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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 11:50:08 2026
* Host name: algochem-pc1
* Process ID: 16215
* Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd
***********************************
***************************************
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 .... 63
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,O 0) 1.2600 0.902038
2. B(C 2,C 1) 1.4767 0.454319
3. B(C 3,C 2) 1.3772 0.654869
4. B(C 4,C 3) 1.3793 0.649749
5. B(C 5,C 4) 1.3812 0.645348
6. B(C 6,C 5) 1.3782 0.652524
7. B(C 7,C 2) 1.3802 0.647640
8. B(C 7,C 6) 1.3809 0.645952
9. B(H 8,C 1) 1.0809 0.372328
10. B(H 9,C 3) 1.0716 0.385282
11. B(H 10,C 4) 1.0973 0.350626
12. B(H 11,C 5) 1.1025 0.343946
13. B(H 12,C 6) 1.0891 0.361262
14. B(H 13,C 7) 1.0818 0.371138
15. A(C 2,C 1,H 8) 116.6969 0.336841
16. A(O 0,C 1,C 2) 119.4210 0.436221
17. A(O 0,C 1,H 8) 123.8821 0.376080
18. A(C 1,C 2,C 7) 119.6762 0.413808
19. A(C 1,C 2,C 3) 122.0525 0.414625
20. A(C 3,C 2,C 7) 118.2713 0.441832
21. A(C 2,C 3,H 9) 120.1676 0.360317
22. A(C 2,C 3,C 4) 118.8603 0.442092
23. A(C 4,C 3,H 9) 120.9721 0.359835
24. A(C 5,C 4,H 10) 121.2928 0.353711
25. A(C 3,C 4,H 10) 115.9178 0.354119
26. A(C 3,C 4,C 5) 122.7894 0.440923
27. A(C 4,C 5,C 6) 118.4990 0.441263
28. A(C 6,C 5,H 11) 120.5772 0.353222
29. A(C 4,C 5,H 11) 120.9238 0.352561
30. A(C 7,C 6,H 12) 121.9523 0.355564
31. A(C 5,C 6,H 12) 119.5195 0.356175
32. A(C 5,C 6,C 7) 118.5282 0.441337
33. A(C 6,C 7,H 13) 117.4042 0.357196
34. A(C 2,C 7,H 13) 119.5440 0.357355
35. A(C 2,C 7,C 6) 123.0518 0.440739
36. D(C 3,C 2,C 1,O 0) 179.9998 0.014065
37. D(C 7,C 2,C 1,O 0) -0.0003 0.014065
38. D(C 3,C 2,C 1,H 8) -0.0000 0.014065
39. D(C 7,C 2,C 1,H 8) 179.9999 0.014065
40. D(C 4,C 3,C 2,C 7) 0.0000 0.029891
41. D(H 9,C 3,C 2,C 1) -0.0001 0.029891
42. D(H 9,C 3,C 2,C 7) 180.0000 0.029891
43. D(C 4,C 3,C 2,C 1) 180.0000 0.029891
44. D(H 10,C 4,C 3,H 9) -0.0002 0.029393
45. D(H 10,C 4,C 3,C 2) 179.9998 0.029393
46. D(C 5,C 4,C 3,H 9) 180.0000 0.029393
47. D(C 5,C 4,C 3,C 2) -0.0001 0.029393
48. D(H 11,C 5,C 4,C 3) -180.0000 0.028969
49. D(C 6,C 5,C 4,H 10) -179.9998 0.028969
50. D(C 6,C 5,C 4,C 3) 0.0001 0.028969
51. D(H 11,C 5,C 4,H 10) 0.0002 0.028969
52. D(H 12,C 6,C 5,H 11) 0.0001 0.029663
53. D(H 12,C 6,C 5,C 4) -180.0000 0.029663
54. D(C 7,C 6,C 5,H 11) -180.0000 0.029663
55. D(C 7,C 6,C 5,C 4) -0.0000 0.029663
56. D(H 13,C 7,C 6,H 12) -0.0000 0.029027
57. D(C 2,C 7,C 6,H 12) 179.9999 0.029027
58. D(C 2,C 7,C 6,C 5) -0.0000 0.029027
59. D(H 13,C 7,C 2,C 3) 179.9999 0.029189
60. D(H 13,C 7,C 2,C 1) -0.0000 0.029189
61. D(H 13,C 7,C 6,C 5) -180.0000 0.029027
62. D(C 6,C 7,C 2,C 3) 0.0000 0.029189
63. D(C 6,C 7,C 2,C 1) -179.9999 0.029189
-----------------------------------------------------------------
Number of atoms .... 14
Number of degrees of freedom .... 63
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.827276 1.307298 -0.483303
C 2.319864 0.157938 -0.387410
C 0.869431 0.023247 -0.144833
C 0.258481 -1.205759 -0.030928
C -1.101226 -1.254887 0.195704
C -1.881243 -0.121201 0.314094
C -1.273014 1.110286 0.200617
C 0.088421 1.155053 -0.026260
H 2.885283 -0.759377 -0.472271
H 0.835869 -2.104299 -0.117969
H -1.537718 -2.258192 0.278332
H -2.966149 -0.196315 0.495283
H -1.872302 2.015179 0.291238
H 0.547029 2.131028 -0.112296
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.342777 2.470435 -0.913310
1 C 6.0000 0 12.011 4.383908 0.298460 -0.732099
2 C 6.0000 0 12.011 1.642986 0.043930 -0.273695
3 C 6.0000 0 12.011 0.488458 -2.278554 -0.058445
4 C 6.0000 0 12.011 -2.081016 -2.371393 0.369827
5 C 6.0000 0 12.011 -3.555034 -0.229037 0.593552
6 C 6.0000 0 12.011 -2.405648 2.098136 0.379111
7 C 6.0000 0 12.011 0.167091 2.182734 -0.049624
8 H 1.0000 0 1.008 5.452395 -1.435015 -0.892463
9 H 1.0000 0 1.008 1.579563 -3.976549 -0.222929
10 H 1.0000 0 1.008 -2.905866 -4.267364 0.525971
11 H 1.0000 0 1.008 -5.605209 -0.370982 0.935949
12 H 1.0000 0 1.008 -3.538138 3.808136 0.550360
13 H 1.0000 0 1.008 1.033735 4.027059 -0.212209
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.260036037101 0.00000000 0.00000000
C 2 1 0 1.476733271075 119.42100158 0.00000000
C 3 2 1 1.377203688479 122.05246602 179.99975643
C 4 3 2 1.379339968846 118.86029790 179.99999618
C 5 4 3 1.381190305130 122.78943556 0.00000000
C 6 5 4 1.378179878368 118.49899582 0.00000000
C 3 2 1 1.380224980960 119.67624440 0.00000000
H 2 1 3 1.080910192434 123.88207472 179.99977104
H 4 3 2 1.071600284539 120.16760194 0.00000000
H 5 4 3 1.097257296842 115.91777062 179.99976590
H 6 5 4 1.102493807490 120.92383681 180.00004842
H 7 6 5 1.089123323611 119.51950073 180.00004298
H 8 3 2 1.081781258659 119.54396760 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.381123028992 0.00000000 0.00000000
C 2 1 0 2.790621455181 119.42100158 0.00000000
C 3 2 1 2.602537801852 122.05246602 179.99975643
C 4 3 2 2.606574786691 118.86029790 179.99999618
C 5 4 3 2.610071415523 122.78943556 0.00000000
C 6 5 4 2.604382533397 118.49899582 0.00000000
C 3 2 1 2.608247217210 119.67624440 0.00000000
H 2 1 3 2.042624239064 123.88207472 179.99977104
H 4 3 2 2.025031062812 120.16760194 0.00000000
H 5 4 3 2.073515789478 115.91777062 179.99976590
H 6 5 4 2.083411360500 120.92383681 180.00004842
H 7 6 5 2.058144807691 119.51950073 180.00004298
H 8 3 2 2.044270315673 119.54396760 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8H basis set group => 3
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8H basis set group => 3
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2101
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5755
la=0 lb=0: 629 shell pairs
la=1 lb=0: 758 shell pairs
la=1 lb=1: 243 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 168 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.05
MB left = 4089.95
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 323.176153102244 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.645e-04
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 ... 0.004 sec
Total time needed ... 0.006 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 ... 67547
Total number of batches ... 1060
Average number of points per batch ... 63
Average number of grid points per atom ... 4825
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... 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 .... 458
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 56
Basis Dimension Dim .... 142
Nuclear Repulsion ENuc .... 323.1761531022 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 ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 55.996894283
EX = -45.693398332
EC = -1.850879281
EX+EC = -47.544277614
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: 8.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -344.7231876313285852 0.00e+00 1.52e-02 1.54e-01 2.33e-01 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.094) - skipping pre-diagonalization
Will do a full diagonalization
2 -344.8056989777135755 -8.25e-02 8.26e-03 6.64e-02 6.04e-02 0.700 0.1
***Turning on AO-DIIS***
3 -344.8321719609921843 -2.65e-02 3.28e-03 1.31e-02 2.13e-02 0.700 0.1
4 -344.8490471649375309 -1.69e-02 5.80e-03 2.54e-02 1.66e-02 0.000 0.1
5 -344.8873113297914301 -3.83e-02 1.38e-03 7.87e-03 5.28e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -344.8876388675915337 -3.28e-04 5.89e-04 3.62e-03 1.86e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -344.8876630431339549 -2.42e-05 4.54e-04 3.79e-03 5.08e-04 0.1
8 -344.8876484278975454 1.46e-05 2.93e-04 3.44e-03 1.38e-03 0.1
9 -344.8876663390543058 -1.79e-05 1.59e-04 1.13e-03 1.50e-04 0.1
10 -344.8876650544332847 1.28e-06 8.36e-05 5.80e-04 2.16e-04 0.1
11 -344.8876669882099009 -1.93e-06 5.17e-05 3.29e-04 4.98e-05 0.1
12 -344.8876667905746558 1.98e-07 3.12e-05 2.33e-04 9.85e-05 0.1
13 -344.8876670699623332 -2.79e-07 1.11e-05 5.85e-05 1.18e-05 0.1
14 -344.8876670598825172 1.01e-08 6.23e-06 4.05e-05 1.71e-05 0.1
15 -344.8876670730942919 -1.32e-08 1.81e-06 1.28e-05 2.15e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.88766706984603 Eh -9384.87054 eV
Components:
Nuclear Repulsion : 323.17615310224375 Eh 8794.07021 eV
Electronic Energy : -668.06382017208978 Eh -18178.94075 eV
One Electron Energy: -1106.61763669083211 Eh -30112.59679 eV
Two Electron Energy: 438.55381651874234 Eh 11933.65604 eV
Virial components:
Potential Energy : -686.69696656362737 Eh -18685.97444 eV
Kinetic Energy : 341.80929949378134 Eh 9301.10390 eV
Virial Ratio : 2.00900609661769
DFT components:
N(Alpha) : 28.000013641625 electrons
N(Beta) : 28.000013641625 electrons
N(Total) : 56.000027283251 electrons
E(X) : -46.455108180095 Eh
E(C) : -1.864778146182 Eh
E(XC) : -48.319886326277 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3212e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2828e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8067e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8611e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.1450e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.4326e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.752742 -510.2881
1 2.0000 -9.979015 -271.5428
2 2.0000 -9.916320 -269.8368
3 2.0000 -9.913664 -269.7645
4 2.0000 -9.911537 -269.7066
5 2.0000 -9.910548 -269.6797
6 2.0000 -9.910144 -269.6687
7 2.0000 -9.906870 -269.5796
8 2.0000 -0.920691 -25.0533
9 2.0000 -0.796847 -21.6833
10 2.0000 -0.702018 -19.1029
11 2.0000 -0.684270 -18.6199
12 2.0000 -0.591288 -16.0898
13 2.0000 -0.557820 -15.1790
14 2.0000 -0.520582 -14.1657
15 2.0000 -0.478170 -13.0117
16 2.0000 -0.433493 -11.7959
17 2.0000 -0.409571 -11.1450
18 2.0000 -0.399847 -10.8804
19 2.0000 -0.380952 -10.3662
20 2.0000 -0.369249 -10.0478
21 2.0000 -0.368399 -10.0246
22 2.0000 -0.328465 -8.9380
23 2.0000 -0.326363 -8.8808
24 2.0000 -0.306961 -8.3528
25 2.0000 -0.250372 -6.8130
26 2.0000 -0.243027 -6.6131
27 2.0000 -0.209108 -5.6901
28 0.0000 -0.103352 -2.8124
29 0.0000 -0.049527 -1.3477
30 0.0000 -0.008527 -0.2320
31 0.0000 0.033482 0.9111
32 0.0000 0.058980 1.6049
33 0.0000 0.087011 2.3677
34 0.0000 0.092542 2.5182
35 0.0000 0.112272 3.0551
36 0.0000 0.124598 3.3905
37 0.0000 0.130966 3.5638
38 0.0000 0.192311 5.2330
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.202922
1 C : 0.180083
2 C : 0.002635
3 C : 0.005423
4 C : 0.015711
5 C : 0.028445
6 C : 0.017209
7 C : 0.012218
8 H : -0.019284
9 H : -0.027423
10 H : -0.004634
11 H : 0.003177
12 H : -0.004088
13 H : -0.006552
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.788873 s : 3.788873
pz : 1.290566 p : 4.398695
px : 1.729869
py : 1.378260
dz2 : 0.001706 d : 0.015354
dxz : 0.000846
dyz : 0.004019
dx2y2 : 0.004290
dxy : 0.004494
1 C s : 3.158197 s : 3.158197
pz : 0.807288 p : 2.586519
px : 0.925008
py : 0.854222
dz2 : 0.004240 d : 0.075201
dxz : 0.006357
dyz : 0.010325
dx2y2 : 0.027979
dxy : 0.026300
2 C s : 3.045167 s : 3.045167
pz : 1.000896 p : 2.912696
px : 0.935470
py : 0.976330
dz2 : 0.002903 d : 0.039502
dxz : 0.004146
dyz : 0.006976
dx2y2 : 0.013867
dxy : 0.011609
3 C s : 3.221818 s : 3.221818
pz : 0.963756 p : 2.738735
px : 0.899139
py : 0.875840
dz2 : 0.002465 d : 0.034023
dxz : 0.005271
dyz : 0.003845
dx2y2 : 0.009870
dxy : 0.012572
4 C s : 3.154549 s : 3.154549
pz : 0.983222 p : 2.796286
px : 0.949975
py : 0.863089
dz2 : 0.002433 d : 0.033453
dxz : 0.005411
dyz : 0.003268
dx2y2 : 0.011259
dxy : 0.011083
5 C s : 3.172993 s : 3.172993
pz : 0.952843 p : 2.764532
px : 0.837791
py : 0.973897
dz2 : 0.002208 d : 0.034030
dxz : 0.002698
dyz : 0.006586
dx2y2 : 0.012361
dxy : 0.010176
6 C s : 3.173648 s : 3.173648
pz : 0.977068 p : 2.775268
px : 0.927479
py : 0.870722
dz2 : 0.002378 d : 0.033875
dxz : 0.004801
dyz : 0.003870
dx2y2 : 0.010190
dxy : 0.012636
7 C s : 3.238602 s : 3.238602
pz : 0.926875 p : 2.715958
px : 0.900136
py : 0.888947
dz2 : 0.002425 d : 0.033222
dxz : 0.005603
dyz : 0.003316
dx2y2 : 0.010448
dxy : 0.011431
8 H s : 0.998233 s : 0.998233
pz : 0.003113 p : 0.021051
px : 0.006819
py : 0.011119
9 H s : 1.003514 s : 1.003514
pz : 0.005202 p : 0.023909
px : 0.007003
py : 0.011704
10 H s : 0.981875 s : 0.981875
pz : 0.004922 p : 0.022759
px : 0.005561
py : 0.012275
11 H s : 0.974571 s : 0.974571
pz : 0.004819 p : 0.022252
px : 0.013897
py : 0.003535
12 H s : 0.981182 s : 0.981182
pz : 0.004868 p : 0.022906
px : 0.006820
py : 0.011218
13 H s : 0.982554 s : 0.982554
pz : 0.004657 p : 0.023998
px : 0.006776
py : 0.012565
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.147662
1 C : 0.117602
2 C : -0.082573
3 C : -0.005936
4 C : -0.026241
5 C : -0.010188
6 C : -0.022064
7 C : 0.015939
8 H : -0.004037
9 H : 0.027262
10 H : 0.032993
11 H : 0.036987
12 H : 0.034525
13 H : 0.033393
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.590320 s : 3.590320
pz : 1.288647 p : 4.530772
px : 1.742302
py : 1.499823
dz2 : 0.003735 d : 0.026570
dxz : 0.001055
dyz : 0.005010
dx2y2 : 0.007978
dxy : 0.008793
1 C s : 2.895438 s : 2.895438
pz : 0.794689 p : 2.807876
px : 1.019371
py : 0.993817
dz2 : 0.010812 d : 0.179084
dxz : 0.012808
dyz : 0.018783
dx2y2 : 0.073951
dxy : 0.062730
2 C s : 2.857172 s : 2.857172
pz : 0.978249 p : 3.114164
px : 1.051100
py : 1.084815
dz2 : 0.008330 d : 0.111238
dxz : 0.008729
dyz : 0.015366
dx2y2 : 0.042102
dxy : 0.036711
3 C s : 2.850511 s : 2.850511
pz : 0.950313 p : 3.060942
px : 1.059250
py : 1.051378
dz2 : 0.006554 d : 0.094483
dxz : 0.011695
dyz : 0.008055
dx2y2 : 0.031058
dxy : 0.037121
4 C s : 2.856954 s : 2.856954
pz : 0.970347 p : 3.077405
px : 1.063064
py : 1.043994
dz2 : 0.006390 d : 0.091882
dxz : 0.012179
dyz : 0.006515
dx2y2 : 0.033605
dxy : 0.033192
5 C s : 2.862746 s : 2.862746
