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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
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,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 12:01:42 2026
* Host name: algochem-pc1
* Process ID: 24340
* Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid
***********************************
***************************************
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 .... 60
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 .... 89
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,O 0) 1.3882 0.563348
2. B(C 2,C 1) 1.4666 0.471499
3. B(C 3,C 2) 1.3137 0.826867
4. B(C 4,C 3) 1.4356 0.528367
5. B(C 5,C 4) 1.3770 0.655393
6. B(C 6,C 5) 1.3820 0.643420
7. B(C 7,C 6) 1.3785 0.651792
8. B(C 8,C 7) 1.3879 0.629600
9. B(O 9,C 8) 1.3995 0.540345
10. B(C 10,C 8) 1.3809 0.645989
11. B(C 10,C 4) 1.3810 0.645902
12. B(O 11,C 1) 1.2621 0.895213
13. B(H 12,O 0) 1.0294 0.402959
14. B(H 13,C 2) 1.0578 0.405328
15. B(H 14,C 3) 1.0936 0.355354
16. B(H 15,C 5) 1.0658 0.393529
17. B(H 16,C 6) 1.0905 0.359444
18. B(H 17,C 7) 1.0798 0.373870
19. B(H 18,O 9) 1.0017 0.446170
20. B(H 19,C 10) 1.0767 0.378173
21. A(C 1,O 0,H 12) 119.9970 0.348663
22. A(C 2,C 1,O 11) 120.2043 0.438549
23. A(O 0,C 1,O 11) 117.1438 0.449923
24. A(O 0,C 1,C 2) 122.6519 0.403761
25. A(C 3,C 2,H 13) 121.0574 0.378325
26. A(C 1,C 2,H 13) 118.4487 0.343783
27. A(C 1,C 2,C 3) 120.4938 0.435171
28. A(C 2,C 3,C 4) 124.3425 0.444209
29. A(C 2,C 3,H 14) 116.0376 0.369836
30. A(C 4,C 3,H 14) 119.6200 0.342764
31. A(C 5,C 4,C 10) 116.7379 0.441681
32. A(C 3,C 4,C 10) 120.6343 0.424896
33. A(C 3,C 4,C 5) 122.6277 0.426007
34. A(C 4,C 5,C 6) 120.4337 0.441374
35. A(C 6,C 5,H 15) 117.2302 0.360534
36. A(C 4,C 5,H 15) 122.3361 0.361670
37. A(C 7,C 6,H 16) 117.1667 0.355803
38. A(C 5,C 6,C 7) 122.9780 0.440935
39. A(C 5,C 6,H 16) 119.8552 0.355023
40. A(C 6,C 7,C 8) 116.7199 0.439210
41. A(C 8,C 7,H 17) 120.0256 0.356087
42. A(C 6,C 7,H 17) 123.2546 0.358190
43. A(O 9,C 8,C 10) 120.4840 0.423837
44. A(C 7,C 8,C 10) 120.0115 0.438501
45. A(C 7,C 8,O 9) 119.5045 0.421895
46. A(C 8,O 9,H 18) 119.1882 0.352224
47. A(C 8,C 10,H 19) 118.8608 0.358342
48. A(C 4,C 10,H 19) 118.0203 0.358334
49. A(C 4,C 10,C 8) 123.1189 0.440529
50. D(O 11,C 1,O 0,H 12) -39.3940 0.023007
51. D(C 2,C 1,O 0,H 12) 140.6059 0.023007
52. D(H 13,C 2,C 1,O 0) 0.0020 0.015137
53. D(C 3,C 2,C 1,O 0) -179.9985 0.015137
54. D(C 3,C 2,C 1,O 11) 0.0014 0.015137
55. D(H 13,C 2,C 1,O 11) -179.9981 0.015137
56. D(C 4,C 3,C 2,C 1) 179.9996 0.049767
57. D(H 14,C 3,C 2,C 1) -0.0007 0.049767
58. D(H 14,C 3,C 2,H 13) 179.9988 0.049767
59. D(C 4,C 3,C 2,H 13) -0.0009 0.049767
60. D(C 10,C 4,C 3,H 14) 0.0067 0.019053
61. D(C 5,C 4,C 3,H 14) -179.9954 0.019053
62. D(C 5,C 4,C 3,C 2) 0.0042 0.019053
63. D(C 10,C 4,C 3,C 2) -179.9936 0.019053
64. D(C 6,C 5,C 4,C 3) -179.9982 0.029943
65. D(H 15,C 5,C 4,C 10) -179.9993 0.029943
66. D(H 15,C 5,C 4,C 3) 0.0027 0.029943
67. D(C 6,C 5,C 4,C 10) -0.0002 0.029943
68. D(H 16,C 6,C 5,H 15) 0.0000 0.028784
69. D(H 16,C 6,C 5,C 4) -179.9991 0.028784
70. D(C 7,C 6,C 5,H 15) 179.9993 0.028784
71. D(C 7,C 6,C 5,C 4) 0.0001 0.028784
72. D(H 17,C 7,C 6,H 16) -0.0007 0.029591
73. D(H 17,C 7,C 6,C 5) -180.0000 0.029591
74. D(C 8,C 7,C 6,H 16) 179.9992 0.029591
75. D(C 8,C 7,C 6,C 5) -0.0001 0.029591
76. D(C 10,C 8,C 7,H 17) 179.9999 0.027482
77. D(C 10,C 8,C 7,C 6) 0.0000 0.027482
78. D(O 9,C 8,C 7,H 17) -0.0005 0.027482
79. D(O 9,C 8,C 7,C 6) 179.9996 0.027482
80. D(H 18,O 9,C 8,C 7) 145.3080 0.021084
81. D(H 18,O 9,C 8,C 10) -34.6924 0.021084
82. D(H 19,C 10,C 8,O 9) 0.0002 0.029030
83. D(C 4,C 10,C 8,O 9) -179.9997 0.029030
84. D(C 4,C 10,C 8,C 7) -0.0001 0.029030
85. D(H 19,C 10,C 4,C 5) -179.9998 0.029022
86. D(H 19,C 10,C 4,C 3) -0.0018 0.029022
87. D(H 19,C 10,C 8,C 7) 179.9998 0.029030
88. D(C 8,C 10,C 4,C 5) 0.0002 0.029022
89. D(C 8,C 10,C 4,C 3) 179.9982 0.029022
-----------------------------------------------------------------
Number of atoms .... 20
Number of degrees of freedom .... 89
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.657393 0.325536 -0.194553
