064314
py : 1.018801
dz2 : 0.007135 d : 0.087627
dxz : 0.019767
dyz : 0.009389
dx2y2 : 0.027270
dxy : 0.024067
3 C s : 2.900892 s : 2.900892
pz : 1.002179 p : 3.091044
px : 1.061637
py : 1.027228
dz2 : 0.004647 d : 0.062699
dxz : 0.012648
dyz : 0.007332
dx2y2 : 0.020320
dxy : 0.017752
4 H s : 0.902118 s : 0.902118
pz : 0.017378 p : 0.067443
px : 0.032058
py : 0.018007
5 H s : 0.905344 s : 0.905344
pz : 0.023633 p : 0.067256
px : 0.010663
py : 0.032959
6 H s : 0.902673 s : 0.902673
pz : 0.022178 p : 0.064394
px : 0.010263
py : 0.031953
7 H s : 0.902660 s : 0.902660
pz : 0.022177 p : 0.064394
px : 0.010263
py : 0.031954
8 H s : 0.902113 s : 0.902113
pz : 0.017376 p : 0.067435
px : 0.032054
py : 0.018005
9 H s : 0.905310 s : 0.905310
pz : 0.023636 p : 0.067264
px : 0.010664
py : 0.032964
*****************************
* 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 6.0531 6.0000 -0.0531 3.9193 3.9193 -0.0000
1 C 6.0190 6.0000 -0.0190 4.0242 4.0242 -0.0000
2 C 6.0189 6.0000 -0.0189 4.0239 4.0239 -0.0000
3 C 6.0531 6.0000 -0.0531 3.9193 3.9193 -0.0000
4 H 0.9628 1.0000 0.0372 0.9745 0.9745 0.0000
5 H 0.9703 1.0000 0.0297 0.9833 0.9833 -0.0000
6 H 0.9949 1.0000 0.0051 0.9860 0.9860 -0.0000
7 H 0.9949 1.0000 0.0051 0.9860 0.9860 0.0000
8 H 0.9628 1.0000 0.0372 0.9745 0.9745 -0.0000
9 H 0.9702 1.0000 0.0298 0.9833 0.9833 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8847 B( 0-C , 3-C ) : 0.1533 B( 0-C , 4-H ) : 0.9447
B( 0-C , 5-H ) : 0.9478 B( 1-C , 2-C ) : 1.1487 B( 1-C , 6-H ) : 0.9545
B( 2-C , 3-C ) : 1.8846 B( 2-C , 7-H ) : 0.9545 B( 3-C , 8-H ) : 0.9446
B( 3-C , 9-H ) : 0.9479
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.572 sec
Sum of individual times .... 0.539 sec ( 94.3%)
SCF preparation .... 0.374 sec ( 65.3%)
Fock matrix formation .... 0.135 sec ( 23.6%)
Startup .... 0.001 sec ( 0.6% of F)
Split-RI-J .... 0.033 sec ( 24.3% of F)
XC integration .... 0.114 sec ( 84.4% of F)
Basis function eval. .... 0.029 sec ( 25.8% of XC)
Density eval. .... 0.012 sec ( 10.4% of XC)
XC-Functional eval. .... 0.008 sec ( 6.8% of XC)
XC-Potential eval. .... 0.016 sec ( 13.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.3%)
Population analysis .... 0.011 sec ( 2.0%)
Orbital Transformation .... 0.002 sec ( 0.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.003 sec ( 0.4%)
SOSCF solution .... 0.010 sec ( 1.8%)
Finished LeanSCF after 0.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 6.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.005722233
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -155.664706685695
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 10
Number of basis functions ... 86
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 ... -0.000053 -0.000037 -0.000021
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 ... NO ( 0 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 : -155.6589844523212776 Eh
Basis : AO
X Y Z
Electronic contribution: -0.000456893 -0.000196105 -0.000125663
Nuclear contribution : 0.000289879 0.000201835 0.000115053
-----------------------------------------
Total Dipole Moment : -0.000167013 0.000005730 -0.000010610
-----------------------------------------
Magnitude (a.u.) : 0.000167448
Magnitude (Debye) : 0.000425619
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 1.387982 0.145252 0.131491
Rotational constants in MHz : 41610.649736 4354.533787 3942.004934
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.000167 -0.000012 -0.000005
x,y,z [Debye]: -0.000424 -0.000031 -0.000012
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 4.9 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.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. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
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 ... 22.257 sec (= 0.371 min)
Startup calculation ... 5.595 sec (= 0.093 min) 25.1 %
SCF iterations ... 10.974 sec (= 0.183 min) 49.3 %
Property calculations ... 0.620 sec (= 0.010 min) 2.8 %
SCF Gradient evaluation ... 5.039 sec (= 0.084 min) 22.6 %
Geometry relaxation ... 0.029 sec (= 0.000 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 607 msec
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