pz : 0.940140 p : 3.055093
px : 1.036940
py : 1.078013
dz2 : 0.005982 d : 0.092349
dxz : 0.004934
dyz : 0.014644
dx2y2 : 0.035813
dxy : 0.030976
6 C s : 2.856593 s : 2.856593
pz : 0.960832 p : 3.072860
px : 1.061242
py : 1.050786
dz2 : 0.006342 d : 0.092611
dxz : 0.010558
dyz : 0.007835
dx2y2 : 0.031042
dxy : 0.036833
7 C s : 2.853868 s : 2.853868
pz : 0.924885 p : 3.038374
px : 1.057115
py : 1.056374
dz2 : 0.006362 d : 0.091819
dxz : 0.012343
dyz : 0.006772
dx2y2 : 0.032042
dxy : 0.034300
8 H s : 0.932379 s : 0.932379
pz : 0.010349 p : 0.071658
px : 0.022126
py : 0.039182
9 H s : 0.900745 s : 0.900745
pz : 0.015341 p : 0.071993
px : 0.021855
py : 0.034797
10 H s : 0.900255 s : 0.900255
pz : 0.014147 p : 0.066752
px : 0.016267
py : 0.036338
11 H s : 0.897413 s : 0.897413
pz : 0.013750 p : 0.065600
px : 0.040647
py : 0.011203
12 H s : 0.897626 s : 0.897626
pz : 0.014146 p : 0.067849
px : 0.020697
py : 0.033007
13 H s : 0.893773 s : 0.893773
pz : 0.013840 p : 0.072834
px : 0.020661
py : 0.038333
*****************************
* 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 O 8.2029 8.0000 -0.2029 2.2639 2.2639 0.0000
1 C 5.8199 6.0000 0.1801 4.0334 4.0334 0.0000
2 C 5.9974 6.0000 0.0026 3.7161 3.7161 -0.0000
3 C 5.9946 6.0000 0.0054 3.8294 3.8294 -0.0000
4 C 5.9843 6.0000 0.0157 3.8451 3.8451 -0.0000
5 C 5.9716 6.0000 0.0284 3.7988 3.7988 -0.0000
6 C 5.9828 6.0000 0.0172 3.8160 3.8160 0.0000
7 C 5.9878 6.0000 0.0122 3.8615 3.8615 0.0000
8 H 1.0193 1.0000 -0.0193 0.9817 0.9817 0.0000
9 H 1.0274 1.0000 -0.0274 0.9872 0.9872 0.0000
10 H 1.0046 1.0000 -0.0046 0.9781 0.9781 0.0000
11 H 0.9968 1.0000 0.0032 0.9780 0.9780 -0.0000
12 H 1.0041 1.0000 -0.0041 0.9786 0.9786 0.0000
13 H 1.0066 1.0000 -0.0066 1.0164 1.0164 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 2.0832 B( 1-C , 2-C ) : 1.0064 B( 1-C , 8-H ) : 0.9422
B( 2-C , 3-C ) : 1.3218 B( 2-C , 7-C ) : 1.3547 B( 3-C , 4-C ) : 1.3984
B( 3-C , 9-H ) : 0.9899 B( 4-C , 5-C ) : 1.3717 B( 4-C , 10-H ) : 0.9753
B( 5-C , 6-C ) : 1.3515 B( 5-C , 11-H ) : 0.9827 B( 6-C , 7-C ) : 1.3893
B( 6-C , 12-H ) : 0.9877 B( 7-C , 13-H ) : 0.9816
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.653 sec
Sum of individual times .... 1.589 sec ( 96.1%)
SCF preparation .... 0.375 sec ( 22.7%)
Fock matrix formation .... 1.051 sec ( 63.6%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.322 sec ( 30.7% of F)
XC integration .... 0.725 sec ( 69.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.213 sec ( 29.4% of XC)
Density eval. .... 0.107 sec ( 14.7% of XC)
XC-Functional eval. .... 0.040 sec ( 5.5% of XC)
XC-Potential eval. .... 0.150 sec ( 20.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.014 sec ( 0.9%)
Total Energy calculation .... 0.009 sec ( 0.5%)
Population analysis .... 0.005 sec ( 0.3%)
Orbital Transformation .... 0.008 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.036 sec ( 2.2%)
SOSCF solution .... 0.091 sec ( 5.5%)
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.014116971
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.901784041034
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000318663 0.000146495 -0.000054465
2 C : 0.000384952 0.000003869 -0.000064062
3 C : 0.000163420 -0.000003997 -0.000027139
4 C : 0.000006446 -0.000289821 0.000001827
5 C : -0.000204311 -0.000250858 0.000036489
6 C : -0.000307166 -0.000016466 0.000051251
7 C : -0.000271919 0.000221201 0.000043012
8 C : -0.000035586 0.000218149 0.000003737
9 H : 0.000113140 -0.000002059 -0.000018796
10 H : 0.000031909 -0.000124549 -0.000004061
11 H : -0.000054681 -0.000100271 0.000010097
12 H : -0.000105688 -0.000005640 0.000017634
13 H : -0.000071759 0.000091813 0.000011016
14 H : 0.000032581 0.000112135 -0.000006540
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 ... 0.0009210675
RMS gradient ... 0.0001421238
MAX gradient ... 0.0003849523
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.006395929 0.049739668 -0.001583011
2 C : 0.005653864 -0.079767701 -0.000119154
3 C : -0.020563379 0.000837128 0.003405300
4 C : 0.003948693 0.001899241 -0.000683371
5 C : 0.010007333 0.033673907 -0.002002410
6 C : 0.020353322 0.006474131 -0.003441129
7 C : 0.002551764 -0.007707357 -0.000340086
8 C : 0.004694303 -0.030341150 -0.000479813
9 H : -0.017990081 0.021942567 0.002771390
10 H : -0.010530674 0.018726183 0.001565503
11 H : 0.006352598 0.001113030 -0.001070627
12 H : -0.001155748 0.001343670 0.000179688
13 H : 0.001249281 -0.008212000 -0.000124957
14 H : -0.010967206 -0.009721318 0.001922676
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000359202 0.0000739141 -0.0002030442
Norm of the Cartesian gradient ... 0.1170142652
RMS gradient ... 0.0180556931
MAX gradient ... 0.0797677005
-------
TIMINGS
-------
Total SCF gradient time .... 0.383 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.010 sec ( 2.6%)
RI-J Coulomb gradient .... 0.090 sec ( 23.4%)
XC gradient .... 0.250 sec ( 65.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.901784041 Eh
Current gradient norm .... 0.117014265 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 .... 0.985009354
Lowest eigenvalues of augmented Hessian:
-0.016484493 0.014065284 0.014065308 0.024611517 0.029104593
Length of the computed step .... 0.175126191
The final length of the internal step .... 0.175126191
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0220638262
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0411749351 RMS(Int)= 2.7422575120
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0124396277 0.0001000000 NO
MAX gradient 0.0480699901 0.0003000000 NO
RMS step 0.0220638262 0.0020000000 NO
MAX step 0.0726644427 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0385 Max(Angles) 2.70
Max(Dihed) 0.04 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,O 0) 1.2600 0.048070 -0.0277 1.2323
2. B(C 2,C 1) 1.4767 -0.006748 0.0076 1.4843
3. B(C 3,C 2) 1.3772 -0.036496 0.0289 1.4062
4. B(C 4,C 3) 1.3793 -0.022493 0.0179 1.3973
5. B(C 5,C 4) 1.3812 -0.021414 0.0170 1.3982
6. B(C 6,C 5) 1.3782 -0.033234 0.0261 1.4043
7. B(C 7,C 2) 1.3802 -0.027758 0.0222 1.4025
8. B(C 7,C 6) 1.3809 -0.018330 0.0146 1.3955
9. B(H 8,C 1) 1.0809 -0.028253 0.0385 1.1194
10. B(H 9,C 3) 1.0716 -0.021502 0.0283 1.0999
11. B(H 10,C 4) 1.0973 -0.003625 0.0052 1.1025
12. B(H 11,C 5) 1.1025 0.001075 -0.0016 1.1009
13. B(H 12,C 6) 1.0891 -0.007521 0.0105 1.0997
14. B(H 13,C 7) 1.0818 -0.013573 0.0185 1.1003
15. A(C 2,C 1,H 8) 116.70 0.006197 -0.82 115.88
16. A(O 0,C 1,C 2) 119.42 -0.020233 2.70 122.13
17. A(O 0,C 1,H 8) 123.88 0.014036 -1.88 122.00
18. A(C 1,C 2,C 7) 119.68 -0.000665 0.07 119.75
19. A(C 1,C 2,C 3) 122.05 0.004865 -0.66 121.39
20. A(C 3,C 2,C 7) 118.27 -0.004200 0.59 118.86
21. A(C 2,C 3,H 9) 120.17 0.001151 -0.15 120.02
22. A(C 2,C 3,C 4) 118.86 -0.004895 0.70 119.56
23. A(C 4,C 3,H 9) 120.97 0.003744 -0.55 120.43
24. A(C 5,C 4,H 10) 121.29 0.000265 -0.15 121.14
25. A(C 3,C 4,H 10) 115.92 -0.011024 1.60 117.51
26. A(C 3,C 4,C 5) 122.79 0.010759 -1.45 121.34
27. A(C 4,C 5,C 6) 118.50 -0.006467 0.82 119.32
28. A(C 6,C 5,H 11) 120.58 0.001759 -0.18 120.40
29. A(C 4,C 5,H 11) 120.92 0.004708 -0.64 120.29
30. A(C 7,C 6,H 12) 121.95 0.006754 -0.96 120.99
31. A(C 5,C 6,H 12) 119.52 -0.000517 0.16 119.68
32. A(C 5,C 6,C 7) 118.53 -0.006237 0.80 119.33
33. A(C 6,C 7,H 13) 117.40 -0.011506 1.65 119.05
34. A(C 2,C 7,H 13) 119.54 0.000466 -0.19 119.35
35. A(C 2,C 7,C 6) 123.05 0.011040 -1.46 121.60
36. D(C 3,C 2,C 1,O 0) 180.00 -0.000019 0.04 180.04
37. D(C 7,C 2,C 1,O 0) -0.00 -0.000019 0.04 0.04
38. D(C 3,C 2,C 1,H 8) -0.00 -0.000001 0.00 0.00
39. D(C 7,C 2,C 1,H 8) 180.00 -0.000001 0.00 180.00
40. D(C 4,C 3,C 2,C 7) 0.00 0.000000 -0.00 -0.00
41. D(H 9,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00
42. D(H 9,C 3,C 2,C 7) 180.00 -0.000000 0.00 180.00
43. D(C 4,C 3,C 2,C 1) 180.00 0.000001 -0.00 180.00
44. D(H 10,C 4,C 3,H 9) -0.00 -0.000002 0.00 0.00
45. D(H 10,C 4,C 3,C 2) 180.00 -0.000003 0.00 180.00
46. D(C 5,C 4,C 3,H 9) 180.00 -0.000002 0.00 180.00
47. D(C 5,C 4,C 3,C 2) -0.00 -0.000003 0.00 0.00
48. D(H 11,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00
49. D(C 6,C 5,C 4,H 10) -180.00 0.000003 -0.00 -180.00
50. D(C 6,C 5,C 4,C 3) 0.00 0.000003 -0.00 -0.00
51. D(H 11,C 5,C 4,H 10) 0.00 0.000000 -0.00 -0.00
52. D(H 12,C 6,C 5,H 11) 0.00 0.000001 -0.00 -0.00
53. D(H 12,C 6,C 5,C 4) -180.00 -0.000002 0.00 -180.00
54. D(C 7,C 6,C 5,H 11) -180.00 0.000003 -0.00 -180.00
55. D(C 7,C 6,C 5,C 4) -0.00 0.000000 -0.00 -0.00
56. D(H 13,C 7,C 6,H 12) -0.00 0.000002 -0.00 -0.00
57. D(C 2,C 7,C 6,H 12) 180.00 -0.000001 0.00 180.00
58. D(C 2,C 7,C 6,C 5) -0.00 -0.000003 0.00 0.00
59. D(H 13,C 7,C 2,C 3) 180.00 -0.000001 0.00 180.00
60. D(H 13,C 7,C 2,C 1) -0.00 -0.000001 0.00 0.00
61. D(H 13,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00
62. D(C 6,C 7,C 2,C 3) 0.00 0.000003 -0.00 -0.00
63. D(C 6,C 7,C 2,C 1) -180.00 0.000003 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.450 %)
Internal coordinates : 0.000 s ( 1.305 %)
B/P matrices and projection : 0.000 s (35.388 %)
Hessian update/contruction : 0.000 s (10.370 %)
Making the step : 0.000 s (27.774 %)
Converting the step to Cartesian: 0.000 s ( 3.553 %)
Storing new data : 0.000 s ( 1.595 %)
Checking convergence : 0.000 s ( 1.595 %)
Final printing : 0.000 s (16.969 %)
Total time : 0.001 s
Time for energy+gradient : 4.553 s
Time for complete geometry iter : 5.070 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.885498 1.274072 -0.492167
C 2.332592 0.177488 -0.389867
C 0.874140 0.048571 -0.145946
C 0.259296 -1.210802 -0.031041
C -1.116805 -1.287554 0.198673
C -1.899729 -0.135219 0.317312
C -1.290355 1.124817 0.203301
C 0.084085 1.201115 -0.026053
H 2.900505 -0.783365 -0.474764
H 0.860841 -2.127159 -0.121930
H -1.563822 -2.291797 0.283161
H -2.982662 -0.215956 0.498287
H -1.900425 2.035057 0.295657
H 0.556842 2.190731 -0.114626
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.452801 2.407647 -0.930060
1 C 6.0000 0 12.011 4.407959 0.335403 -0.736742
2 C 6.0000 0 12.011 1.651885 0.091785 -0.275798
3 C 6.0000 0 12.011 0.489998 -2.288084 -0.058660
4 C 6.0000 0 12.011 -2.110455 -2.433124 0.375438
5 C 6.0000 0 12.011 -3.589967 -0.255527 0.599633
6 C 6.0000 0 12.011 -2.438418 2.125596 0.384183
7 C 6.0000 0 12.011 0.158898 2.269778 -0.049232
8 H 1.0000 0 1.008 5.481161 -1.480346 -0.897175
9 H 1.0000 0 1.008 1.626753 -4.019748 -0.230414
10 H 1.0000 0 1.008 -2.955195 -4.330868 0.535097
11 H 1.0000 0 1.008 -5.636413 -0.408098 0.941626
12 H 1.0000 0 1.008 -3.591282 3.845701 0.558711
13 H 1.0000 0 1.008 1.052279 4.139883 -0.216611
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.232342050891 0.00000000 0.00000000
C 2 1 0 1.484317409982 122.12520147 0.00000000
C 3 2 1 1.406148907060 121.38927160 180.03627945
C 4 3 2 1.397251752889 119.55548716 179.99926022
C 5 4 3 1.398184616835 121.34293201 0.00000000
C 6 5 4 1.404288446774 119.31619111 0.00000000
C 7 6 5 1.395532260790 119.32604242 0.00000000
H 2 1 3 1.119362559358 121.99889924 180.03575992
H 4 3 2 1.099921764649 120.01748320 0.00000000
H 5 4 3 1.102482104250 117.51375220 180.00345992
H 6 5 4 1.100915058494 120.28611330 179.99966570
H 7 6 5 1.099659904696 119.68030959 180.00202772
H 8 7 6 1.100311558374 119.04954113 179.99993798
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.328788979500 0.00000000 0.00000000
C 2 1 0 2.804953400676 122.12520147 0.00000000
C 3 2 1 2.657236337857 121.38927160 180.03627945
C 4 3 2 2.640423153102 119.55548716 179.99926022
C 5 4 3 2.642186010479 121.34293201 0.00000000
C 6 5 4 2.653720577432 119.31619111 0.00000000
C 7 6 5 2.637173783945 119.32604242 0.00000000
H 2 1 3 2.115288681752 121.99889924 180.03575992
H 4 3 2 2.078550903925 120.01748320 0.00000000
H 5 4 3 2.083389244582 117.51375220 180.00345992
H 6 5 4 2.080427957264 120.28611330 179.99966570
H 7 6 5 2.078056060329 119.68030959 180.00202772
H 8 7 6 2.079287507315 119.04954113 179.99993798
************************************************************
* 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 ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2100
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5737
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 243 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 168 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.21
MB left = 4089.79
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 319.554593341405 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.057e-04
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 ... 0.002 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 ... 67596
Total number of batches ... 1062
Average number of points per batch ... 63
Average number of grid points per atom ... 4828
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8949075883686533 0.00e+00 2.68e-03 1.92e-02 1.96e-02 0.700 0.1
2 -344.8958608191686039 -9.53e-04 2.25e-03 1.44e-02 1.49e-02 0.700 0.1
***Turning on AO-DIIS***
3 -344.8965215653346945 -6.61e-04 1.62e-03 1.02e-02 1.07e-02 0.700 0.1
4 -344.8969711068004358 -4.50e-04 3.94e-03 2.55e-02 7.51e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -344.8980292273277541 -1.06e-03 2.12e-04 1.56e-03 1.05e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -344.8980334446092115 -4.22e-06 2.52e-04 2.46e-03 3.86e-04 0.1
7 -344.8980213693160408 1.21e-05 2.05e-04 2.22e-03 1.17e-03 0.1
8 -344.8980351748329554 -1.38e-05 1.26e-04 1.13e-03 1.14e-04 0.1
9 -344.8980335877024004 1.59e-06 8.33e-05 6.80e-04 2.81e-04 0.1
10 -344.8980356402817620 -2.05e-06 2.64e-05 1.79e-04 3.44e-05 0.1
11 -344.8980355488571945 9.14e-08 1.83e-05 1.12e-04 7.39e-05 0.1
12 -344.8980356639880824 -1.15e-07 6.44e-06 5.44e-05 1.07e-05 0.1