C 3.494819 -0.425194 -0.085583
C 2.158120 0.177736 -0.112287
C 1.085688 -0.573518 -0.005647
C -0.259378 -0.071939 -0.021609
C -0.550790 1.267451 -0.152769
C -1.863102 1.700671 -0.162478
C -2.936865 0.844283 -0.044770
C -2.646255 -0.506397 0.087585
O -3.692525 -1.427646 0.211293
C -1.332802 -0.932661 0.096541
O 3.625605 -1.674165 0.040400
H 5.479513 0.087037 0.377180
H 2.080776 1.227281 -0.219057
H 1.260746 -1.647742 0.101044
H 0.208384 2.009191 -0.250142
H -2.083117 2.763627 -0.266885
H -3.963814 1.177842 -0.051802
H -3.593853 -2.336711 -0.197593
H -1.128544 -1.984681 0.200226
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.801197 0.615174 -0.367652
1 C 6.0000 0 12.011 6.604251 -0.803500 -0.161728
2 C 6.0000 0 12.011 4.078256 0.335872 -0.212192
3 C 6.0000 0 12.011 2.051653 -1.083792 -0.010671
4 C 6.0000 0 12.011 -0.490153 -0.135945 -0.040835
5 C 6.0000 0 12.011 -1.040842 2.395135 -0.288692
6 C 6.0000 0 12.011 -3.520753 3.213802 -0.307039
7 C 6.0000 0 12.011 -5.549871 1.595464 -0.084603
8 C 6.0000 0 12.011 -5.000697 -0.956952 0.165512
9 O 8.0000 0 15.999 -6.977861 -2.697860 0.399286
10 C 6.0000 0 12.011 -2.518631 -1.762474 0.182436
11 O 8.0000 0 15.999 6.851401 -3.163713 0.076345
12 H 1.0000 0 1.008 10.354779 0.164476 0.712767
13 H 1.0000 0 1.008 3.932097 2.319225 -0.413958
14 H 1.0000 0 1.008 2.382465 -3.113781 0.190945
15 H 1.0000 0 1.008 0.393789 3.796821 -0.472700
16 H 1.0000 0 1.008 -3.936521 5.222498 -0.504340
17 H 1.0000 0 1.008 -7.490523 2.225799 -0.097892
18 H 1.0000 0 1.008 -6.791398 -4.415744 -0.373397
19 H 1.0000 0 1.008 -2.132639 -3.750504 0.378372
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.388181652118 0.00000000 0.00000000
C 2 1 0 1.466629436878 122.65194594 0.00000000
C 3 2 1 1.313721833852 120.49383788 180.00151647
C 4 3 2 1.435631854983 124.34246627 179.99961715
C 5 4 3 1.376985646782 122.62772695 0.00000000
C 6 5 4 1.382004565269 120.43368979 180.00184596
C 7 6 5 1.378485603834 122.97803790 0.00000000
C 8 7 6 1.387915156097 116.71986496 0.00000000
O 9 8 7 1.399530029033 119.50446261 179.99963568
C 9 8 7 1.380919979883 120.01154121 0.00000000
O 2 1 3 1.262103503254 117.14380143 180.00008026
H 1 2 3 1.029388989008 119.99702694 140.60593035
H 3 2 1 1.057793285222 118.44871326 0.00000000
H 4 3 2 1.093611208346 116.03756904 0.00000000
H 6 5 4 1.065835302007 122.33609392 0.00000000
H 7 6 5 1.090496620724 119.85524440 180.00088045
H 8 7 6 1.079784841580 123.25457269 180.00003238
H 10 9 8 1.001660171318 119.18817520 145.30797082
H 11 9 8 1.076669861280 118.86075831 179.99983544
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.623283146637 0.00000000 0.00000000
C 2 1 0 2.771527975647 122.65194594 0.00000000
C 3 2 1 2.482574482133 120.49383788 180.00151647
C 4 3 2 2.712951035051 124.34246627 179.99961715
C 5 4 3 2.602125762759 122.62772695 0.00000000
C 6 5 4 2.611610144188 120.43368979 180.00184596
C 7 6 5 2.604960270799 122.97803790 0.00000000
C 8 7 6 2.622779542143 116.71986496 0.00000000
O 9 8 7 2.644728471071 119.50446261 179.99963568
C 9 8 7 2.609560574840 120.01154121 0.00000000
O 2 1 3 2.385029973813 117.14380143 180.00008026
H 1 2 3 1.945263274498 119.99702694 140.60593035
H 3 2 1 1.998939615371 118.44871326 0.00000000
H 4 3 2 2.066625680762 116.03756904 0.00000000
H 6 5 4 2.014136824659 122.33609392 0.00000000
H 7 6 5 2.060739963135 119.85524440 180.00088045
H 8 7 6 2.040497634146 123.25457269 180.00003238
H 10 9 8 1.892863403048 119.18817520 145.30797082
H 11 9 8 2.034611174466 118.86075831 179.99983544
---------------------
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 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 -
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3850
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9908
la=0 lb=0: 1151 shell pairs
la=1 lb=0: 1400 shell pairs
la=1 lb=1: 451 shell pairs
la=2 lb=0: 488 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.30
MB left = 4087.70
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 619.992284284092 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.322e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 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 ... 97974
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4899
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.7 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 .... 676
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 208
Nuclear Repulsion ENuc .... 619.9922842841 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 = 85.999118964
EX = -72.838682555
EC = -2.873984288
EX+EC = -75.712666843
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 ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 11.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.0270371100131115 0.00e+00 1.39e-02 1.64e-01 2.62e-01 0.700 0.2
Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization
Will do a full diagonalization
2 -572.1773467154811215 -1.50e-01 7.69e-03 6.82e-02 8.17e-02 0.700 0.2
***Turning on AO-DIIS***
3 -572.2262202102889432 -4.89e-02 2.91e-03 1.64e-02 2.52e-02 0.700 0.1
4 -572.2568908917600083 -3.07e-02 4.72e-03 3.09e-02 1.25e-02 0.000 0.2
5 -572.3263263258455709 -6.94e-02 1.23e-03 7.98e-03 7.31e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -572.3268646213124384 -5.38e-04 4.92e-04 2.73e-03 2.24e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -572.3269060126850718 -4.14e-05 4.69e-04 5.04e-03 6.61e-04 0.1
8 -572.3268481284975451 5.79e-05 3.16e-04 4.29e-03 2.01e-03 0.1
9 -572.3269171240177684 -6.90e-05 1.53e-04 1.38e-03 1.43e-04 0.1
10 -572.3269121145641520 5.01e-06 9.85e-05 8.90e-04 3.66e-04 0.1
11 -572.3269183782844038 -6.26e-06 4.22e-05 3.97e-04 6.89e-05 0.1
12 -572.3269180780777106 3.00e-07 2.62e-05 2.45e-04 1.12e-04 0.1
13 -572.3269184857782648 -4.08e-07 1.30e-05 8.49e-05 1.97e-05 0.2
14 -572.3269184593649470 2.64e-08 8.02e-06 5.00e-05 2.35e-05 0.1
15 -572.3269184991428347 -3.98e-08 4.51e-06 4.01e-05 5.73e-06 0.1
16 -572.3269184915963024 7.55e-09 3.07e-06 3.01e-05 1.19e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.32691849697915 Eh -15573.80721 eV
Components:
Nuclear Repulsion : 619.99228428409185 Eh 16870.84775 eV
Electronic Energy : -1192.31920278107100 Eh -32444.65496 eV
One Electron Energy: -2008.89588394110524 Eh -54664.83611 eV
Two Electron Energy: 816.57668116003435 Eh 22220.18115 eV
Virial components:
Potential Energy : -1139.74588092108797 Eh -31014.06214 eV
Kinetic Energy : 567.41896242410894 Eh 15440.25493 eV
Virial Ratio : 2.00864961588859
DFT components:
N(Alpha) : 42.999979828416 electrons
N(Beta) : 42.999979828416 electrons
N(Total) : 85.999959656832 electrons
E(X) : -73.944875080994 Eh
E(C) : -2.897627146662 Eh
E(XC) : -76.842502227656 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.5465e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0114e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.0746e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2353e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1927e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8559e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.787810 -511.2423
1 2.0000 -18.785635 -511.1831
2 2.0000 -18.728613 -509.6315
3 2.0000 -10.014726 -272.5146
4 2.0000 -9.964068 -271.1361
5 2.0000 -9.915920 -269.8259
6 2.0000 -9.914244 -269.7803
7 2.0000 -9.907997 -269.6103
8 2.0000 -9.907915 -269.6081
9 2.0000 -9.905484 -269.5419
10 2.0000 -9.903415 -269.4856
11 2.0000 -9.900046 -269.3939
12 2.0000 -0.961762 -26.1709
13 2.0000 -0.940360 -25.5885
14 2.0000 -0.876301 -23.8454
15 2.0000 -0.796498 -21.6738
16 2.0000 -0.738504 -20.0957
17 2.0000 -0.684144 -18.6165
18 2.0000 -0.673845 -18.3362
19 2.0000 -0.603084 -16.4108
20 2.0000 -0.569103 -15.4861
21 2.0000 -0.552269 -15.0280
22 2.0000 -0.519500 -14.1363
23 2.0000 -0.480922 -13.0866
24 2.0000 -0.478933 -13.0324
25 2.0000 -0.447418 -12.1749
26 2.0000 -0.425804 -11.5867
27 2.0000 -0.401628 -10.9289
28 2.0000 -0.392306 -10.6752
29 2.0000 -0.385779 -10.4976
30 2.0000 -0.377758 -10.2793
31 2.0000 -0.371996 -10.1225
32 2.0000 -0.348666 -9.4877
33 2.0000 -0.342576 -9.3220
34 2.0000 -0.325188 -8.8488
35 2.0000 -0.314619 -8.5612
36 2.0000 -0.303732 -8.2650
37 2.0000 -0.287843 -7.8326
38 2.0000 -0.274427 -7.4675
39 2.0000 -0.256330 -6.9751
40 2.0000 -0.226098 -6.1524
41 2.0000 -0.209412 -5.6984