13 -344.8980356549903377 9.00e-09 3.98e-06 3.55e-05 1.97e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89803566371512 Eh -9385.15268 eV
Components:
Nuclear Repulsion : 319.55459334140477 Eh 8695.52256 eV
Electronic Energy : -664.45262900511989 Eh -18080.67524 eV
One Electron Energy: -1099.41856573063092 Eh -29916.70011 eV
Two Electron Energy: 434.96593672551103 Eh 11836.02487 eV
Virial components:
Potential Energy : -686.33320624697433 Eh -18676.07602 eV
Kinetic Energy : 341.43517058325921 Eh 9290.92333 eV
Virial Ratio : 2.01014208663548
DFT components:
N(Alpha) : 28.000010507566 electrons
N(Beta) : 28.000010507566 electrons
N(Total) : 56.000021015132 electrons
E(X) : -46.369844078016 Eh
E(C) : -1.859081956469 Eh
E(XC) : -48.228926034485 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.9977e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5511e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.9795e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0489e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9657e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1816e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013963133
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.911998796851
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000319562 0.000135182 -0.000054439
2 C : 0.000380820 0.000005617 -0.000063421
3 C : 0.000170196 0.000002387 -0.000028344
4 C : 0.000008633 -0.000296776 0.000001521
5 C : -0.000206573 -0.000262582 0.000036997
6 C : -0.000309303 -0.000021088 0.000051659
7 C : -0.000268537 0.000226662 0.000042384
8 C : -0.000036544 0.000238401 0.000003674
9 H : 0.000111186 -0.000001452 -0.000018480
10 H : 0.000031310 -0.000123766 -0.000003970
11 H : -0.000053436 -0.000098759 0.000009883
12 H : -0.000104830 -0.000006933 0.000017508
13 H : -0.000070269 0.000090747 0.000010777
14 H : 0.000027785 0.000112359 -0.000005748
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 ... 0.0009302653
RMS gradient ... 0.0001435430
MAX gradient ... 0.0003808198
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.001760825 0.017483407 -0.000448653
2 C : 0.000770897 -0.026398139 0.000074052
3 C : -0.002533542 0.005835158 0.000382410
4 C : -0.001604413 -0.002279790 0.000285224
5 C : 0.001074218 0.013781447 -0.000322539
6 C : 0.001596178 -0.001190852 -0.000251615
7 C : 0.001853881 0.003086457 -0.000337843
8 C : 0.003032110 -0.014589467 -0.000351655
9 H : -0.003065286 0.004875131 0.000480451
10 H : -0.000880732 0.001104894 0.000137283
11 H : 0.002923554 -0.002016079 -0.000467346
12 H : -0.000167309 0.000281258 0.000027857
13 H : -0.001058810 -0.001250923 0.000190114
14 H : -0.003701572 0.001277497 0.000602259
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000245690 0.0000455055 -0.0002592482
Norm of the Cartesian gradient ... 0.0393970551
RMS gradient ... 0.0060790976
MAX gradient ... 0.0263981388
-------
TIMINGS
-------
Total SCF gradient time .... 0.392 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 4.3%)
RI-J Coulomb gradient .... 0.099 sec ( 25.3%)
XC gradient .... 0.236 sec ( 60.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.911998797 Eh
Current gradient norm .... 0.039397055 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 .... 0.996969115
Lowest eigenvalues of augmented Hessian:
-0.002073430 0.014065293 0.014065466 0.024611518 0.029104593
Length of the computed step .... 0.078034863
The final length of the internal step .... 0.078034863
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0098314687
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0193385210 RMS(Int)= 1.7700413113
done
Storing new coordinates .... done
The predicted energy change is .... -0.001043028
Previously predicted energy change .... -0.008495030
Actually observed energy change .... -0.010214756
Ratio of predicted to observed change .... 1.202439112
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0102147558 0.0000050000 NO
RMS gradient 0.0035320263 0.0001000000 NO
MAX gradient 0.0163884172 0.0003000000 NO
RMS step 0.0098314687 0.0020000000 NO
MAX step 0.0330137319 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0138 Max(Angles) 1.89
Max(Dihed) 0.10 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,O 0) 1.2323 0.016388 -0.0138 1.2186
2. B(C 2,C 1) 1.4843 -0.000892 0.0016 1.4859
3. B(C 3,C 2) 1.4061 -0.004862 0.0062 1.4124
4. B(C 4,C 3) 1.3973 -0.004266 0.0052 1.4025
5. B(C 5,C 4) 1.3982 -0.004764 0.0057 1.4039
6. B(C 6,C 5) 1.4043 -0.005140 0.0064 1.4106
7. B(C 7,C 2) 1.4025 -0.006320 0.0076 1.4101
8. B(C 7,C 6) 1.3955 -0.002749 0.0035 1.3990
9. B(H 8,C 1) 1.1194 -0.005780 0.0119 1.1313
10. B(H 9,C 3) 1.0999 -0.001413 0.0033 1.1033
11. B(H 10,C 4) 1.1025 0.000616 -0.0011 1.1014
12. B(H 11,C 5) 1.1009 0.000149 -0.0003 1.1006
13. B(H 12,C 6) 1.0997 -0.000433 0.0011 1.1008
14. B(H 13,C 7) 1.1003 -0.000491 0.0014 1.1017
15. A(C 2,C 1,H 8) 115.88 0.004721 -0.94 114.93
16. A(O 0,C 1,C 2) 122.13 -0.009777 1.89 124.02
17. A(O 0,C 1,H 8) 122.00 0.005056 -0.95 121.05
18. A(C 1,C 2,C 7) 119.75 -0.000337 0.06 119.81
19. A(C 1,C 2,C 3) 121.39 0.003048 -0.58 120.81
20. A(C 3,C 2,C 7) 118.86 -0.002711 0.51 119.38
21. A(C 2,C 3,H 9) 120.02 0.001287 -0.25 119.76
22. A(C 2,C 3,C 4) 119.56 -0.002310 0.46 120.02
23. A(C 4,C 3,H 9) 120.43 0.001023 -0.21 120.22
24. A(C 5,C 4,H 10) 121.14 0.001034 -0.30 120.84
25. A(C 3,C 4,H 10) 117.51 -0.006329 1.32 118.83
26. A(C 3,C 4,C 5) 121.34 0.005295 -1.02 120.33
27. A(C 4,C 5,C 6) 119.32 -0.003008 0.57 119.88
28. A(C 6,C 5,H 11) 120.40 0.001205 -0.21 120.18
29. A(C 4,C 5,H 11) 120.29 0.001803 -0.35 119.93
30. A(C 7,C 6,H 12) 120.99 0.002937 -0.61 120.38
31. A(C 5,C 6,H 12) 119.68 -0.000383 0.13 119.81
32. A(C 5,C 6,C 7) 119.33 -0.002554 0.48 119.81
33. A(C 6,C 7,H 13) 119.05 -0.006736 1.40 120.45
34. A(C 2,C 7,H 13) 119.35 0.001448 -0.39 118.96
35. A(C 2,C 7,C 6) 121.60 0.005288 -1.01 120.59
36. D(C 3,C 2,C 1,O 0) -179.96 0.000010 -0.06 -180.02
37. D(C 7,C 2,C 1,O 0) 0.04 0.000011 -0.06 -0.03
38. D(C 3,C 2,C 1,H 8) 0.00 -0.000022 0.10 0.10
39. D(C 7,C 2,C 1,H 8) -180.00 -0.000020 0.10 -179.90
40. D(C 4,C 3,C 2,C 7) -0.00 0.000001 -0.00 -0.00
41. D(H 9,C 3,C 2,C 1) 0.00 0.000003 -0.01 -0.01
42. D(H 9,C 3,C 2,C 7) -180.00 0.000001 -0.00 -180.00
43. D(C 4,C 3,C 2,C 1) 180.00 0.000003 -0.01 179.99
44. D(H 10,C 4,C 3,H 9) 0.00 -0.000001 0.00 0.00
45. D(H 10,C 4,C 3,C 2) -180.00 -0.000001 0.00 -179.99
46. D(C 5,C 4,C 3,H 9) -180.00 -0.000002 0.00 -179.99
47. D(C 5,C 4,C 3,C 2) 0.00 -0.000002 0.00 0.01
48. D(H 11,C 5,C 4,C 3) 180.00 0.000001 -0.00 180.00
49. D(C 6,C 5,C 4,H 10) 180.00 0.000000 -0.00 180.00
50. D(C 6,C 5,C 4,C 3) -0.00 0.000001 -0.00 -0.01
51. D(H 11,C 5,C 4,H 10) -0.00 0.000000 -0.00 -0.00
52. D(H 12,C 6,C 5,H 11) -0.00 -0.000001 0.00 0.00
53. D(H 12,C 6,C 5,C 4) -180.00 -0.000001 0.00 -180.00
54. D(C 7,C 6,C 5,H 11) 180.00 0.000000 0.00 180.00
55. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 -0.00
56. D(H 13,C 7,C 6,H 12) -0.00 -0.000001 0.00 -0.00
57. D(C 2,C 7,C 6,H 12) -180.00 0.000000 -0.00 -180.00
58. D(C 2,C 7,C 6,C 5) 0.00 -0.000001 0.00 0.01
59. D(H 13,C 7,C 2,C 3) -180.00 0.000001 -0.00 -180.00
60. D(H 13,C 7,C 2,C 1) 0.00 -0.000001 0.00 0.00
61. D(H 13,C 7,C 6,C 5) 180.00 -0.000001 0.00 180.00
62. D(C 6,C 7,C 2,C 3) -0.00 -0.000000 0.00 -0.00
63. D(C 6,C 7,C 2,C 1) 180.00 -0.000002 0.01 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.911 %)
Internal coordinates : 0.000 s ( 1.172 %)
B/P matrices and projection : 0.001 s (42.448 %)
Hessian update/contruction : 0.000 s (11.914 %)
Making the step : 0.000 s (22.917 %)
Converting the step to Cartesian: 0.000 s ( 2.539 %)
Storing new data : 0.000 s ( 1.237 %)
Checking convergence : 0.000 s ( 1.758 %)
Final printing : 0.000 s (15.039 %)
Total time : 0.002 s
Time for energy+gradient : 4.000 s
Time for complete geometry iter : 4.523 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.917368 1.249540 -0.497533
C 2.331749 0.186430 -0.389150
C 0.871179 0.063022 -0.145289
C 0.261410 -1.205835 -0.031226
C -1.118609 -1.302842 0.199175
C -1.900799 -0.143035 0.317443
C -1.296709 1.126688 0.204273
C 0.079867 1.223990 -0.025417
H 2.885893 -0.796259 -0.473202
H 0.874411 -2.118430 -0.123979
H -1.573874 -2.302054 0.284949
H -2.983199 -0.226724 0.498174
H -1.911207 2.035235 0.297273
H 0.562521 2.210273 -0.115492
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.513026 2.361288 -0.940201
1 C 6.0000 0 12.011 4.406367 0.352301 -0.735387
2 C 6.0000 0 12.011 1.646290 0.119095 -0.274557
3 C 6.0000 0 12.011 0.493994 -2.278697 -0.059009
4 C 6.0000 0 12.011 -2.113865 -2.462014 0.376386
5 C 6.0000 0 12.011 -3.591989 -0.270298 0.599881
6 C 6.0000 0 12.011 -2.450425 2.129133 0.386020
7 C 6.0000 0 12.011 0.150927 2.313006 -0.048031
8 H 1.0000 0 1.008 5.453547 -1.504712 -0.894223
9 H 1.0000 0 1.008 1.652398 -4.003253 -0.234285
10 H 1.0000 0 1.008 -2.974191 -4.350251 0.538476
11 H 1.0000 0 1.008 -5.637430 -0.428446 0.941412
12 H 1.0000 0 1.008 -3.611658 3.846037 0.561765
13 H 1.0000 0 1.008 1.063011 4.176810 -0.218249
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.218564180739 0.00000000 0.00000000
C 2 1 0 1.485921197568 124.01671225 0.00000000
C 3 2 1 1.412383259200 120.81249144 179.97748506
C 4 3 2 1.402479193005 120.01478386 179.99129857
C 5 4 3 1.403908678790 120.32647427 0.00000000
C 6 5 4 1.410649075915 119.88398936 0.00000000
C 7 6 5 1.398994628145 119.81146596 0.00000000
H 2 1 3 1.131290102489 121.05208150 179.86570248
H 4 3 2 1.103269471135 119.76525245 0.00000000
H 5 4 3 1.101384534718 118.83461405 180.00550012
H 6 5 4 1.100571671847 119.93167668 179.99650108
H 7 6 5 1.100778659879 119.80675013 180.00361705
H 8 7 6 1.101735754583 120.44766718 180.00362752
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.302752578204 0.00000000 0.00000000
C 2 1 0 2.807984119991 124.01671225 0.00000000
C 3 2 1 2.669017556023 120.81249144 179.97748506
C 4 3 2 2.650301583302 120.01478386 179.99129857
C 5 4 3 2.653002919947 120.32647427 0.00000000
C 6 5 4 2.665740424549 119.88398936 0.00000000
C 7 6 5 2.643716710021 119.81146596 0.00000000
H 2 1 3 2.137828471720 121.05208150 179.86570248
H 4 3 2 2.084877152362 119.76525245 0.00000000
H 5 4 3 2.081315138753 118.83461405 180.00550012
H 6 5 4 2.079779050543 119.93167668 179.99650108
H 7 6 5 2.080170201236 119.80675013 180.00361705
H 8 7 6 2.081978848111 120.44766718 180.00362752
************************************************************
* 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 ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2098
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5733
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 242 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 167 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.20
MB left = 4089.80
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.690161930414 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.186e-04
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 ... 0.002 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 ... 67612
Total number of batches ... 1062
Average number of points per batch ... 63
Average number of grid points per atom ... 4829
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8982258380892176 0.00e+00 8.01e-04 4.24e-03 1.52e-02 0.700 0.1
2 -344.8985354966794716 -3.10e-04 7.08e-04 3.60e-03 1.15e-02 0.700 0.1
***Turning on AO-DIIS***
3 -344.8987595581688197 -2.24e-04 5.21e-04 2.76e-03 8.27e-03 0.700 0.1
4 -344.8989139628311591 -1.54e-04 1.25e-03 6.44e-03 5.83e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -344.8992775873311416 -3.64e-04 8.34e-05 8.23e-04 5.74e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -344.8992776640263287 -7.67e-08 1.73e-04 1.78e-03 2.45e-04 0.1
7 -344.8992720478553906 5.62e-06 1.41e-04 1.62e-03 7.71e-04 0.1
8 -344.8992784014657786 -6.35e-06 5.88e-05 5.18e-04 5.20e-05 0.1
9 -344.8992780797064484 3.22e-07 3.77e-05 2.92e-04 1.25e-04 0.1
10 -344.8992785109049350 -4.31e-07 1.47e-05 1.07e-04 2.07e-05 0.1
11 -344.8992784805689666 3.03e-08 1.04e-05 7.08e-05 4.53e-05 0.1
12 -344.8992785192492079 -3.87e-08 2.61e-06 2.72e-05 4.49e-06 0.0
13 -344.8992785190901600 1.59e-10 1.76e-06 1.73e-05 8.22e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89927852058389 Eh -9385.18650 eV
Components:
Nuclear Repulsion : 318.69016193041426 Eh 8672.00018 eV
Electronic Energy : -663.58944045099815 Eh -18057.18668 eV
One Electron Energy: -1097.66992961290384 Eh -29869.11730 eV
Two Electron Energy: 434.08048916190563 Eh 11811.93062 eV
Virial components:
Potential Energy : -686.27354006322980 Eh -18674.45242 eV
Kinetic Energy : 341.37426154264597 Eh 9289.26591 eV
Virial Ratio : 2.01032596002408
DFT components:
N(Alpha) : 28.000014203959 electrons
N(Beta) : 28.000014203959 electrons
N(Total) : 56.000028407919 electrons
E(X) : -46.355661833561 Eh
E(C) : -1.857949629728 Eh
E(XC) : -48.213611463290 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5905e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7333e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7566e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.7432e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2250e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3421e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013924507
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.913203027320
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000322251 0.000129257 -0.000054898
2 C : 0.000379213 0.000005976 -0.000063076
3 C : 0.000170010 0.000005225 -0.000028293
4 C : 0.000009754 -0.000296617 0.000001375
5 C : -0.000207222 -0.000267525 0.000037142
6 C : -0.000309032 -0.000023447 0.000051593