42 2.0000 -0.208140 -5.6638
43 0.0000 -0.103159 -2.8071
44 0.0000 -0.040074 -1.0905
45 0.0000 -0.022968 -0.6250
46 0.0000 0.010990 0.2991
47 0.0000 0.015697 0.4271
48 0.0000 0.042537 1.1575
49 0.0000 0.049930 1.3587
50 0.0000 0.055668 1.5148
51 0.0000 0.085061 2.3146
52 0.0000 0.111941 3.0461
53 0.0000 0.123848 3.3701
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.233100
1 C : 0.156822
2 C : -0.027198
3 C : 0.036846
4 C : 0.115780
5 C : -0.005232
6 C : 0.015269
7 C : -0.010352
8 C : 0.192241
9 O : -0.248117
10 C : -0.072467
11 O : -0.229687
12 H : 0.221094
13 H : -0.012083
14 H : 0.007796
15 H : -0.035387
16 H : -0.008201
17 H : -0.017699
18 H : 0.200111
19 H : -0.046437
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.700764 s : 3.700764
pz : 1.629223 p : 4.522719
px : 1.190434
py : 1.703062
dz2 : 0.001211 d : 0.009617
dxz : 0.002375
dyz : 0.001587
dx2y2 : 0.001289
dxy : 0.003155
1 C s : 3.037025 s : 3.037025
pz : 0.875181 p : 2.691970
px : 0.909480
py : 0.907309
dz2 : 0.006827 d : 0.114183
dxz : 0.011313
dyz : 0.019030
dx2y2 : 0.030335
dxy : 0.046677
2 C s : 3.198212 s : 3.198212
pz : 1.030375 p : 2.798523
px : 0.901623
py : 0.866525
dz2 : 0.002293 d : 0.030462
dxz : 0.004395
dyz : 0.002497
dx2y2 : 0.012753
dxy : 0.008524
3 C s : 3.252721 s : 3.252721
pz : 0.894245 p : 2.675493
px : 0.904741
py : 0.876507
dz2 : 0.002205 d : 0.034940
dxz : 0.007848
dyz : 0.002501
dx2y2 : 0.012251
dxy : 0.010134
4 C s : 3.010443 s : 3.010443
pz : 0.983252 p : 2.829814
px : 0.905345
py : 0.941217
dz2 : 0.002976 d : 0.043963
dxz : 0.006564
dyz : 0.007303
dx2y2 : 0.013178
dxy : 0.013942
5 C s : 3.217725 s : 3.217725
pz : 1.001500 p : 2.754095
px : 0.851857
py : 0.900737
dz2 : 0.002322 d : 0.033413
dxz : 0.004176
dyz : 0.004585
dx2y2 : 0.009782
dxy : 0.012548
6 C s : 3.152364 s : 3.152364
pz : 0.978606 p : 2.797796
px : 0.953014
py : 0.866176
dz2 : 0.002276 d : 0.034571
dxz : 0.007370
dyz : 0.002451
dx2y2 : 0.012004
dxy : 0.010470
7 C s : 3.261132 s : 3.261132
pz : 1.006078 p : 2.717593
px : 0.749769
py : 0.961746
dz2 : 0.002396 d : 0.031627
dxz : 0.003137
dyz : 0.005599
dx2y2 : 0.012082
dxy : 0.008413
8 C s : 2.947218 s : 2.947218
pz : 0.985180 p : 2.790355
px : 0.875620
py : 0.929554
dz2 : 0.004906 d : 0.070186
dxz : 0.011087
dyz : 0.010585
dx2y2 : 0.020538
dxy : 0.023071
9 O s : 3.700937 s : 3.700937
pz : 1.730927 p : 4.536354
px : 1.593418
py : 1.212009
dz2 : 0.001356 d : 0.010826
dxz : 0.001971
dyz : 0.002006
dx2y2 : 0.002704
dxy : 0.002790
10 C s : 3.313255 s : 3.313255
pz : 1.033050 p : 2.727810
px : 0.927087
py : 0.767672
dz2 : 0.002448 d : 0.031402
dxz : 0.006532
dyz : 0.002276
dx2y2 : 0.011589
dxy : 0.008556
11 O s : 3.770875 s : 3.770875
pz : 1.382290 p : 4.443797
px : 1.751487
py : 1.310020
dz2 : 0.001744 d : 0.015014
dxz : 0.000127
dyz : 0.004629
dx2y2 : 0.005173
dxy : 0.003341
12 H s : 0.719413 s : 0.719413
pz : 0.020025 p : 0.059493
px : 0.025516
py : 0.013952
13 H s : 0.987022 s : 0.987022
pz : 0.005477 p : 0.025061
px : 0.004391
py : 0.015193
14 H s : 0.968085 s : 0.968085
pz : 0.004098 p : 0.024119
px : 0.004983
py : 0.015038
15 H s : 1.010678 s : 1.010678
pz : 0.005754 p : 0.024708
px : 0.009750
py : 0.009204
16 H s : 0.985211 s : 0.985211
pz : 0.004989 p : 0.022990
px : 0.004229
py : 0.013772
17 H s : 0.994301 s : 0.994301
pz : 0.005128 p : 0.023398
px : 0.013692
py : 0.004579
18 H s : 0.735785 s : 0.735785
pz : 0.019431 p : 0.064104
px : 0.013637
py : 0.031036
19 H s : 1.022550 s : 1.022550
pz : 0.005680 p : 0.023886
px : 0.004304
py : 0.013903
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.099931
1 C : 0.080630
2 C : -0.063211
3 C : 0.040221
4 C : -0.032316
5 C : -0.024375
6 C : -0.014768
7 C : -0.036168
8 C : 0.050574
9 O : -0.090293
10 C : -0.046397
11 O : -0.202189
12 H : 0.138166
13 H : 0.023917
14 H : 0.040192
15 H : 0.024766
16 H : 0.033496
17 H : 0.036081
18 H : 0.115404
19 H : 0.026199
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.457226 s : 3.457226
pz : 1.630045 p : 4.622698
px : 1.269782
py : 1.722871
dz2 : 0.002247 d : 0.020007
dxz : 0.005383
dyz : 0.001909
dx2y2 : 0.003125
dxy : 0.007344
1 C s : 2.871499 s : 2.871499
pz : 0.856401 p : 2.795049