7 C : -0.000266611 0.000227446 0.000042021
8 C : -0.000038835 0.000246676 0.000004002
9 H : 0.000110697 -0.000001014 -0.000018433
10 H : 0.000031648 -0.000123198 -0.000004017
11 H : -0.000053144 -0.000098269 0.000009826
12 H : -0.000104619 -0.000007639 0.000017462
13 H : -0.000070022 0.000090347 0.000010727
14 H : 0.000025911 0.000112783 -0.000005432
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 ... 0.0009327515
RMS gradient ... 0.0001439267
MAX gradient ... 0.0003792127
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.002123798 -0.001182716 0.000279702
2 C : 0.001936367 -0.001051078 -0.000061818
3 C : 0.001724213 0.003548721 -0.000396912
4 C : -0.000851524 -0.002962527 0.000162240
5 C : -0.001648432 0.003574571 0.000244021
6 C : -0.002196156 -0.001768274 0.000380595
7 C : 0.000838789 0.003941982 -0.000174543
8 C : 0.002319066 -0.004533277 -0.000341782
9 H : 0.000515519 0.001178808 -0.000187366
10 H : -0.000108744 -0.000816366 0.000023972
11 H : 0.001599210 -0.001136283 -0.000254804
12 H : 0.000155294 -0.000153248 -0.000023124
13 H : -0.000481056 -0.000144577 0.000084466
14 H : -0.001678749 0.001504263 0.000265353
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000123989 0.0000196248 -0.0002660327
Norm of the Cartesian gradient ... 0.0106680498
RMS gradient ... 0.0016461158
MAX gradient ... 0.0045332772
-------
TIMINGS
-------
Total SCF gradient time .... 0.455 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 3.9%)
RI-J Coulomb gradient .... 0.121 sec ( 26.6%)
XC gradient .... 0.283 sec ( 62.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.913203027 Eh
Current gradient norm .... 0.010668050 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 .... 0.999439470
Lowest eigenvalues of augmented Hessian:
-0.000231813 0.014065238 0.014075449 0.024611545 0.029104592
Length of the computed step .... 0.033496310
The final length of the internal step .... 0.033496310
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0042201383
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0089007125 RMS(Int)= 1.7692884294
done
Storing new coordinates .... done
The predicted energy change is .... -0.000116036
Previously predicted energy change .... -0.001043028
Actually observed energy change .... -0.001204230
Ratio of predicted to observed change .... 1.154552256
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012042305 0.0000050000 NO
RMS gradient 0.0010540167 0.0001000000 NO
MAX gradient 0.0032675319 0.0003000000 NO
RMS step 0.0042201383 0.0020000000 NO
MAX step 0.0131949385 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0031 Max(Angles) 0.76
Max(Dihed) 0.41 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,O 0) 1.2186 -0.002074 -0.0003 1.2182
2. B(C 2,C 1) 1.4859 0.000230 -0.0000 1.4859
3. B(C 3,C 2) 1.4124 0.002477 -0.0013 1.4111
4. B(C 4,C 3) 1.4025 0.000621 0.0002 1.4027
5. B(C 5,C 4) 1.4039 -0.000072 0.0009 1.4048
6. B(C 6,C 5) 1.4106 0.001816 -0.0007 1.4100
7. B(C 7,C 2) 1.4101 -0.000286 0.0014 1.4115
8. B(C 7,C 6) 1.3990 0.000827 -0.0002 1.3988
9. B(H 8,C 1) 1.1313 -0.000762 0.0031 1.1344
10. B(H 9,C 3) 1.1033 0.000614 -0.0002 1.1031
11. B(H 10,C 4) 1.1014 0.000351 -0.0006 1.1007
12. B(H 11,C 5) 1.1006 -0.000145 0.0002 1.1008
13. B(H 12,C 6) 1.1008 0.000156 0.0000 1.1008
14. B(H 13,C 7) 1.1017 0.000589 -0.0005 1.1012
15. A(C 2,C 1,H 8) 114.93 0.002500 -0.56 114.37
16. A(O 0,C 1,C 2) 124.02 -0.002741 0.69 124.70
17. A(O 0,C 1,H 8) 121.05 0.000241 -0.12 120.93
18. A(C 1,C 2,C 7) 119.81 -0.000408 0.08 119.89
19. A(C 1,C 2,C 3) 120.81 0.001848 -0.37 120.45
20. A(C 3,C 2,C 7) 119.37 -0.001441 0.29 119.66
21. A(C 2,C 3,H 9) 119.77 0.000847 -0.18 119.58
22. A(C 2,C 3,C 4) 120.01 -0.000555 0.15 120.16
23. A(C 4,C 3,H 9) 120.22 -0.000292 0.03 120.25
24. A(C 5,C 4,H 10) 120.84 0.001110 -0.27 120.57
25. A(C 3,C 4,H 10) 118.83 -0.002953 0.69 119.53
26. A(C 3,C 4,C 5) 120.33 0.001843 -0.43 119.90
27. A(C 4,C 5,C 6) 119.88 -0.001238 0.27 120.16
28. A(C 6,C 5,H 11) 120.18 0.000796 -0.16 120.02
29. A(C 4,C 5,H 11) 119.93 0.000442 -0.11 119.82
30. A(C 7,C 6,H 12) 120.38 0.000796 -0.22 120.16
31. A(C 5,C 6,H 12) 119.81 -0.000223 0.06 119.87
32. A(C 5,C 6,C 7) 119.81 -0.000572 0.16 119.97
33. A(C 6,C 7,H 13) 120.45 -0.003268 0.76 121.20
34. A(C 2,C 7,H 13) 118.96 0.001304 -0.32 118.65
35. A(C 2,C 7,C 6) 120.59 0.001963 -0.44 120.15
36. D(C 3,C 2,C 1,O 0) 179.98 -0.000079 0.38 180.36
37. D(C 7,C 2,C 1,O 0) -0.03 -0.000083 0.39 0.36
38. D(C 3,C 2,C 1,H 8) 0.10 0.000088 -0.41 -0.31
39. D(C 7,C 2,C 1,H 8) -179.90 0.000085 -0.40 -180.30
40. D(C 4,C 3,C 2,C 7) -0.00 -0.000003 0.01 0.00
41. D(H 9,C 3,C 2,C 1) -0.01 -0.000002 0.01 -0.00
42. D(H 9,C 3,C 2,C 7) 180.00 0.000001 -0.00 180.00
43. D(C 4,C 3,C 2,C 1) 179.99 -0.000007 0.02 180.01
44. D(H 10,C 4,C 3,H 9) 0.00 -0.000001 0.00 0.01
45. D(H 10,C 4,C 3,C 2) -179.99 0.000003 -0.01 -180.00
46. D(C 5,C 4,C 3,H 9) -179.99 -0.000001 0.00 -179.99
47. D(C 5,C 4,C 3,C 2) 0.01 0.000003 -0.01 0.00
48. D(H 11,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00
49. D(C 6,C 5,C 4,H 10) 180.00 -0.000001 0.00 180.00
50. D(C 6,C 5,C 4,C 3) -0.01 -0.000001 0.00 -0.00
51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 -0.00
52. D(H 12,C 6,C 5,H 11) 0.00 -0.000000 0.00 0.00
53. D(H 12,C 6,C 5,C 4) -180.00 0.000001 -0.00 -180.00
54. D(C 7,C 6,C 5,H 11) 180.00 -0.000001 0.00 180.00
55. D(C 7,C 6,C 5,C 4) -0.00 -0.000000 0.00 0.00
56. D(H 13,C 7,C 6,H 12) -0.00 0.000001 -0.00 -0.00
57. D(C 2,C 7,C 6,H 12) -180.00 -0.000001 0.00 -180.00
58. D(C 2,C 7,C 6,C 5) 0.01 0.000000 -0.00 0.00
59. D(H 13,C 7,C 2,C 3) 180.00 0.000000 -0.00 180.00
60. D(H 13,C 7,C 2,C 1) 0.00 0.000004 -0.01 -0.01
61. D(H 13,C 7,C 6,C 5) -180.00 0.000002 -0.00 -180.00
62. D(C 6,C 7,C 2,C 3) -0.00 0.000002 -0.00 -0.01
63. D(C 6,C 7,C 2,C 1) -180.00 0.000005 -0.01 -180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.458 %)
Internal coordinates : 0.000 s ( 1.319 %)
B/P matrices and projection : 0.000 s (32.778 %)
Hessian update/contruction : 0.000 s (15.000 %)
Making the step : 0.000 s (25.486 %)
Converting the step to Cartesian: 0.000 s ( 3.264 %)
Storing new data : 0.000 s ( 1.806 %)
Checking convergence : 0.000 s ( 2.222 %)
Final printing : 0.000 s (16.597 %)
Total time : 0.001 s
Time for energy+gradient : 4.299 s
Time for complete geometry iter : 4.826 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.929802 1.241954 -0.496585
C 2.328029 0.187940 -0.391730
C 0.867407 0.068511 -0.146390
C 0.262937 -1.201488 -0.032583
C -1.116466 -1.307289 0.198901
C -1.897761 -0.145825 0.317635
C -1.298615 1.125511 0.204737
C 0.076911 1.231686 -0.026035
H 2.872611 -0.804314 -0.467163
H 0.881902 -2.109676 -0.126919
H -1.577165 -2.303199 0.285907
H -2.980150 -0.230444 0.499245
H -1.915317 2.032506 0.298592
H 0.565877 2.214126 -0.117612
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.536523 2.346952 -0.938410
1 C 6.0000 0 12.011 4.399337 0.355155 -0.740262
2 C 6.0000 0 12.011 1.639162 0.129467 -0.276637
3 C 6.0000 0 12.011 0.496879 -2.270484 -0.061573
4 C 6.0000 0 12.011 -2.109815 -2.470418 0.375868
5 C 6.0000 0 12.011 -3.586248 -0.275569 0.600243
6 C 6.0000 0 12.011 -2.454026 2.126907 0.386897
7 C 6.0000 0 12.011 0.145341 2.327550 -0.049200
8 H 1.0000 0 1.008 5.428447 -1.519933 -0.882810
9 H 1.0000 0 1.008 1.666554 -3.986711 -0.239842
10 H 1.0000 0 1.008 -2.980411 -4.352415 0.540286
11 H 1.0000 0 1.008 -5.631668 -0.435476 0.943436
12 H 1.0000 0 1.008 -3.619424 3.840880 0.564257
13 H 1.0000 0 1.008 1.069353 4.184092 -0.222255
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.218224464387 0.00000000 0.00000000
C 2 1 0 1.485890275409 124.70339418 0.00000000
C 3 2 1 1.411110999809 120.44655960 180.35710669
C 4 3 2 1.402687189049 120.16209273 180.00668176
C 5 4 3 1.404819735612 119.90136006 0.00000000
C 6 5 4 1.409970089670 120.15774098 0.00000000
C 7 6 5 1.398785459113 119.96837588 0.00000000
H 2 1 3 1.134384061886 120.92630761 180.70520568
H 4 3 2 1.103097026226 119.58516252 0.00000000
H 5 4 3 1.100749910417 119.52952336 179.99913305
H 6 5 4 1.100776774420 119.81831223 179.99724301
H 7 6 5 1.100804751159 119.87022057 180.00206676
H 8 7 6 1.101209433003 121.20364359 180.00015154
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.302110607335 0.00000000 0.00000000
C 2 1 0 2.807925685580 124.70339418 0.00000000
C 3 2 1 2.666613334203 120.44655960 180.35710669
C 4 3 2 2.650694638862 120.16209273 180.00668176
C 5 4 3 2.654724567835 119.90136006 0.00000000
C 6 5 4 2.664457326497 120.15774098 0.00000000
C 7 6 5 2.643321437834 119.96837588 0.00000000
H 2 1 3 2.143675207650 120.92630761 180.70520568
H 4 3 2 2.084551278711 119.58516252 0.00000000
H 5 4 3 2.080115872626 119.52952336 179.99913305
H 6 5 4 2.080166638235 119.81831223 179.99724301
H 7 6 5 2.080219506610 119.87022057 180.00206676
H 8 7 6 2.080984244467 121.20364359 180.00015154
************************************************************
* 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 ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2098
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5734
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 242 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 167 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.20
MB left = 4089.80
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.609054992098 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.192e-04
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 ... 0.001 sec
Total time needed ... 0.003 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 ... 67611
Total number of batches ... 1063
Average number of points per batch ... 63
Average number of grid points per atom ... 4829
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8992540440752350 0.00e+00 2.64e-04 1.63e-03 6.88e-03 0.700 0.1
2 -344.8993049681016032 -5.09e-05 2.37e-04 1.46e-03 5.24e-03 0.700 0.1
***Turning on AO-DIIS***
3 -344.8993426854440827 -3.77e-05 1.76e-04 1.05e-03 3.76e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -344.8993690595429484 -2.64e-05 4.22e-04 2.52e-03 2.65e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -344.8994306274902897 -6.16e-05 3.76e-05 2.86e-04 3.75e-05 0.1
6 -344.8994305440194807 8.35e-08 2.48e-05 3.00e-04 1.09e-04 0.1
7 -344.8994306649273653 -1.21e-07 1.60e-05 8.12e-05 2.70e-05 0.1
8 -344.8994306579923546 6.94e-09 8.22e-06 4.73e-05 2.90e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89943067584778 Eh -9385.19064 eV
Components:
Nuclear Repulsion : 318.60905499209792 Eh 8669.79315 eV
Electronic Energy : -663.50848566794571 Eh -18054.98379 eV
One Electron Energy: -1097.49746243690606 Eh -29864.42423 eV
Two Electron Energy: 433.98897676896030 Eh 11809.44044 eV
Virial components:
Potential Energy : -686.27059301659710 Eh -18674.37222 eV
Kinetic Energy : 341.37116234074927 Eh 9289.18158 eV
Virial Ratio : 2.01033557817510
DFT components:
N(Alpha) : 28.000018373168 electrons
N(Beta) : 28.000018373168 electrons
N(Total) : 56.000036746336 electrons
E(X) : -46.354870650488 Eh
E(C) : -1.857895208396 Eh
E(XC) : -48.212765858885 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.9350e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.7310e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.2234e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6533e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.8953e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6404e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013923986
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.913354661618
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000323686 0.000127686 -0.000054607
2 C : 0.000378886 0.000005763 -0.000063438
3 C : 0.000168515 0.000005986 -0.000028326
4 C : 0.000010509 -0.000295424 0.000001003
5 C : -0.000207406 -0.000268844 0.000037296
6 C : -0.000308442 -0.000024267 0.000051730
7 C : -0.000265918 0.000227069 0.000042026
8 C : -0.000040388 0.000249031 0.000004007
9 H : 0.000110773 -0.000001248 -0.000018311
10 H : 0.000032109 -0.000122823 -0.000004178
11 H : -0.000053205 -0.000098218 0.000009880
12 H : -0.000104602 -0.000007895 0.000017553
13 H : -0.000070093 0.000090212 0.000010795
14 H : 0.000025577 0.000112973 -0.000005430
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 ... 0.0009329119
RMS gradient ... 0.0001439514
MAX gradient ... 0.0003788856
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000664553 -0.001730793 0.000594290
2 C : 0.000074849 0.001946424 -0.001327883
3 C : 0.001115493 0.001095245 0.000188964
4 C : -0.000221460 -0.001368617 0.000082259
5 C : -0.001501608 0.000737628 0.000207105
6 C : -0.001439489 -0.000853572 0.000254080
7 C : 0.000457076 0.002086388 -0.000117526
8 C : 0.001439974 -0.001303592 -0.000204237
9 H : 0.000973891 -0.000110719 0.000272210
10 H : -0.000173788 -0.000614692 0.000041479
11 H : 0.000909604 -0.000538324 -0.000152030
12 H : 0.000090885 -0.000188926 -0.000007691
13 H : -0.000119460 0.000026444 0.000018825
14 H : -0.000941415 0.000817107 0.000150156
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000301161 0.0000063970 -0.0002484439
Norm of the Cartesian gradient ... 0.0056634371
RMS gradient ... 0.0008738873
MAX gradient ... 0.0020863878
-------
TIMINGS
-------
Total SCF gradient time .... 0.519 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 3.5%)
RI-J Coulomb gradient .... 0.123 sec ( 23.8%)
XC gradient .... 0.322 sec ( 62.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.913354662 Eh
Current gradient norm .... 0.005663437 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 .... 0.996403531
Lowest eigenvalues of augmented Hessian:
-0.000188191 0.014063234 0.016082442 0.024613780 0.029104592
Length of the computed step .... 0.085040749
The final length of the internal step .... 0.085040749
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0107141273
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0148362646 RMS(Int)= 2.0906051906
done
Storing new coordinates .... done
The predicted energy change is .... -0.000094776
Previously predicted energy change .... -0.000116036
Actually observed energy change .... -0.000151634
Ratio of predicted to observed change .... 1.306781386
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001516343 0.0000050000 NO
RMS gradient 0.0006136783 0.0001000000 NO
MAX gradient 0.0019421044 0.0003000000 NO
RMS step 0.0107141273 0.0020000000 NO
MAX step 0.0405711541 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0027 Max(Angles) 0.92
Max(Dihed) 2.32 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,O 0) 1.2182 -0.001874 0.0008 1.2190
2. B(C 2,C 1) 1.4859 0.000462 -0.0007 1.4852
3. B(C 3,C 2) 1.4111 0.001942 -0.0027 1.4084
4. B(C 4,C 3) 1.4027 0.000830 -0.0005 1.4022
5. B(C 5,C 4) 1.4048 0.000359 0.0005 1.4053
6. B(C 6,C 5) 1.4100 0.001640 -0.0020 1.4080
7. B(C 7,C 2) 1.4115 0.000412 0.0009 1.4124
8. B(C 7,C 6) 1.3988 0.000683 -0.0007 1.3981
9. B(H 8,C 1) 1.1344 0.000543 0.0017 1.1361
10. B(H 9,C 3) 1.1031 0.000406 -0.0005 1.1026
11. B(H 10,C 4) 1.1007 0.000095 -0.0006 1.1001
12. B(H 11,C 5) 1.1008 -0.000076 0.0003 1.1011
13. B(H 12,C 6) 1.1008 0.000090 -0.0000 1.1008
14. B(H 13,C 7) 1.1012 0.000298 -0.0007 1.1005
15. A(C 2,C 1,H 8) 114.37 0.000903 -0.63 113.74
16. A(O 0,C 1,C 2) 124.70 -0.000212 0.59 125.29
17. A(O 0,C 1,H 8) 120.93 -0.000700 0.04 120.96
18. A(C 1,C 2,C 7) 119.89 -0.000329 0.12 120.02
19. A(C 1,C 2,C 3) 120.45 0.001026 -0.47 119.98
20. A(C 3,C 2,C 7) 119.66 -0.000697 0.35 120.01
21. A(C 2,C 3,H 9) 119.59 0.000497 -0.24 119.34
22. A(C 2,C 3,C 4) 120.16 0.000031 0.11 120.27
23. A(C 4,C 3,H 9) 120.25 -0.000528 0.13 120.39
24. A(C 5,C 4,H 10) 120.57 0.000851 -0.40 120.17
25. A(C 3,C 4,H 10) 119.53 -0.001372 0.83 120.36
26. A(C 3,C 4,C 5) 119.90 0.000521 -0.43 119.47
27. A(C 4,C 5,C 6) 120.16 -0.000524 0.32 120.47
28. A(C 6,C 5,H 11) 120.02 0.000471 -0.22 119.81
29. A(C 4,C 5,H 11) 119.82 0.000054 -0.10 119.72
30. A(C 7,C 6,H 12) 120.16 0.000080 -0.19 119.97
31. A(C 5,C 6,H 12) 119.87 -0.000106 0.07 119.94
32. A(C 5,C 6,C 7) 119.97 0.000027 0.12 120.09
33. A(C 6,C 7,H 13) 121.20 -0.001595 0.92 122.13
34. A(C 2,C 7,H 13) 118.65 0.000951 -0.46 118.19
35. A(C 2,C 7,C 6) 120.15 0.000643 -0.46 119.68
36. D(C 3,C 2,C 1,O 0) -179.64 0.000432 -2.28 -181.92
37. D(C 7,C 2,C 1,O 0) 0.36 0.000447 -2.32 -1.96
38. D(C 3,C 2,C 1,H 8) -0.31 -0.000422 2.17 1.86
39. D(C 7,C 2,C 1,H 8) 179.70 -0.000407 2.12 181.82
40. D(C 4,C 3,C 2,C 7) 0.00 0.000013 -0.03 -0.03
41. D(H 9,C 3,C 2,C 1) -0.00 0.000018 -0.05 -0.05
42. D(H 9,C 3,C 2,C 7) 180.00 0.000003 -0.01 179.99
43. D(C 4,C 3,C 2,C 1) -179.99 0.000028 -0.07 -180.07
44. D(H 10,C 4,C 3,H 9) 0.01 0.000004 -0.01 -0.00
45. D(H 10,C 4,C 3,C 2) 180.00 -0.000007 0.01 180.01
46. D(C 5,C 4,C 3,H 9) -179.99 0.000000 0.00 -179.99
47. D(C 5,C 4,C 3,C 2) 0.00 -0.000010 0.02 0.02
48. D(H 11,C 5,C 4,C 3) 180.00 0.000004 -0.01 179.99
49. D(C 6,C 5,C 4,H 10) 180.00 0.000001 -0.00 180.00
50. D(C 6,C 5,C 4,C 3) -0.00 0.000005 -0.01 -0.01
51. D(H 11,C 5,C 4,H 10) -0.00 0.000001 -0.00 -0.00
52. D(H 12,C 6,C 5,H 11) 0.00 -0.000003 0.01 0.01
53. D(H 12,C 6,C 5,C 4) -180.00 -0.000004 0.01 -179.99
54. D(C 7,C 6,C 5,H 11) 180.00 -0.000002 0.01 180.01
55. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.01 0.01
56. D(H 13,C 7,C 6,H 12) -0.00 -0.000006 0.02 0.01
57. D(C 2,C 7,C 6,H 12) -180.00 0.000007 -0.02 -180.02
58. D(C 2,C 7,C 6,C 5) 0.00 0.000006 -0.02 -0.01
59. D(H 13,C 7,C 2,C 3) 180.00 0.000002 -0.01 179.99
60. D(H 13,C 7,C 2,C 1) -0.01 -0.000013 0.03 0.03
61. D(H 13,C 7,C 6,C 5) -180.00 -0.000007 0.02 -179.98
62. D(C 6,C 7,C 2,C 3) -0.01 -0.000011 0.03 0.02
63. D(C 6,C 7,C 2,C 1) 179.99 -0.000026 0.07 180.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.535 %)
Internal coordinates : 0.000 s ( 1.256 %)
B/P matrices and projection : 0.001 s (35.380 %)
Hessian update/contruction : 0.000 s (13.817 %)
Making the step : 0.000 s (24.564 %)
Converting the step to Cartesian: 0.000 s ( 3.699 %)
Storing new data : 0.000 s ( 1.814 %)
Checking convergence : 0.000 s ( 1.954 %)
Final printing : 0.000 s (15.911 %)
Total time : 0.001 s
Time for energy+gradient : 3.753 s
Time for complete geometry iter : 4.314 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.936398 1.233988 -0.516403
C 2.326273 0.188392 -0.373570
C 0.864558 0.074243 -0.136483
C 0.266503 -1.196206 -0.027195
C -1.112664 -1.311215 0.197980
C -1.893653 -0.148591 0.313269
C -1.300486 1.123748 0.204564
C 0.074627 1.239245 -0.019821
H 2.850969 -0.813366 -0.482385
H 0.893545 -2.098331 -0.120216
H -1.581309 -2.302847 0.283790
H -2.977090 -0.234055 0.489888
H -1.920508 2.028645 0.296480
H 0.572840 2.216348 -0.109901
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.548987 2.331900 -0.975860
1 C 6.0000 0 12.011 4.396019 0.356009 -0.705945
2 C 6.0000 0 12.011 1.633778 0.140299 -0.257916
3 C 6.0000 0 12.011 0.503617 -2.260502 -0.051391
4 C 6.0000 0 12.011 -2.102630 -2.477838 0.374129
5 C 6.0000 0 12.011 -3.578486 -0.280796 0.591993
6 C 6.0000 0 12.011 -2.457562 2.123576 0.386571
7 C 6.0000 0 12.011 0.141024 2.341834 -0.037456
8 H 1.0000 0 1.008 5.387550 -1.537039 -0.911575
9 H 1.0000 0 1.008 1.688556 -3.965270 -0.227176
10 H 1.0000 0 1.008 -2.988242 -4.351750 0.536285
11 H 1.0000 0 1.008 -5.625884 -0.442299 0.925754
12 H 1.0000 0 1.008 -3.629234 3.833583 0.560267
13 H 1.0000 0 1.008 1.082511 4.188291 -0.207683
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.218985567334 0.00000000 0.00000000
C 2 1 0 1.485210830597 125.25590433 0.00000000
C 3 2 1 1.408422939305 119.97515738 178.07599200
C 4 3 2 1.402152378574 120.27269412 179.93437322
C 5 4 3 1.405322569917 119.46835689 0.02358885
C 6 5 4 1.408016194569 120.47270073 0.00000000
C 7 6 5 1.398078131748 120.09270368 0.00000000
H 2 1 3 1.136073846648 120.92801040 175.96190514
H 4 3 2 1.102571798063 119.34127939 359.94912439
H 5 4 3 1.100147859115 120.36186478 180.01232255
H 6 5 4 1.101059910338 119.72160209 179.98674562
H 7 6 5 1.100779009296 119.94066836 180.01254704
H 8 7 6 1.100482494036 122.12534137 180.02006294
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.303548883464 0.00000000 0.00000000
C 2 1 0 2.806641720961 125.25590433 0.00000000
C 3 2 1 2.661533636019 119.97515738 178.07599200
C 4 3 2 2.649683993532 120.27269412 179.93437322
C 5 4 3 2.655674786962 119.46835689 0.02358885
C 6 5 4 2.660764999862 120.47270073 0.00000000
C 7 6 5 2.641984782828 120.09270368 0.00000000
H 2 1 3 2.146868438076 120.92801040 175.96190514
H 4 3 2 2.083558741324 119.34127939 359.94912439
H 5 4 3 2.078978160547 120.36186478 180.01232255
H 6 5 4 2.080701687578 119.72160209 179.98674562
H 7 6 5 2.080170861539 119.94066836 180.01254704
H 8 7 6 2.079610528903 122.12534137 180.02006294
************************************************************
* 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 ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2098
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5736
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 242 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 167 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.20
MB left = 4089.80
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.684344726542 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.181e-04
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 ... 0.001 sec
Total time needed ... 0.003 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 ... 67606
Total number of batches ... 1062
Average number of points per batch ... 63
Average number of grid points per atom ... 4829
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8984744207731410 0.00e+00 4.50e-04 4.02e-03 1.44e-02 0.700 0.1
2 -344.8987052847131736 -2.31e-04 4.18e-04 3.62e-03 1.11e-02 0.700 0.1
***Turning on AO-DIIS***
3 -344.8988823997979125 -1.77e-04 3.19e-04 2.63e-03 7.95e-03 0.700 0.1
4 -344.8990075783092379 -1.25e-04 7.80e-04 6.22e-03 5.64e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -344.8992997368687838 -2.92e-04 3.74e-05 2.17e-04 1.46e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -344.8993001057167476 -3.69e-07 6.93e-05 3.93e-04 1.07e-04 0.1
7 -344.8993000536909221 5.20e-08 4.84e-05 5.16e-04 1.80e-04 0.1
8 -344.8993002467681208 -1.93e-07 4.33e-05 2.34e-04 6.57e-05 0.1
9 -344.8993003245442424 -7.78e-08 1.51e-05 1.00e-04 3.04e-05 0.1
10 -344.8993003385251086 -1.40e-08 1.38e-05 7.45e-05 2.75e-05 0.1
11 -344.8993003556116719 -1.71e-08 5.96e-06 4.22e-05 9.90e-06 0.1
12 -344.8993003552740220 3.38e-10 3.93e-06 2.35e-05 9.48e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89930035806606 Eh -9385.18710 eV
Components:
Nuclear Repulsion : 318.68434472654235 Eh 8671.84189 eV
Electronic Energy : -663.58364508460841 Eh -18057.02898 eV
One Electron Energy: -1097.63617313840314 Eh -29868.19874 eV
Two Electron Energy: 434.05252805379467 Eh 11811.16976 eV
Virial components:
Potential Energy : -686.27881186418267 Eh -18674.59587 eV
Kinetic Energy : 341.37951150611656 Eh 9289.40877 eV
Virial Ratio : 2.01031048652106
DFT components:
N(Alpha) : 28.000022450877 electrons
N(Beta) : 28.000022450877 electrons
N(Total) : 56.000044901754 electrons
E(X) : -46.356660956782 Eh
E(C) : -1.858065389649 Eh
E(XC) : -48.214726346431 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.3765e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3482e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.9269e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4596e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.4763e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.9732e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013931359
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.913231717131
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000324645 0.000126517 -0.000057912
2 C : 0.000379085 0.000005370 -0.000061065
3 C : 0.000166888 0.000006711 -0.000026499
4 C : 0.000011801 -0.000293914 0.000002133
5 C : -0.000207845 -0.000270031 0.000036733
6 C : -0.000308033 -0.000025096 0.000050402
7 C : -0.000265613 0.000226489 0.000041401
8 C : -0.000041772 0.000251185 0.000005585
9 H : 0.000110857 -0.000001657 -0.000019022
10 H : 0.000032829 -0.000122371 -0.000003856
11 H : -0.000053434 -0.000098221 0.000009642
12 H : -0.000104710 -0.000008153 0.000017051
13 H : -0.000070317 0.000090065 0.000010542
14 H : 0.000025618 0.000113107 -0.000005134
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 ... 0.0009330479
RMS gradient ... 0.0001439724
MAX gradient ... 0.0003790852
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000451651 -0.000880844 -0.002729137
2 C : -0.000167157 0.002818173 0.007442506
3 C : -0.000491719 -0.001735480 -0.002111110
4 C : 0.000513889 0.000958435 -0.000264911
5 C : -0.000634376 -0.001635037 0.000319423
6 C : 0.000122108 0.000530728 -0.000060097
7 C : 0.000003209 -0.000695289 0.000134240
8 C : 0.000127748 0.001687047 -0.000172988
9 H : 0.000124954 -0.000971128 -0.002533522
10 H : -0.000255405 -0.000124262 -0.000019539
11 H : 0.000037195 0.000152155 0.000009159
12 H : -0.000021734 -0.000128214 -0.000021909
13 H : 0.000248622 0.000147879 -0.000019805
14 H : -0.000058986 -0.000124164 0.000027690
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000510090 0.0000092035 -0.0001938622
Norm of the Cartesian gradient ... 0.0097585031
RMS gradient ... 0.0015057697
MAX gradient ... 0.0074425059
-------
TIMINGS
-------
Total SCF gradient time .... 0.465 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.6%)
RI-J Coulomb gradient .... 0.123 sec ( 26.3%)
XC gradient .... 0.284 sec ( 61.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.913231717 Eh
Current gradient norm .... 0.009758503 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 .... 0.997588924
Lowest eigenvalues of augmented Hessian:
-0.000363668 0.014063317 0.024597765 0.029104580 0.029119494
Length of the computed step .... 0.069567586
The final length of the internal step .... 0.069567586
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0087646920
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0100369058 RMS(Int)= 2.0910262460
done
Storing new coordinates .... done
The predicted energy change is .... -0.000182714
Previously predicted energy change .... -0.000094776
Actually observed energy change .... 0.000122944
Ratio of predicted to observed change .... 1.297209141
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change 0.0001229445 0.0000050000 NO
RMS gradient 0.0007286471 0.0001000000 NO
MAX gradient 0.0025196477 0.0003000000 NO
RMS step 0.0087646920 0.0020000000 NO
MAX step 0.0354033706 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0018 Max(Angles) 0.28
Max(Dihed) 2.03 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,O 0) 1.2190 -0.000207 0.0005 1.2195
2. B(C 2,C 1) 1.4852 0.000129 -0.0003 1.4849
3. B(C 3,C 2) 1.4084 0.000024 -0.0002 1.4083
4. B(C 4,C 3) 1.4022 0.000400 -0.0004 1.4017
5. B(C 5,C 4) 1.4053 0.000355 -0.0005 1.4048
6. B(C 6,C 5) 1.4080 0.000300 -0.0003 1.4077
7. B(C 7,C 2) 1.4124 0.000569 -0.0007 1.4117
8. B(C 7,C 6) 1.3981 0.000033 -0.0001 1.3979
9. B(H 8,C 1) 1.1361 0.001154 -0.0018 1.1343
10. B(H 9,C 3) 1.1026 -0.000041 -0.0001 1.1025
11. B(H 10,C 4) 1.1001 -0.000152 0.0002 1.1004
12. B(H 11,C 5) 1.1011 0.000028 -0.0000 1.1010
13. B(H 12,C 6) 1.1008 -0.000021 -0.0000 1.1008
14. B(H 13,C 7) 1.1005 -0.000140 0.0001 1.1006
15. A(C 2,C 1,H 8) 113.71 -0.000982 0.18 113.89
16. A(O 0,C 1,C 2) 125.26 0.001667 -0.28 124.98