px : 0.949825
py : 0.988822
dz2 : 0.015330 d : 0.252821
dxz : 0.020543
dyz : 0.036068
dx2y2 : 0.073808
dxy : 0.107072
2 C s : 2.863243 s : 2.863243
pz : 1.004469 p : 3.110674
px : 1.043345
py : 1.062859
dz2 : 0.007120 d : 0.089294
dxz : 0.009741
dyz : 0.004882
dx2y2 : 0.038659
dxy : 0.028892
3 C s : 2.858945 s : 2.858945
pz : 0.884182 p : 3.005165
px : 1.051222
py : 1.069762
dz2 : 0.006257 d : 0.095669
dxz : 0.016717
dyz : 0.004860
dx2y2 : 0.037775
dxy : 0.030060
4 C s : 2.828759 s : 2.828759
pz : 0.962504 p : 3.083705
px : 1.040497
py : 1.080704
dz2 : 0.007988 d : 0.119852
dxz : 0.013092
dyz : 0.016156
dx2y2 : 0.039891
dxy : 0.042725
5 C s : 2.843324 s : 2.843324
pz : 0.988628 p : 3.088118
px : 1.051979
py : 1.047511
dz2 : 0.006316 d : 0.092932
dxz : 0.008607
dyz : 0.009719
dx2y2 : 0.030762
dxy : 0.037528
6 C s : 2.853501 s : 2.853501
pz : 0.960098 p : 3.067323
px : 1.067943
py : 1.039282
dz2 : 0.006043 d : 0.093944
dxz : 0.016477
dyz : 0.004424
dx2y2 : 0.035570
dxy : 0.031431
7 C s : 2.859812 s : 2.859812
pz : 0.987447 p : 3.087980
px : 1.046865
py : 1.053668
dz2 : 0.006636 d : 0.088376
dxz : 0.005822
dyz : 0.012245
dx2y2 : 0.036044
dxy : 0.027630
8 C s : 2.843707 s : 2.843707
pz : 0.969391 p : 2.940968
px : 0.976929
py : 0.994647
dz2 : 0.010770 d : 0.164751
dxz : 0.022115
dyz : 0.021121
dx2y2 : 0.053300
dxy : 0.057445
9 O s : 3.439680 s : 3.439680
pz : 1.724412 p : 4.629094
px : 1.607686
py : 1.296996
dz2 : 0.002127 d : 0.021519
dxz : 0.002438
dyz : 0.004576
dx2y2 : 0.006269
dxy : 0.006110
10 C s : 2.854181 s : 2.854181
pz : 1.012153 p : 3.102444
px : 1.052374
py : 1.037916
dz2 : 0.006723 d : 0.089772
dxz : 0.014181
dyz : 0.004200
dx2y2 : 0.036425
dxy : 0.028243
11 O s : 3.589227 s : 3.589227
pz : 1.385762 p : 4.586445
px : 1.762963
py : 1.437720
dz2 : 0.003829 d : 0.026516
dxz : 0.000159
dyz : 0.006078
dx2y2 : 0.011306
dxy : 0.005144
12 H s : 0.712449 s : 0.712449
pz : 0.050991 p : 0.149385
px : 0.062084
py : 0.036310
13 H s : 0.898350 s : 0.898350
pz : 0.017625 p : 0.077733
px : 0.014544
py : 0.045564
14 H s : 0.887967 s : 0.887967
pz : 0.012056 p : 0.071841
px : 0.014499
py : 0.045287
15 H s : 0.900722 s : 0.900722
pz : 0.017068 p : 0.074512
px : 0.029398
py : 0.028046
16 H s : 0.899157 s : 0.899157
pz : 0.014395 p : 0.067347
px : 0.012757
py : 0.040195
17 H s : 0.892434 s : 0.892434
pz : 0.015585 p : 0.071485
px : 0.040911
py : 0.014989
18 H s : 0.722617 s : 0.722617
pz : 0.050567 p : 0.161979
px : 0.034330
py : 0.077082
19 H s : 0.901311 s : 0.901311
pz : 0.017320 p : 0.072490
px : 0.013381
py : 0.041789
*****************************
* 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 8.2331 8.0000 -0.2331 2.1925 2.1925 -0.0000
1 C 5.8432 6.0000 0.1568 4.2946 4.2946 -0.0000
2 C 6.0272 6.0000 -0.0272 3.7236 3.7236 0.0000
3 C 5.9632 6.0000 0.0368 3.8174 3.8174 -0.0000
4 C 5.8842 6.0000 0.1158 3.7746 3.7746 0.0000
5 C 6.0052 6.0000 -0.0052 3.7996 3.7996 -0.0000
6 C 5.9847 6.0000 0.0153 3.8226 3.8226 -0.0000
7 C 6.0104 6.0000 -0.0104 3.8123 3.8123 -0.0000
8 C 5.8078 6.0000 0.1922 3.9311 3.9311 -0.0000
9 O 8.2481 8.0000 -0.2481 2.1893 2.1893 -0.0000
10 C 6.0725 6.0000 -0.0725 3.7564 3.7564 0.0000
11 O 8.2297 8.0000 -0.2297 2.2615 2.2615 0.0000
12 H 0.7789 1.0000 0.2211 0.9931 0.9931 -0.0000
13 H 1.0121 1.0000 -0.0121 1.0010 1.0010 0.0000
14 H 0.9922 1.0000 0.0078 1.0345 1.0345 -0.0000
15 H 1.0354 1.0000 -0.0354 0.9865 0.9865 -0.0000
16 H 1.0082 1.0000 -0.0082 0.9777 0.9777 -0.0000
17 H 1.0177 1.0000 -0.0177 0.9958 0.9958 -0.0000
18 H 0.7999 1.0000 0.2001 0.9908 0.9908 -0.0000
19 H 1.0464 1.0000 -0.0464 1.0034 1.0034 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1985 B( 0-O , 12-H ) : 0.9098 B( 1-C , 2-C ) : 0.9974
B( 1-C , 11-O ) : 2.0188 B( 2-C , 3-C ) : 1.7194 B( 2-C , 13-H ) : 0.9524
B( 3-C , 4-C ) : 1.0601 B( 3-C , 14-H ) : 0.9673 B( 4-C , 5-C ) : 1.3222
B( 4-C , 10-C ) : 1.3080 B( 5-C , 6-C ) : 1.3910 B( 5-C , 15-H ) : 0.9887
B( 6-C , 7-C ) : 1.3431 B( 6-C , 16-H ) : 0.9705 B( 7-C , 8-C ) : 1.3487
B( 7-C , 17-H ) : 0.9953 B( 8-C , 9-O ) : 1.1269 B( 8-C , 10-C ) : 1.3085
B( 9-O , 18-H ) : 0.9390 B( 10-C , 19-H ) : 0.9942
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.975 sec