17. A(O 0,C 1,H 8) 120.93 -0.000961 0.13 121.06
18. A(C 1,C 2,C 7) 120.02 -0.000107 -0.00 120.01
19. A(C 1,C 2,C 3) 119.98 -0.000143 0.07 120.04
20. A(C 3,C 2,C 7) 120.01 0.000250 -0.07 119.94
21. A(C 2,C 3,H 9) 119.34 0.000042 0.02 119.36
22. A(C 2,C 3,C 4) 120.27 0.000482 -0.07 120.20
23. A(C 4,C 3,H 9) 120.39 -0.000524 0.05 120.44
24. A(C 5,C 4,H 10) 120.17 0.000348 0.01 120.18
25. A(C 3,C 4,H 10) 120.36 0.000412 -0.15 120.21
26. A(C 3,C 4,C 5) 119.47 -0.000760 0.14 119.61
27. A(C 4,C 5,C 6) 120.47 0.000253 -0.07 120.40
28. A(C 6,C 5,H 11) 119.81 0.000009 0.02 119.83
29. A(C 4,C 5,H 11) 119.72 -0.000262 0.05 119.77
30. A(C 7,C 6,H 12) 119.97 -0.000540 0.09 120.06
31. A(C 5,C 6,H 12) 119.94 0.000052 -0.02 119.92
32. A(C 5,C 6,C 7) 120.09 0.000488 -0.07 120.02
33. A(C 6,C 7,H 13) 122.13 0.000355 -0.16 121.97
34. A(C 2,C 7,H 13) 118.19 0.000358 0.02 118.21
35. A(C 2,C 7,C 6) 119.68 -0.000713 0.14 119.82
36. D(C 3,C 2,C 1,O 0) 178.08 -0.002432 1.99 180.06
37. D(C 7,C 2,C 1,O 0) -1.96 -0.002520 2.03 0.07
38. D(C 3,C 2,C 1,H 8) 1.86 0.002430 -1.96 -0.10
39. D(C 7,C 2,C 1,H 8) -178.18 0.002342 -1.92 -180.10
40. D(C 4,C 3,C 2,C 7) -0.03 -0.000080 0.03 0.00
41. D(H 9,C 3,C 2,C 1) -0.05 -0.000106 0.05 -0.00
42. D(H 9,C 3,C 2,C 7) 179.99 -0.000018 0.01 179.99
43. D(C 4,C 3,C 2,C 1) 179.93 -0.000168 0.07 180.00
44. D(H 10,C 4,C 3,H 9) -0.00 -0.000020 0.01 0.00
45. D(H 10,C 4,C 3,C 2) -179.99 0.000043 -0.02 -180.00
46. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99
47. D(C 5,C 4,C 3,C 2) 0.02 0.000062 -0.02 0.00
48. D(H 11,C 5,C 4,C 3) 179.99 -0.000023 0.01 180.00
49. D(C 6,C 5,C 4,H 10) 180.00 -0.000009 0.00 180.00
50. D(C 6,C 5,C 4,C 3) -0.01 -0.000029 0.01 -0.00
51. D(H 11,C 5,C 4,H 10) -0.00 -0.000003 0.00 -0.00
52. D(H 12,C 6,C 5,H 11) 0.01 0.000015 -0.01 0.01
53. D(H 12,C 6,C 5,C 4) -179.99 0.000020 -0.01 -180.00
54. D(C 7,C 6,C 5,H 11) -179.99 0.000007 -0.00 -180.00
55. D(C 7,C 6,C 5,C 4) 0.01 0.000013 -0.01 0.00
56. D(H 13,C 7,C 6,H 12) 0.02 0.000040 -0.02 -0.00
57. D(C 2,C 7,C 6,H 12) 179.99 -0.000037 0.01 180.00
58. D(C 2,C 7,C 6,C 5) -0.01 -0.000030 0.01 0.00
59. D(H 13,C 7,C 2,C 3) 179.99 -0.000011 0.01 180.00
60. D(H 13,C 7,C 2,C 1) 0.03 0.000077 -0.03 -0.00
61. D(H 13,C 7,C 6,C 5) -179.98 0.000047 -0.02 -180.00
62. D(C 6,C 7,C 2,C 3) 0.02 0.000063 -0.02 -0.00
63. D(C 6,C 7,C 2,C 1) -179.94 0.000151 -0.06 -180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.272 %)
Internal coordinates : 0.000 s ( 1.205 %)
B/P matrices and projection : 0.000 s (32.530 %)
Hessian update/contruction : 0.000 s (11.446 %)
Making the step : 0.000 s (30.723 %)
Converting the step to Cartesian: 0.000 s ( 3.012 %)
Storing new data : 0.000 s ( 1.539 %)
Checking convergence : 0.000 s ( 1.874 %)
Final printing : 0.000 s (16.399 %)
Total time : 0.001 s
Time for energy+gradient : 4.265 s
Time for complete geometry iter : 4.843 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.934438 1.236993 -0.500096
C 2.324071 0.187104 -0.389047
C 0.863857 0.072438 -0.144708
C 0.265430 -1.197380 -0.032372
C -1.112664 -1.309536 0.198163
C -1.893431 -0.147640 0.316494
C -1.299932 1.123923 0.205008
C 0.074371 1.236579 -0.024896
H 2.857075 -0.811173 -0.466037
H 0.891038 -2.100170 -0.127612
H -1.580417 -2.301683 0.285910
H -2.976135 -0.232661 0.497516
H -1.919212 2.029077 0.299087
H 0.571515 2.214127 -0.117412
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.545284 2.337578 -0.945044
1 C 6.0000 0 12.011 4.391857 0.353576 -0.735193
2 C 6.0000 0 12.011 1.632453 0.136889 -0.273459
3 C 6.0000 0 12.011 0.501590 -2.262721 -0.061174
4 C 6.0000 0 12.011 -2.102630 -2.474664 0.374473
5 C 6.0000 0 12.011 -3.578066 -0.279000 0.598088
6 C 6.0000 0 12.011 -2.456516 2.123907 0.387409
7 C 6.0000 0 12.011 0.140540 2.336797 -0.047047
8 H 1.0000 0 1.008 5.399090 -1.532894 -0.880682
9 H 1.0000 0 1.008 1.683819 -3.968746 -0.241152
10 H 1.0000 0 1.008 -2.986556 -4.349551 0.540292
11 H 1.0000 0 1.008 -5.624081 -0.439666 0.940168
12 H 1.0000 0 1.008 -3.626785 3.834399 0.565193
13 H 1.0000 0 1.008 1.080007 4.184094 -0.221876
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.219486120556 0.00000000 0.00000000
C 2 1 0 1.484949462898 125.00428027 0.00000000
C 3 2 1 1.408252178209 120.04090309 180.06122994
C 4 3 2 1.401737457512 120.20139312 180.00480222
C 5 4 3 1.404848913471 119.60844652 0.00000000
C 6 5 4 1.407673044855 120.40439819 0.00000000
C 7 6 5 1.397947177853 120.02022798 0.00000000
H 2 1 3 1.134274118380 121.08629960 180.17129329
H 4 3 2 1.102490718608 119.36313279 0.00000000
H 5 4 3 1.100386392543 120.20975897 179.99675553
H 6 5 4 1.101020259123 119.76893414 179.99598315
H 7 6 5 1.100754611656 119.92226474 180.00343768
H 8 7 6 1.100595908978 121.96939701 179.99986268
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.304494791968 0.00000000 0.00000000
C 2 1 0 2.806147807590 125.00428027 0.00000000
C 3 2 1 2.661210944314 120.04090309 180.06122994
C 4 3 2 2.648899906357 120.20139312 180.00480222
C 5 4 3 2.654779705996 119.60844652 0.00000000
C 6 5 4 2.660116540878 120.40439819 0.00000000
C 7 6 5 2.641737315830 120.02022798 0.00000000
H 2 1 3 2.143467444534 121.08629960 180.17129329
H 4 3 2 2.083405523359 119.36313279 0.00000000
H 5 4 3 2.079428923399 120.20975897 179.99675553
H 6 5 4 2.080626757642 119.76893414 179.99598315
H 7 6 5 2.080124756681 119.92226474 180.00343768
H 8 7 6 2.079824852083 121.96939701 179.99986268
************************************************************
* 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 ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2098
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5736
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 242 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 167 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.20
MB left = 4089.80
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.770433596729 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.172e-04
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 ... 0.001 sec
Total time needed ... 0.003 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 ... 67609
Total number of batches ... 1062
Average number of points per batch ... 63
Average number of grid points per atom ... 4829
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8989533464139186 0.00e+00 3.17e-04 3.41e-03 1.20e-02 0.700 0.1
2 -344.8990986209765879 -1.45e-04 3.01e-04 3.08e-03 9.25e-03 0.700 0.1
***Turning on AO-DIIS***
3 -344.8992110311648958 -1.12e-04 2.33e-04 2.24e-03 6.65e-03 0.700 0.1
4 -344.8992906674492360 -7.96e-05 5.77e-04 5.29e-03 4.72e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -344.8994765342109758 -1.86e-04 3.70e-05 2.37e-04 1.65e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -344.8994767897721658 -2.56e-07 8.42e-05 7.76e-04 9.74e-05 0.1
7 -344.8994762584121645 5.31e-07 5.66e-05 6.80e-04 2.63e-04 0.1
8 -344.8994770143807500 -7.56e-07 2.61e-05 1.57e-04 3.53e-05 0.1
9 -344.8994770311552429 -1.68e-08 8.96e-06 7.07e-05 1.82e-05 0.1
10 -344.8994770374788459 -6.32e-09 9.44e-06 5.23e-05 1.68e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89947703997848 Eh -9385.19190 eV
Components:
Nuclear Repulsion : 318.77043359672928 Eh 8674.18449 eV
Electronic Energy : -663.66991063670775 Eh -18059.37639 eV
One Electron Energy: -1097.81106737859704 Eh -29872.95786 eV
Two Electron Energy: 434.14115674188935 Eh 11813.58147 eV
Virial components:
Potential Energy : -686.28451583109063 Eh -18674.75108 eV
Kinetic Energy : 341.38503879111209 Eh 9289.55918 eV
Virial Ratio : 2.01029464636562
DFT components:
N(Alpha) : 28.000023044642 electrons
N(Beta) : 28.000023044642 electrons
N(Total) : 56.000046089284 electrons
E(X) : -46.358091695389 Eh
E(C) : -1.858170220074 Eh
E(XC) : -48.216261915463 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.3236e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.2323e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.4390e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6491e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6797e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3276e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013934446
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.913411486403
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000324650 0.000127285 -0.000055196
2 C : 0.000378834 0.000005340 -0.000063139
3 C : 0.000166927 0.000006407 -0.000027876
4 C : 0.000011491 -0.000294189 0.000000989
5 C : -0.000207710 -0.000269502 0.000037261
6 C : -0.000307977 -0.000024811 0.000051511
7 C : -0.000265839 0.000226537 0.000041978
8 C : -0.000041555 0.000250282 0.000004377
9 H : 0.000110985 -0.000001693 -0.000018410
10 H : 0.000032709 -0.000122444 -0.000004237
11 H : -0.000053429 -0.000098247 0.000009876
12 H : -0.000104644 -0.000008061 0.000017498
13 H : -0.000070288 0.000090100 0.000010802
14 H : 0.000025846 0.000112995 -0.000005435
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 ... 0.0009328805
RMS gradient ... 0.0001439466
MAX gradient ... 0.0003788339
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000637276 0.000031667 0.000003494
2 C : -0.000979007 0.000687387 -0.000150910
3 C : -0.000170614 -0.000990538 0.000138744
4 C : 0.000388307 0.000714875 -0.000065829
5 C : -0.000383633 -0.000473590 0.000056956
6 C : 0.000219748 0.000405918 -0.000038712
7 C : 0.000009093 -0.000492303 -0.000001494
8 C : 0.000209506 0.000515882 -0.000032468
9 H : 0.000217357 -0.000337943 0.000065246
10 H : -0.000195935 -0.000055781 0.000030646
11 H : 0.000131584 -0.000006006 -0.000025809
12 H : -0.000011426 -0.000062508 0.000003270
13 H : 0.000114921 0.000069213 -0.000018296
14 H : -0.000187177 -0.000006272 0.000035161
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000478488 0.0000096810 -0.0002185996
Norm of the Cartesian gradient ... 0.0022325317
RMS gradient ... 0.0003444871
MAX gradient ... 0.0009905379
-------
TIMINGS
-------
Total SCF gradient time .... 0.479 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.6%)
RI-J Coulomb gradient .... 0.125 sec ( 26.0%)
XC gradient .... 0.298 sec ( 62.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.913411486 Eh
Current gradient norm .... 0.002232532 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 .... 0.999985703
Lowest eigenvalues of augmented Hessian:
-0.000006307 0.014063323 0.024596745 0.029104584 0.029119176
Length of the computed step .... 0.005347301
The final length of the internal step .... 0.005347301
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0006736966
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0015019777 RMS(Int)= 1.5831853723
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003154
Previously predicted energy change .... -0.000182714
Actually observed energy change .... -0.000179769
Ratio of predicted to observed change .... 0.983884518
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001797693 0.0000050000 NO
RMS gradient 0.0001818641 0.0001000000 NO
MAX gradient 0.0007853421 0.0003000000 NO
RMS step 0.0006736966 0.0020000000 YES
MAX step 0.0025931403 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.15
Max(Dihed) 0.07 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,O 0) 1.2195 0.000349 -0.0002 1.2193
2. B(C 2,C 1) 1.4849 -0.000079 0.0002 1.4851
3. B(C 3,C 2) 1.4083 -0.000378 0.0005 1.4087
4. B(C 4,C 3) 1.4017 0.000066 -0.0000 1.4017
5. B(C 5,C 4) 1.4048 0.000020 -0.0001 1.4048
6. B(C 6,C 5) 1.4077 -0.000156 0.0002 1.4079
7. B(C 7,C 2) 1.4117 0.000129 -0.0002 1.4115
8. B(C 7,C 6) 1.3979 -0.000104 0.0001 1.3981
9. B(H 8,C 1) 1.1343 0.000392 -0.0007 1.1336
10. B(H 9,C 3) 1.1025 -0.000067 0.0001 1.1026
11. B(H 10,C 4) 1.1004 -0.000052 0.0001 1.1005
12. B(H 11,C 5) 1.1010 0.000017 -0.0000 1.1010
13. B(H 12,C 6) 1.1008 -0.000010 -0.0000 1.1008
14. B(H 13,C 7) 1.1006 -0.000094 0.0001 1.1007
15. A(C 2,C 1,H 8) 113.91 -0.000370 0.10 114.01
16. A(O 0,C 1,C 2) 125.00 0.000785 -0.15 124.86
17. A(O 0,C 1,H 8) 121.09 -0.000416 0.05 121.14
18. A(C 1,C 2,C 7) 120.01 -0.000024 -0.01 120.01
19. A(C 1,C 2,C 3) 120.04 -0.000052 0.04 120.09
20. A(C 3,C 2,C 7) 119.94 0.000076 -0.04 119.91
21. A(C 2,C 3,H 9) 119.36 0.000087 0.00 119.37
22. A(C 2,C 3,C 4) 120.20 0.000224 -0.04 120.16
23. A(C 4,C 3,H 9) 120.44 -0.000311 0.03 120.47
24. A(C 5,C 4,H 10) 120.18 0.000276 -0.01 120.17
25. A(C 3,C 4,H 10) 120.21 0.000011 -0.06 120.15
26. A(C 3,C 4,C 5) 119.61 -0.000287 0.07 119.68
27. A(C 4,C 5,C 6) 120.40 0.000048 -0.03 120.37
28. A(C 6,C 5,H 11) 119.83 0.000045 0.01 119.84
29. A(C 4,C 5,H 11) 119.77 -0.000093 0.02 119.79
30. A(C 7,C 6,H 12) 120.06 -0.000245 0.05 120.11
31. A(C 5,C 6,H 12) 119.92 0.000028 -0.01 119.91
32. A(C 5,C 6,C 7) 120.02 0.000217 -0.04 119.98
33. A(C 6,C 7,H 13) 121.97 -0.000037 -0.06 121.90
34. A(C 2,C 7,H 13) 118.21 0.000315 -0.01 118.20
35. A(C 2,C 7,C 6) 119.82 -0.000278 0.07 119.90
36. D(C 3,C 2,C 1,O 0) -179.94 0.000097 -0.06 -180.00
37. D(C 7,C 2,C 1,O 0) 0.06 0.000104 -0.07 -0.01
38. D(C 3,C 2,C 1,H 8) -0.10 -0.000099 0.07 -0.03
39. D(C 7,C 2,C 1,H 8) 179.90 -0.000092 0.06 179.96
40. D(C 4,C 3,C 2,C 7) 0.00 0.000003 -0.00 0.00
41. D(H 9,C 3,C 2,C 1) -0.00 0.000007 -0.01 -0.01
42. D(H 9,C 3,C 2,C 7) 179.99 -0.000001 0.00 180.00
43. D(C 4,C 3,C 2,C 1) -180.00 0.000011 -0.01 -180.01
44. D(H 10,C 4,C 3,H 9) 0.00 0.000002 -0.00 0.00
45. D(H 10,C 4,C 3,C 2) 180.00 -0.000002 0.00 180.00
46. D(C 5,C 4,C 3,H 9) -179.99 0.000002 -0.00 -180.00
47. D(C 5,C 4,C 3,C 2) 0.00 -0.000002 0.00 0.00
48. D(H 11,C 5,C 4,C 3) 180.00 0.000000 0.00 180.00
49. D(C 6,C 5,C 4,H 10) -180.00 0.000001 -0.00 -180.00
50. D(C 6,C 5,C 4,C 3) -0.00 0.000001 -0.00 -0.00
51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 -0.00
52. D(H 12,C 6,C 5,H 11) 0.00 -0.000001 0.00 0.01