Sum of individual times .... 2.835 sec ( 95.3%)
SCF preparation .... 0.431 sec ( 14.5%)
Fock matrix formation .... 2.156 sec ( 72.5%)
Startup .... 0.003 sec ( 0.1% of F)
Split-RI-J .... 0.837 sec ( 38.8% of F)
XC integration .... 1.364 sec ( 63.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.394 sec ( 28.9% of XC)
Density eval. .... 0.225 sec ( 16.5% of XC)
XC-Functional eval. .... 0.070 sec ( 5.1% of XC)
XC-Potential eval. .... 0.298 sec ( 21.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.025 sec ( 0.9%)
Total Energy calculation .... 0.013 sec ( 0.4%)
Population analysis .... 0.013 sec ( 0.4%)
Orbital Transformation .... 0.020 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.082 sec ( 2.7%)
SOSCF solution .... 0.093 sec ( 3.1%)
Finished LeanSCF after 3.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021359420
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.348277916867
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000277100 0.000088375 -0.000009559
2 C : 0.000288799 -0.000043719 -0.000001631
3 C : 0.000291307 0.000032545 -0.000015798
4 C : 0.000186553 -0.000156540 0.000010321
5 C : 0.000027856 -0.000011268 0.000002625
6 C : -0.000018276 0.000297168 -0.000029663
7 C : -0.000175012 0.000376134 -0.000033137
8 C : -0.000289833 0.000156470 -0.000004389
9 C : -0.000296051 -0.000118542 0.000021239
10 O : -0.000298810 -0.000270352 0.000026508
11 C : -0.000142977 -0.000237382 0.000032579
12 O : 0.000181442 -0.000200136 0.000012824
13 H : 0.000039629 0.000009387 0.000000056
14 H : 0.000084724 0.000060694 -0.000010329
15 H : 0.000064360 -0.000086143 0.000007010
16 H : 0.000017301 0.000133014 -0.000014413
17 H : -0.000037323 0.000120185 -0.000011436
18 H : -0.000108361 0.000047477 -0.000000843
19 H : -0.000066885 -0.000057331 -0.000000117
20 H : -0.000025543 -0.000140038 0.000018154
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 ... 0.0010975924
RMS gradient ... 0.0001416986
MAX gradient ... 0.0003761343
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.002361634 -0.026168799 -0.016396644
2 C : -0.047198348 0.079038723 -0.015396860
3 C : -0.053876044 -0.016226239 0.007701835
4 C : 0.022789639 0.028077550 -0.003128617
5 C : -0.004506137 0.004404911 -0.000872967
6 C : 0.011487022 -0.018853846 0.001716124
7 C : 0.003001049 -0.021064746 0.000404231
8 C : 0.005450067 0.009397113 -0.003067454
9 C : 0.028231122 0.042053586 0.004418285
10 O : 0.002614299 -0.004856351 0.004923086
11 C : 0.000695065 0.018269652 -0.000983426
12 O : 0.008878041 -0.042562340 0.000944666
13 H : 0.042499618 0.009007695 0.024191670
14 H : -0.000727671 -0.031827149 0.003126081
15 H : 0.001793280 0.007174029 -0.000522587
16 H : -0.018944150 -0.014703609 0.002168763
17 H : -0.001250399 -0.008023757 0.001033293
18 H : 0.012221107 -0.004674862 0.000679683
19 H : -0.013657259 -0.026344867 -0.008864682
20 H : -0.001861934 0.017883305 -0.002074480
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000094481 0.0000701596 -0.0000645890
Norm of the Cartesian gradient ... 0.1607705852
RMS gradient ... 0.0207553933
MAX gradient ... 0.0790387226
-------
TIMINGS
-------
Total SCF gradient time .... 0.979 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.049 sec ( 5.0%)
RI-J Coulomb gradient .... 0.237 sec ( 24.2%)
XC gradient .... 0.651 sec ( 66.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.348277917 Eh
Current gradient norm .... 0.160770585 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 .... 0.947900718
Lowest eigenvalues of augmented Hessian:
-0.042544868 0.015139621 0.017671419 0.019052711 0.021250293
Length of the computed step .... 0.336075170
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014137
iter: 5 x= -0.031185 g= 6.293385 f(x)= 0.107099
iter: 10 x= -0.065945 g= 0.703368 f(x)= 0.000000
The output lambda is .... -0.065945 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0317999364
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0571606737 RMS(Int)= 1.4890854666
Iter 5: RMS(Cart)= 0.0000001290 RMS(Int)= 0.0000000917
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0159120464 0.0001000000 NO
MAX gradient 0.0560058261 0.0003000000 NO