53. D(H 12,C 6,C 5,C 4) -180.00 -0.000002 0.00 -179.99
54. D(C 7,C 6,C 5,H 11) -180.00 -0.000000 -0.00 -180.00
55. D(C 7,C 6,C 5,C 4) 0.00 -0.000001 0.00 0.00
56. D(H 13,C 7,C 6,H 12) -0.00 -0.000002 0.00 -0.00
57. D(C 2,C 7,C 6,H 12) 180.00 0.000003 -0.00 180.00
58. D(C 2,C 7,C 6,C 5) 0.00 0.000002 -0.00 -0.00
59. D(H 13,C 7,C 2,C 3) 180.00 0.000001 -0.00 180.00
60. D(H 13,C 7,C 2,C 1) -0.00 -0.000006 0.01 0.00
61. D(H 13,C 7,C 6,C 5) 180.00 -0.000002 0.00 180.00
62. D(C 6,C 7,C 2,C 3) -0.00 -0.000004 0.00 -0.00
63. D(C 6,C 7,C 2,C 1) 180.00 -0.000011 0.01 180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.363 %)
Internal coordinates : 0.000 s ( 1.291 %)
B/P matrices and projection : 0.000 s (34.075 %)
Hessian update/contruction : 0.000 s (12.841 %)
Making the step : 0.000 s (26.686 %)
Converting the step to Cartesian: 0.000 s ( 2.367 %)
Storing new data : 0.000 s ( 1.363 %)
Checking convergence : 0.000 s ( 1.937 %)
Final printing : 0.000 s (18.077 %)
Total time : 0.001 s
Time for energy+gradient : 4.307 s
Time for complete geometry iter : 4.856 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.931826 1.238414 -0.500100
C 2.324793 0.186835 -0.388608
C 0.864408 0.071627 -0.144619
C 0.265248 -1.198348 -0.032226
C -1.112952 -1.308982 0.198179
C -1.893881 -0.147292 0.316475
C -1.299785 1.124246 0.204957
C 0.074764 1.235420 -0.024864
H 2.859360 -0.809730 -0.466928
H 0.890491 -2.101509 -0.127284
H -1.580721 -2.301245 0.285901
H -2.976576 -0.232077 0.497416
H -1.918905 2.029509 0.298994
H 0.571933 2.213132 -0.117295
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.540348 2.340263 -0.945052
1 C 6.0000 0 12.011 4.393222 0.353068 -0.734362
2 C 6.0000 0 12.011 1.633494 0.135355 -0.273291
3 C 6.0000 0 12.011 0.501246 -2.264550 -0.060899
4 C 6.0000 0 12.011 -2.103175 -2.473618 0.374505
5 C 6.0000 0 12.011 -3.578916 -0.278342 0.598051
6 C 6.0000 0 12.011 -2.456238 2.124517 0.387312
7 C 6.0000 0 12.011 0.141283 2.334606 -0.046986
8 H 1.0000 0 1.008 5.403408 -1.530169 -0.882366
9 H 1.0000 0 1.008 1.682785 -3.971276 -0.240532
10 H 1.0000 0 1.008 -2.987130 -4.348723 0.540275
11 H 1.0000 0 1.008 -5.624913 -0.438563 0.939980
12 H 1.0000 0 1.008 -3.626206 3.835217 0.565016
13 H 1.0000 0 1.008 1.080796 4.182213 -0.221655
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.219317964891 0.00000000 0.00000000
C 2 1 0 1.485102159480 124.85400124 0.00000000
C 3 2 1 1.408708676815 120.08544507 180.00084346
C 4 3 2 1.401699964098 120.16321170 179.99399224
C 5 4 3 1.404765750273 119.68062684 0.00000000
C 6 5 4 1.407904760843 120.37222427 0.00000000
C 7 6 5 1.398056265493 119.98119196 0.00000000
H 2 1 3 1.133596042148 121.13753565 180.03288726
H 4 3 2 1.102572029590 119.36671995 0.00000000
H 5 4 3 1.100494854854 120.14538150 179.99807828
H 6 5 4 1.100979600695 119.79097607 179.99755205
H 7 6 5 1.100751703693 119.91022243 180.00564254
H 8 7 6 1.100745215485 121.90467117 180.00198294
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.304177023813 0.00000000 0.00000000
C 2 1 0 2.806436362313 124.85400124 0.00000000
C 3 2 1 2.662073601658 120.08544507 180.00084346
C 4 3 2 2.648829054072 120.16321170 179.99399224
C 5 4 3 2.654622550329 119.68062684 0.00000000
C 6 5 4 2.660554420638 120.37222427 0.00000000
C 7 6 5 2.641943461594 119.98119196 0.00000000
H 2 1 3 2.142186066157 121.13753565 180.03288726
H 4 3 2 2.083559178847 119.36671995 0.00000000
H 5 4 3 2.079633887464 120.14538150 179.99807828
H 6 5 4 2.080549924347 119.79097607 179.99755205
H 7 6 5 2.080119261426 119.91022243 180.00564254
H 8 7 6 2.080107000491 121.90467117 180.00198294
************************************************************
* 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 ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2098
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5735
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 242 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 167 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.20
MB left = 4089.80
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.780327130971 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.173e-04
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 ... 0.001 sec
Total time needed ... 0.003 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 ... 67609
Total number of batches ... 1062
Average number of points per batch ... 63
Average number of grid points per atom ... 4829
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8994747087344308 0.00e+00 1.64e-04 1.13e-03 5.82e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -344.8994806157703010 -5.91e-06 5.62e-05 3.11e-04 4.92e-05 0.1
3 -344.8994808321126015 -2.16e-07 4.55e-05 5.20e-04 6.89e-05 0.1
4 -344.8994807328594447 9.93e-08 3.33e-05 3.56e-04 9.96e-05 0.1
5 -344.8994808930138447 -1.60e-07 1.59e-05 1.35e-04 3.43e-05 0.1
6 -344.8994808737580229 1.93e-08 1.10e-05 6.37e-05 4.08e-05 0.1
7 -344.8994809072270868 -3.35e-08 3.14e-06 2.43e-05 3.25e-06 0.1
8 -344.8994809092484388 -2.02e-09 2.08e-06 1.64e-05 6.42e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89948090931722 Eh -9385.19201 eV
Components:
Nuclear Repulsion : 318.78032713097053 Eh 8674.45370 eV
Electronic Energy : -663.67980804028775 Eh -18059.64571 eV
One Electron Energy: -1097.83353328488693 Eh -29873.56918 eV
Two Electron Energy: 434.15372524459917 Eh 11813.92347 eV
Virial components:
Potential Energy : -686.28465253314039 Eh -18674.75480 eV
Kinetic Energy : 341.38517162382317 Eh 9289.56279 eV
Virial Ratio : 2.01029426459497
DFT components:
N(Alpha) : 28.000022508739 electrons
N(Beta) : 28.000022508739 electrons
N(Total) : 56.000045017478 electrons
E(X) : -46.358118312811 Eh
E(C) : -1.858170194261 Eh
E(XC) : -48.216288507072 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0214e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6386e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0794e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3167e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.4231e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1927e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013934351
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.913415259953
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000324338 0.000127635 -0.000055219
2 C : 0.000378839 0.000005377 -0.000063062
3 C : 0.000167202 0.000006306 -0.000027890
4 C : 0.000011404 -0.000294483 0.000001032
5 C : -0.000207700 -0.000269328 0.000037239
6 C : -0.000308077 -0.000024699 0.000051497
7 C : -0.000266018 0.000226640 0.000041991
8 C : -0.000041271 0.000249948 0.000004355
9 H : 0.000110970 -0.000001664 -0.000018423
10 H : 0.000032662 -0.000122496 -0.000004218
11 H : -0.000053439 -0.000098229 0.000009872
12 H : -0.000104636 -0.000008019 0.000017487
13 H : -0.000070282 0.000090112 0.000010796
14 H : 0.000026006 0.000112900 -0.000005456
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 ... 0.0009329038
RMS gradient ... 0.0001439502
MAX gradient ... 0.0003788395
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000131240 -0.000122201 -0.000000323
2 C : -0.000297069 0.000280539 -0.000002731
3 C : 0.000009297 -0.000334027 0.000012391
4 C : 0.000202779 0.000263304 -0.000036513
5 C : -0.000319001 -0.000055237 0.000050812
6 C : 0.000021664 0.000137331 -0.000004694
7 C : 0.000002798 -0.000093191 0.000002980
8 C : 0.000266112 0.000039795 -0.000043218
9 H : 0.000088222 -0.000059377 0.000001872
10 H : -0.000116758 -0.000083705 0.000016992
11 H : 0.000162144 -0.000066458 -0.000029343
12 H : 0.000002206 -0.000035375 0.000000067
13 H : 0.000042906 0.000038284 -0.000004339
14 H : -0.000196541 0.000090318 0.000036047
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000418555 0.0000036943 -0.0002241731
Norm of the Cartesian gradient ... 0.0008653909
RMS gradient ... 0.0001335327
MAX gradient ... 0.0003340274
-------
TIMINGS
-------
Total SCF gradient time .... 0.533 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 3.3%)
RI-J Coulomb gradient .... 0.137 sec ( 25.8%)
XC gradient .... 0.336 sec ( 63.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14
Number of internal coordinates .... 63
Current Energy .... -344.913415260 Eh
Current gradient norm .... 0.000865391 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 .... 0.999995383
Lowest eigenvalues of augmented Hessian:
-0.000001834 0.014063445 0.024602657 0.029104085 0.029120018
Length of the computed step .... 0.003038788
The final length of the internal step .... 0.003038788
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0003828513
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0006598067 RMS(Int)= 1.1194633801
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000917
Previously predicted energy change .... -0.000003154
Actually observed energy change .... -0.000003774
Ratio of predicted to observed change .... 1.196539404
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000037735 0.0000050000 YES
RMS gradient 0.0000787111 0.0001000000 YES
MAX gradient 0.0002587095 0.0003000000 YES
RMS step 0.0003828513 0.0020000000 YES
MAX step 0.0012680858 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.07
Max(Dihed) 0.02 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,O 0) 1.2193 -0.000037 0.0000 1.2193
2. B(C 2,C 1) 1.4851 -0.000068 0.0001 1.4852
3. B(C 3,C 2) 1.4087 -0.000105 0.0001 1.4088
4. B(C 4,C 3) 1.4017 0.000079 -0.0001 1.4016
5. B(C 5,C 4) 1.4048 -0.000003 -0.0000 1.4048
6. B(C 6,C 5) 1.4079 -0.000016 -0.0000 1.4079
7. B(C 7,C 2) 1.4115 0.000066 -0.0001 1.4114
8. B(C 7,C 6) 1.3981 0.000016 -0.0000 1.3980
9. B(H 8,C 1) 1.1336 0.000090 -0.0003 1.1333
10. B(H 9,C 3) 1.1026 0.000002 -0.0000 1.1026
11. B(H 10,C 4) 1.1005 -0.000011 0.0000 1.1005
12. B(H 11,C 5) 1.1010 0.000001 -0.0000 1.1010
13. B(H 12,C 6) 1.1008 0.000006 -0.0000 1.1007
14. B(H 13,C 7) 1.1007 -0.000012 0.0000 1.1008
15. A(C 2,C 1,H 8) 114.01 -0.000057 0.01 114.02
16. A(O 0,C 1,C 2) 124.85 0.000224 -0.06 124.80
17. A(O 0,C 1,H 8) 121.14 -0.000167 0.04 121.18
18. A(C 1,C 2,C 7) 120.01 -0.000006 0.00 120.01
19. A(C 1,C 2,C 3) 120.09 0.000042 -0.02 120.07
20. A(C 3,C 2,C 7) 119.91 -0.000036 0.01 119.92
21. A(C 2,C 3,H 9) 119.37 0.000099 -0.03 119.34
22. A(C 2,C 3,C 4) 120.16 0.000096 -0.02 120.14
23. A(C 4,C 3,H 9) 120.47 -0.000195 0.05 120.52
24. A(C 5,C 4,H 10) 120.17 0.000216 -0.06 120.11
25. A(C 3,C 4,H 10) 120.15 -0.000162 0.05 120.20
26. A(C 3,C 4,C 5) 119.68 -0.000054 0.01 119.69
27. A(C 4,C 5,C 6) 120.37 -0.000040 0.01 120.38
28. A(C 6,C 5,H 11) 119.84 0.000062 -0.02 119.82
29. A(C 4,C 5,H 11) 119.79 -0.000022 0.01 119.80
30. A(C 7,C 6,H 12) 120.11 -0.000100 0.02 120.13
31. A(C 5,C 6,H 12) 119.91 0.000010 -0.00 119.91
32. A(C 5,C 6,C 7) 119.98 0.000090 -0.02 119.96
33. A(C 6,C 7,H 13) 121.90 -0.000204 0.06 121.97
34. A(C 2,C 7,H 13) 118.20 0.000259 -0.07 118.13
35. A(C 2,C 7,C 6) 119.90 -0.000055 0.01 119.91
36. D(C 3,C 2,C 1,O 0) -180.00 0.000018 -0.02 -180.02
37. D(C 7,C 2,C 1,O 0) -0.01 0.000017 -0.02 -0.03
38. D(C 3,C 2,C 1,H 8) -0.03 -0.000016 0.02 -0.01
39. D(C 7,C 2,C 1,H 8) 179.96 -0.000017 0.02 179.98
40. D(C 4,C 3,C 2,C 7) 0.00 0.000000 -0.00 0.00
41. D(H 9,C 3,C 2,C 1) -0.01 -0.000001 0.00 -0.01
42. D(H 9,C 3,C 2,C 7) 180.00 0.000000 -0.00 180.00
43. D(C 4,C 3,C 2,C 1) 179.99 -0.000001 0.00 180.00
44. D(H 10,C 4,C 3,H 9) 0.00 0.000000 -0.00 0.00
45. D(H 10,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00
46. D(C 5,C 4,C 3,H 9) -180.00 -0.000000 -0.00 -180.00
47. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 -0.00 0.00
48. D(H 11,C 5,C 4,C 3) 180.00 0.000000 0.00 180.00
49. D(C 6,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00
50. D(C 6,C 5,C 4,C 3) -0.00 0.000000 0.00 -0.00
51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 0.00
52. D(H 12,C 6,C 5,H 11) 0.01 -0.000000 0.00 0.01
53. D(H 12,C 6,C 5,C 4) -179.99 0.000000 -0.00 -179.99
54. D(C 7,C 6,C 5,H 11) -180.00 -0.000000 0.00 -180.00
55. D(C 7,C 6,C 5,C 4) 0.00 0.000000 -0.00 0.00
56. D(H 13,C 7,C 6,H 12) -0.00 0.000000 -0.00 -0.00
57. D(C 2,C 7,C 6,H 12) 180.00 0.000000 -0.00 180.00
58. D(C 2,C 7,C 6,C 5) -0.00 0.000000 -0.00 -0.00
59. D(H 13,C 7,C 2,C 3) 180.00 -0.000001 0.00 180.00
60. D(H 13,C 7,C 2,C 1) 0.00 0.000000 -0.00 0.00
61. D(H 13,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00
62. D(C 6,C 7,C 2,C 3) -0.00 -0.000000 0.00 0.00
63. D(C 6,C 7,C 2,C 1) -179.99 0.000001 -0.00 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.261 %)
Internal coordinates : 0.000 s ( 1.401 %)
B/P matrices and projection : 0.000 s (34.314 %)
Hessian update/contruction : 0.000 s (12.605 %)
Making the step : 0.000 s (26.961 %)
Converting the step to Cartesian: 0.000 s ( 2.311 %)
Storing new data : 0.000 s ( 1.401 %)
Checking convergence : 0.000 s ( 2.171 %)
Final printing : 0.000 s (17.577 %)
Total time : 0.001 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 7 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 2.930846 1.238858 -0.500156
C 2.324808 0.186714 -0.388446
C 0.864306 0.071582 -0.144482
C 0.265356 -1.198621 -0.032167
C -1.112765 -1.309004 0.198142
C -1.893715 -0.147326 0.316410
C -1.299883 1.124331 0.204973
C 0.074678 1.235288 -0.024772
H 2.859307 -0.809543 -0.467104
H 0.891261 -2.101314 -0.127313
H -1.581591 -2.300786 0.285990
H -2.976429 -0.231994 0.497292
H -1.919245 2.029414 0.299024
H 0.573067 2.212399 -0.117394
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 5.538497 2.341102 -0.945157
1 C 6.0000 0 12.011 4.393251 0.352838 -0.734056
2 C 6.0000 0 12.011 1.633301 0.135270 -0.273032
3 C 6.0000 0 12.011 0.501451 -2.265065 -0.060786
4 C 6.0000 0 12.011 -2.102820 -2.473658 0.374434
5 C 6.0000 0 12.011 -3.578603 -0.278407 0.597928