RMS step 0.0317999364 0.0020000000 NO
MAX step 0.0965911480 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0511 Max(Angles) 5.10
Max(Dihed) 5.24 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) 1.3882 0.027678 -0.0233 1.3649
2. B(C 2,C 1) 1.4666 -0.002101 0.0021 1.4687
3. B(C 3,C 2) 1.3137 -0.056006 0.0332 1.3469
4. B(C 4,C 3) 1.4356 -0.024270 0.0216 1.4572
5. B(C 5,C 4) 1.3770 -0.039811 0.0296 1.4065
6. B(C 6,C 5) 1.3820 -0.017292 0.0130 1.3950
7. B(C 7,C 6) 1.3785 -0.026615 0.0193 1.3978
8. B(C 8,C 7) 1.3879 -0.019347 0.0143 1.4023
9. B(O 9,C 8) 1.3995 0.028446 -0.0248 1.3747
10. B(C 10,C 8) 1.3809 -0.021696 0.0161 1.3970
11. B(C 10,C 4) 1.3810 -0.032214 0.0242 1.4052
12. B(O 11,C 1) 1.2621 0.043133 -0.0237 1.2384
13. B(H 12,O 0) 1.0294 0.045292 -0.0511 0.9783
14. B(H 13,C 2) 1.0578 -0.031841 0.0358 1.0935
15. B(H 14,C 3) 1.0936 -0.006811 0.0086 1.1022
16. B(H 15,C 5) 1.0658 -0.023924 0.0276 1.0934
17. B(H 16,C 6) 1.0905 -0.007668 0.0095 1.1000
18. B(H 17,C 7) 1.0798 -0.013072 0.0157 1.0955
19. B(H 18,O 9) 1.0017 0.026184 -0.0271 0.9746
20. B(H 19,C 10) 1.0767 -0.018027 0.0215 1.0981
21. A(C 1,O 0,H 12) 120.00 0.035761 -4.94 115.06
22. A(C 2,C 1,O 11) 120.20 -0.016150 1.98 122.18
23. A(O 0,C 1,O 11) 117.14 -0.026931 3.13 120.27
24. A(O 0,C 1,C 2) 122.65 0.043081 -5.10 117.55
25. A(C 3,C 2,H 13) 121.06 -0.003625 0.47 121.53
26. A(C 1,C 2,H 13) 118.45 0.002492 -0.34 118.10
27. A(C 1,C 2,C 3) 120.49 0.001134 -0.13 120.37
28. A(C 2,C 3,C 4) 124.34 -0.011896 1.43 125.77
29. A(C 2,C 3,H 14) 116.04 0.002936 -0.28 115.76
30. A(C 4,C 3,H 14) 119.62 0.008960 -1.14 118.48
31. A(C 5,C 4,C 10) 116.74 -0.003614 0.52 117.26
32. A(C 3,C 4,C 10) 120.63 0.009293 -1.13 119.50
33. A(C 3,C 4,C 5) 122.63 -0.005679 0.61 123.24
34. A(C 4,C 5,C 6) 120.43 0.002012 -0.17 120.27
35. A(C 6,C 5,H 15) 117.23 -0.003744 0.45 117.68
36. A(C 4,C 5,H 15) 122.34 0.001732 -0.28 122.05
37. A(C 7,C 6,H 16) 117.17 -0.005466 0.72 117.89
38. A(C 5,C 6,C 7) 122.98 0.005034 -0.64 122.34
39. A(C 5,C 6,H 16) 119.86 0.000432 -0.08 119.77
40. A(C 6,C 7,C 8) 116.72 -0.009033 0.98 117.70
41. A(C 8,C 7,H 17) 120.03 0.003771 -0.39 119.64
42. A(C 6,C 7,H 17) 123.25 0.005262 -0.59 122.67
43. A(O 9,C 8,C 10) 120.48 -0.006355 0.78 121.26
44. A(C 7,C 8,C 10) 120.01 -0.001735 0.14 120.15
45. A(C 7,C 8,O 9) 119.50 0.008090 -0.92 118.59
46. A(C 8,O 9,H 18) 119.19 0.030352 -4.16 115.03
47. A(C 8,C 10,H 19) 118.86 -0.002045 0.20 119.06
48. A(C 4,C 10,H 19) 118.02 -0.005290 0.64 118.66
49. A(C 4,C 10,C 8) 123.12 0.007335 -0.83 122.28
50. D(O 11,C 1,O 0,H 12) -39.39 -0.007270 4.67 -34.73
51. D(C 2,C 1,O 0,H 12) 140.61 -0.008110 5.24 145.85
52. D(H 13,C 2,C 1,O 0) 0.00 0.000810 -0.54 -0.54
53. D(C 3,C 2,C 1,O 0) -180.00 0.000477 -0.35 -180.35
54. D(C 3,C 2,C 1,O 11) 0.00 -0.000387 0.24 0.24
55. D(H 13,C 2,C 1,O 11) -180.00 -0.000055 0.05 -179.95
56. D(C 4,C 3,C 2,C 1) 180.00 0.000612 -0.32 179.68
57. D(H 14,C 3,C 2,C 1) -0.00 0.000475 -0.24 -0.25
58. D(H 14,C 3,C 2,H 13) 180.00 0.000134 -0.05 179.95
59. D(C 4,C 3,C 2,H 13) -0.00 0.000271 -0.13 -0.13
60. D(C 10,C 4,C 3,H 14) 0.01 -0.000004 0.01 0.01
61. D(C 5,C 4,C 3,H 14) -180.00 0.000111 -0.07 -180.06
62. D(C 5,C 4,C 3,C 2) 0.00 -0.000030 0.02 0.02
63. D(C 10,C 4,C 3,C 2) -179.99 -0.000145 0.09 -179.91
64. D(C 6,C 5,C 4,C 3) -180.00 -0.000116 0.07 -179.93
65. D(H 15,C 5,C 4,C 10) -180.00 0.000044 -0.03 -180.03
66. D(H 15,C 5,C 4,C 3) 0.00 -0.000068 0.04 0.05
67. D(C 6,C 5,C 4,C 10) -0.00 -0.000004 0.00 0.00
68. D(H 16,C 6,C 5,H 15) 0.00 -0.000069 0.04 0.04
69. D(H 16,C 6,C 5,C 4) -180.00 -0.000023 0.01 -179.99
70. D(C 7,C 6,C 5,H 15) 180.00 0.000282 -0.17 179.83
71. D(C 7,C 6,C 5,C 4) 0.00 0.000327 -0.20 -0.20
72. D(H 17,C 7,C 6,H 16) -0.00 0.000190 -0.11 -0.12
73. D(H 17,C 7,C 6,C 5) -180.00 -0.000152 0.09 -179.91
74. D(C 8,C 7,C 6,H 16) 180.00 0.000019 -0.01 179.99
75. D(C 8,C 7,C 6,C 5) -0.00 -0.000323 0.19 0.19
76. D(C 10,C 8,C 7,H 17) 180.00 -0.000156 0.10 180.10
77. D(C 10,C 8,C 7,C 6) 0.00 0.000009 -0.00 -0.00
78. D(O 9,C 8,C 7,H 17) -0.00 0.001112 -0.68 -0.68
79. D(O 9,C 8,C 7,C 6) 180.00 0.001277 -0.78 179.22
80. D(H 18,O 9,C 8,C 7) 145.31 -0.003992 2.60 147.91