6 C 6.0000 0 12.011 -2.456424 2.124678 0.387343
7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812
8 H 1.0000 0 1.008 5.403308 -1.529814 -0.882699
9 H 1.0000 0 1.008 1.684240 -3.970908 -0.240587
10 H 1.0000 0 1.008 -2.988773 -4.347855 0.540442
11 H 1.0000 0 1.008 -5.624635 -0.438405 0.939746
12 H 1.0000 0 1.008 -3.626848 3.835037 0.565074
13 H 1.0000 0 1.008 1.082940 4.180828 -0.221842
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.219331050306 0.00000000 0.00000000
C 2 1 0 1.485207488963 124.79882986 0.00000000
C 3 2 1 1.408818464814 120.07005014 179.97725257
C 4 3 2 1.401586160925 120.14116823 179.99585535
C 5 4 3 1.404765147492 119.69145438 0.00000000
C 6 5 4 1.407894854277 120.38350302 0.00000000
C 7 6 5 1.398039129072 119.96012618 0.00000000
H 2 1 3 1.133315259028 121.18238267 179.98791967
H 4 3 2 1.102572029486 119.33647074 0.00000000
H 5 4 3 1.100521174584 120.19618749 179.99747383
H 6 5 4 1.100979005626 119.79801699 179.99775163
H 7 6 5 1.100740363030 119.90674998 180.00548360
H 8 7 6 1.100779544056 121.96719163 180.00037967
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.304201751665 0.00000000 0.00000000
C 2 1 0 2.806635406189 124.79882986 0.00000000
C 3 2 1 2.662281070910 120.07005014 179.97725257
C 4 3 2 2.648613997242 120.14116823 179.99585535
C 5 4 3 2.654621411237 119.69145438 0.00000000
C 6 5 4 2.660535699940 120.38350302 0.00000000
C 7 6 5 2.641911078452 119.96012618 0.00000000
H 2 1 3 2.141655462957 121.18238267 179.98791967
H 4 3 2 2.083559178651 119.33647074 0.00000000
H 5 4 3 2.079683624545 120.19618749 179.99747383
H 6 5 4 2.080548799831 119.79801699 179.99775163
H 7 6 5 2.080097830681 119.90674998 180.00548360
H 8 7 6 2.080171872088 121.96719163 180.00037967
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8H basis set group => 3
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8H basis set group => 3
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 14
Number of basis functions ... 142
Number of shells ... 66
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 ... 458
# of shells in Aux-J ... 150
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 = 66
=> 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 ... 2211
Shell pairs after pre-screening ... 2098
Total number of primitive shell pairs ... 8123
Primitive shell pairs kept ... 5735
la=0 lb=0: 629 shell pairs
la=1 lb=0: 757 shell pairs
la=1 lb=1: 242 shell pairs
la=2 lb=0: 269 shell pairs
la=2 lb=1: 167 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 142 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.20
MB left = 4089.80
MB needed = 0.31
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792815357532 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.173e-04
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 ... 0.001 sec
Total time needed ... 0.003 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 ... 67607
Total number of batches ... 1062
Average number of points per batch ... 63
Average number of grid points per atom ... 4829
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... 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 .... 458
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 56
Basis Dimension Dim .... 142
Nuclear Repulsion ENuc .... 318.7928153575 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: 8.7 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 -344.8994807714198600 0.00e+00 8.95e-05 6.25e-04 2.22e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -344.8994814674165923 -6.96e-07 2.65e-05 1.26e-04 2.05e-05 0.1
3 -344.8994814605603665 6.86e-09 2.17e-05 2.70e-04 6.50e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -344.89948149356377 Eh -9385.19203 eV
Components:
Nuclear Repulsion : 318.79281535753245 Eh 8674.79352 eV
Electronic Energy : -663.69229685109622 Eh -18059.98555 eV
One Electron Energy: -1097.85877477193435 Eh -29874.25604 eV
Two Electron Energy: 434.16647792083813 Eh 11814.27049 eV
Virial components:
Potential Energy : -686.28516643059424 Eh -18674.76879 eV
Kinetic Energy : 341.38568493703042 Eh 9289.57676 eV
Virial Ratio : 2.01029274721107
DFT components:
N(Alpha) : 28.000022747655 electrons
N(Beta) : 28.000022747655 electrons
N(Total) : 56.000045495311 electrons
E(X) : -46.358235612586 Eh
E(C) : -1.858181541549 Eh
E(XC) : -48.216417154135 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.8562e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7017e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1666e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 3.7721e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.4956e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1443e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.754473 -510.3352
1 2.0000 -9.979547 -271.5573
2 2.0000 -9.923997 -270.0457
3 2.0000 -9.923502 -270.0322
4 2.0000 -9.920517 -269.9510
5 2.0000 -9.919270 -269.9171
6 2.0000 -9.918488 -269.8958
7 2.0000 -9.917722 -269.8749
8 2.0000 -0.940556 -25.5938
9 2.0000 -0.786504 -21.4019
10 2.0000 -0.695181 -18.9168
11 2.0000 -0.682856 -18.5814
12 2.0000 -0.584934 -15.9169
13 2.0000 -0.555481 -15.1154
14 2.0000 -0.512399 -13.9431
15 2.0000 -0.468320 -12.7436
16 2.0000 -0.431528 -11.7425
17 2.0000 -0.411161 -11.1883
18 2.0000 -0.392785 -10.6882
19 2.0000 -0.386582 -10.5194
20 2.0000 -0.372408 -10.1337
21 2.0000 -0.369256 -10.0480
22 2.0000 -0.331362 -9.0168
23 2.0000 -0.326390 -8.8815
24 2.0000 -0.313213 -8.5230
25 2.0000 -0.247677 -6.7396
26 2.0000 -0.244796 -6.6612
27 2.0000 -0.210543 -5.7292
28 0.0000 -0.100318 -2.7298
29 0.0000 -0.055897 -1.5210
30 0.0000 -0.008269 -0.2250
31 0.0000 0.031972 0.8700
32 0.0000 0.055029 1.4974
33 0.0000 0.083312 2.2670
34 0.0000 0.090382 2.4594
35 0.0000 0.099386 2.7044
36 0.0000 0.116792 3.1781
37 0.0000 0.122990 3.3467
38 0.0000 0.195431 5.3179
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.165455
1 C : 0.134595
2 C : -0.030621
3 C : 0.002310
4 C : 0.009344
5 C : 0.017024
6 C : 0.010142
7 C : 0.016268
8 H : -0.018462
9 H : -0.002871
10 H : 0.004737
11 H : 0.008519
12 H : 0.007215
13 H : 0.007252
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.758329 s : 3.758329
pz : 1.293666 p : 4.389868
px : 1.665826
py : 1.430376
dz2 : 0.001885 d : 0.017258
dxz : 0.001437
dyz : 0.004083
dx2y2 : 0.004480
dxy : 0.005373
1 C s : 3.174549 s : 3.174549
pz : 0.801575 p : 2.609981
px : 0.920597
py : 0.887809
dz2 : 0.004480 d : 0.080874
dxz : 0.008076
dyz : 0.010829
dx2y2 : 0.032925
dxy : 0.024565
2 C s : 3.074021 s : 3.074021
pz : 1.003356 p : 2.920142
px : 0.950390
py : 0.966396
dz2 : 0.002811 d : 0.036458
dxz : 0.003659
dyz : 0.006403
dx2y2 : 0.012995
dxy : 0.010589
3 C s : 3.220377 s : 3.220377
pz : 0.959422 p : 2.746212
px : 0.893275
py : 0.893515
dz2 : 0.002395 d : 0.031101
dxz : 0.004910
dyz : 0.003532
dx2y2 : 0.008876
dxy : 0.011388
4 C s : 3.176120 s : 3.176120
pz : 0.981627 p : 2.783270
px : 0.939253
py : 0.862390
dz2 : 0.002343 d : 0.031266
dxz : 0.004986
dyz : 0.003079
dx2y2 : 0.010165
dxy : 0.010693
5 C s : 3.175997 s : 3.175997
pz : 0.954752 p : 2.775462
px : 0.856766
py : 0.963944
dz2 : 0.002152 d : 0.031517
dxz : 0.002347
dyz : 0.006168
dx2y2 : 0.011657
dxy : 0.009194
6 C s : 3.179735 s : 3.179735
pz : 0.978363 p : 2.778747
px : 0.924183
py : 0.876201
dz2 : 0.002326 d : 0.031375
dxz : 0.004535
dyz : 0.003520
dx2y2 : 0.009434
dxy : 0.011561
7 C s : 3.241401 s : 3.241401
pz : 0.930525 p : 2.711368
px : 0.893618
py : 0.887225
dz2 : 0.002352 d : 0.030963
dxz : 0.005262
dyz : 0.003058
dx2y2 : 0.009312
dxy : 0.010979
8 H s : 0.999918 s : 0.999918
pz : 0.002488 p : 0.018543
px : 0.005401
py : 0.010654
9 H s : 0.980351 s : 0.980351
pz : 0.004772 p : 0.022520
px : 0.007012
py : 0.010735
10 H s : 0.972856 s : 0.972856
pz : 0.004851 p : 0.022407
px : 0.005441
py : 0.012115
11 H s : 0.969223 s : 0.969223
pz : 0.004915 p : 0.022258
px : 0.013835
py : 0.003508
12 H s : 0.970429 s : 0.970429
pz : 0.004775 p : 0.022356
px : 0.006866
py : 0.010715
13 H s : 0.969934 s : 0.969934
pz : 0.004472 p : 0.022814
px : 0.006286
py : 0.012056
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.120325
1 C : 0.088930
2 C : -0.084621
3 C : -0.006358
4 C : -0.027739
5 C : -0.009562
6 C : -0.024570
7 C : 0.010818
8 H : -0.007774
9 H : 0.033669
10 H : 0.035898
11 H : 0.036301
12 H : 0.036603
13 H : 0.038731
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.560540 s : 3.560540
pz : 1.289586 p : 4.529831
px : 1.691183
py : 1.549063
dz2 : 0.004084 d : 0.029953
dxz : 0.001829
dyz : 0.005171
dx2y2 : 0.007923
dxy : 0.010946
1 C s : 2.900282 s : 2.900282
pz : 0.792251 p : 2.815752
px : 1.017273
py : 1.006228
dz2 : 0.011532 d : 0.195037
dxz : 0.016297
dyz : 0.019575
dx2y2 : 0.086088
dxy : 0.061546
2 C s : 2.875809 s : 2.875809
pz : 0.982732 p : 3.106948
px : 1.050785
py : 1.073431
dz2 : 0.007942 d : 0.101864
dxz : 0.007772
dyz : 0.013733
dx2y2 : 0.039172
dxy : 0.033245
3 C s : 2.872271 s : 2.872271
pz : 0.948758 p : 3.048262
px : 1.052789
py : 1.046715
dz2 : 0.005985 d : 0.085825
dxz : 0.010545
dyz : 0.007321
dx2y2 : 0.027969
dxy : 0.034005
4 C s : 2.870930 s : 2.870930
pz : 0.969136 p : 3.071142
px : 1.057337
py : 1.044670
dz2 : 0.006008 d : 0.085667
dxz : 0.011043
dyz : 0.006053
dx2y2 : 0.030624
dxy : 0.031939
5 C s : 2.875697 s : 2.875697
pz : 0.942779 p : 3.048603
px : 1.038491
py : 1.067333
dz2 : 0.005610 d : 0.085261
dxz : 0.004357
dyz : 0.013376
dx2y2 : 0.033606
dxy : 0.028312
6 C s : 2.871372 s : 2.871372
pz : 0.964124 p : 3.067362
px : 1.056871
py : 1.046368
dz2 : 0.005943 d : 0.085836
dxz : 0.009738
dyz : 0.007144
dx2y2 : 0.028985
dxy : 0.034025
7 C s : 2.872489 s : 2.872489
pz : 0.927819 p : 3.031591
px : 1.051332
py : 1.052440
dz2 : 0.005938 d : 0.085103
dxz : 0.011401
dyz : 0.006097
dx2y2 : 0.028747
dxy : 0.032919
8 H s : 0.944676 s : 0.944676
pz : 0.008007 p : 0.063098
px : 0.017041
py : 0.038049
9 H s : 0.898988 s : 0.898988
pz : 0.013612 p : 0.067344
px : 0.021546
py : 0.032186
10 H s : 0.897687 s : 0.897687
pz : 0.013826 p : 0.066415
px : 0.016532
py : 0.036058
11 H s : 0.897437 s : 0.897437
pz : 0.014025 p : 0.066262
px : 0.041119
py : 0.011118
12 H s : 0.897118 s : 0.897118
pz : 0.013667 p : 0.066279
px : 0.020621
py : 0.031991
13 H s : 0.892051 s : 0.892051
pz : 0.012875 p : 0.069218
px : 0.019653
py : 0.036690
*****************************
* 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 O 8.1655 8.0000 -0.1655 2.3139 2.3139 0.0000
1 C 5.8654 6.0000 0.1346 4.0726 4.0726 -0.0000
2 C 6.0306 6.0000 -0.0306 3.7307 3.7307 -0.0000
3 C 5.9977 6.0000 0.0023 3.8209 3.8209 -0.0000
4 C 5.9907 6.0000 0.0093 3.8461 3.8461 0.0000
5 C 5.9830 6.0000 0.0170 3.8306 3.8306 -0.0000
6 C 5.9899 6.0000 0.0101 3.8205 3.8205 -0.0000
7 C 5.9837 6.0000 0.0163 3.8478 3.8478 -0.0000
8 H 1.0185 1.0000 -0.0185 0.9789 0.9789 -0.0000
9 H 1.0029 1.0000 -0.0029 0.9904 0.9904 -0.0000
10 H 0.9953 1.0000 0.0047 0.9794 0.9794 0.0000
11 H 0.9915 1.0000 0.0085 0.9788 0.9788 -0.0000
12 H 0.9928 1.0000 0.0072 0.9797 0.9797 -0.0000
13 H 0.9927 1.0000 0.0073 1.0094 1.0094 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 2.1378 B( 1-C , 2-C ) : 0.9871 B( 1-C , 8-H ) : 0.9231
B( 2-C , 3-C ) : 1.3355 B( 2-C , 7-C ) : 1.3443 B( 3-C , 4-C ) : 1.3820
B( 3-C , 9-H ) : 0.9727 B( 4-C , 5-C ) : 1.3840 B( 4-C , 10-H ) : 0.9764
B( 5-C , 6-C ) : 1.3593 B( 5-C , 11-H ) : 0.9762 B( 6-C , 7-C ) : 1.3878
B( 6-C , 12-H ) : 0.9789 B( 7-C , 13-H ) : 0.9745
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.780 sec
Sum of individual times .... 0.701 sec ( 89.8%)
SCF preparation .... 0.415 sec ( 53.2%)
Fock matrix formation .... 0.234 sec ( 29.9%)
Startup .... 0.001 sec ( 0.5% of F)
Split-RI-J .... 0.081 sec ( 34.8% of F)
XC integration .... 0.203 sec ( 87.0% of F)
Basis function eval. .... 0.057 sec ( 28.3% of XC)
Density eval. .... 0.032 sec ( 15.7% of XC)
XC-Functional eval. .... 0.011 sec ( 5.4% of XC)
XC-Potential eval. .... 0.045 sec ( 22.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.2%)
Population analysis .... 0.024 sec ( 3.0%)
Orbital Transformation .... 0.005 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.006 sec ( 0.7%)
SOSCF solution .... 0.013 sec ( 1.7%)
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.013934971
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -344.913416464416
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 14
Number of basis functions ... 142
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 ... 0.630086 0.323446 -0.108108
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 : -344.8994814935637692 Eh
Basis : AO
X Y Z
Electronic contribution: 2.853524895 1.406733536 -0.488947608
Nuclear contribution : -3.858950350 -2.075202983 0.663068755
-----------------------------------------
Total Dipole Moment : -1.005425455 -0.668469447 0.174121147
-----------------------------------------
Magnitude (a.u.) : 1.219856516
Magnitude (Debye) : 3.100628854
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.172144 0.051553 0.039672
Rotational constants in MHz : 5160.753255 1545.532166 1189.348455
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.158157 0.383042 0.000171
x,y,z [Debye]: -2.943802 0.973615 0.000435
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 6.9 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 ... 32.296 sec (= 0.538 min)
Startup calculation ... 7.133 sec (= 0.119 min) 22.1 %
SCF iterations ... 16.824 sec (= 0.280 min) 52.1 %
Property calculations ... 0.596 sec (= 0.010 min) 1.8 %
SCF Gradient evaluation ... 7.728 sec (= 0.129 min) 23.9 %
Geometry relaxation ... 0.014 sec (= 0.000 min) 0.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 37 seconds 115 msec
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