81. D(H 18,O 9,C 8,C 10) -34.69 -0.002717 1.82 -32.88
82. D(H 19,C 10,C 8,O 9) 0.00 -0.000811 0.50 0.50
83. D(C 4,C 10,C 8,O 9) -180.00 -0.000968 0.60 -179.40
84. D(C 4,C 10,C 8,C 7) -0.00 0.000313 -0.20 -0.20
85. D(H 19,C 10,C 4,C 5) -180.00 -0.000466 0.29 -179.71
86. D(H 19,C 10,C 4,C 3) -0.00 -0.000358 0.22 0.21
87. D(H 19,C 10,C 8,C 7) 180.00 0.000470 -0.29 179.71
88. D(C 8,C 10,C 4,C 5) 0.00 -0.000311 0.19 0.19
89. D(C 8,C 10,C 4,C 3) 180.00 -0.000202 0.12 180.12
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.827 %)
Internal coordinates : 0.000 s ( 0.758 %)
B/P matrices and projection : 0.001 s (27.833 %)
Hessian update/contruction : 0.000 s ( 8.543 %)
Making the step : 0.001 s (45.195 %)
Converting the step to Cartesian: 0.000 s ( 2.756 %)
Storing new data : 0.000 s ( 0.965 %)
Checking convergence : 0.000 s ( 0.861 %)
Final printing : 0.000 s (12.263 %)
Total time : 0.003 s
Time for energy+gradient : 6.846 s
Time for complete geometry iter : 7.476 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.638776 0.333629 -0.181186
C 3.542593 -0.471498 -0.066633
C 2.221800 0.169583 -0.106601
C 1.101767 -0.571710 -0.005627
C -0.262676 -0.060342 -0.024354
C -0.572406 1.305523 -0.154246
C -1.902069 1.727228 -0.163194
C -2.970805 0.833404 -0.050196
C -2.669320 -0.529890 0.079681
O -3.706012 -1.423481 0.208407
C -1.338994 -0.956075 0.093092
O 3.677698 -1.696471 0.054665
H 5.419688 0.045908 0.333027
H 2.179999 1.256778 -0.216609
H 1.254402 -1.658039 0.100964
H 0.203515 2.069850 -0.250424
H -2.135022 2.797440 -0.265453
H -4.016931 1.158528 -0.058117
H -3.542805 -2.302923 -0.178631
H -1.123198 -2.027439 0.200530
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.766017 0.630468 -0.342393
1 C 6.0000 0 12.011 6.694530 -0.891001 -0.125917
2 C 6.0000 0 12.011 4.198593 0.320465 -0.201447
3 C 6.0000 0 12.011 2.082037 -1.080376 -0.010633
4 C 6.0000 0 12.011 -0.496387 -0.114030 -0.046023
5 C 6.0000 0 12.011 -1.081690 2.467080 -0.291483
6 C 6.0000 0 12.011 -3.594390 3.263987 -0.308392
7 C 6.0000 0 12.011 -5.614008 1.574905 -0.094857
8 C 6.0000 0 12.011 -5.044284 -1.001347 0.150575
9 O 8.0000 0 15.999 -7.003348 -2.689990 0.393833
10 C 6.0000 0 12.011 -2.530331 -1.806720 0.175919
11 O 8.0000 0 15.999 6.949842 -3.205865 0.103302
12 H 1.0000 0 1.008 10.241726 0.086753 0.629330
13 H 1.0000 0 1.008 4.119601 2.374967 -0.409332
14 H 1.0000 0 1.008 2.370476 -3.133240 0.190795
15 H 1.0000 0 1.008 0.384588 3.911450 -0.473233
16 H 1.0000 0 1.008 -4.034607 5.286395 -0.501634
17 H 1.0000 0 1.008 -7.590899 2.189300 -0.109825
18 H 1.0000 0 1.008 -6.694931 -4.351894 -0.337564
19 H 1.0000 0 1.008 -2.122537 -3.831305 0.378946
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364906616746 0.00000000 0.00000000
C 2 1 0 1.468698320322 117.54718511 0.00000000
C 3 2 1 1.346916987349 120.36725130 179.65291257
C 4 3 2 1.457241557709 125.76804340 179.67603357
C 5 4 3 1.406552651631 123.23898814 0.00000000
C 6 5 4 1.394962532901 120.26827516 180.07562988
C 7 6 5 1.397814494633 122.34120739 359.80194747
C 8 7 6 1.402259351658 117.69593026 0.19544052
O 9 8 7 1.374702170184 118.58750630 179.22291755
C 9 8 7 1.396990745040 120.14732652 0.00000000
O 2 1 3 1.238355949611 120.27176389 179.42108171
H 1 2 3 0.978275152290 115.05505735 145.84855283
H 3 2 1 1.093546506385 118.10402102 359.46153028
H 4 3 2 1.102166141420 115.75637019 359.75472175
H 6 5 4 1.093389213425 122.05130857 0.04645009
H 7 6 5 1.100035497625 119.77276991 180.01417592
H 8 7 6 1.095512444489 122.66672492 180.09459000
H 10 9 8 0.974604129969 115.02946516 147.90909087
H 11 9 8 1.098149081205 119.05853695 179.70865431
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579299704027 0.00000000 0.00000000
C 2 1 0 2.775437598759 117.54718511 0.00000000
C 3 2 1 2.545304231216 120.36725130 179.65291257
C 4 3 2 2.753787455038 125.76804340 179.67603357
C 5 4 3 2.657999304523 123.23898814 0.00000000
C 6 5 4 2.636097154264 120.26827516 180.07562988
C 7 6 5 2.641486580882 122.34120739 359.80194747
C 8 7 6 2.649886143364 117.69593026 0.19544052
O 9 8 7 2.597810617354 118.58750630 179.22291755
C 9 8 7 2.639929919747 120.14732652 0.00000000
O 2 1 3 2.340153601077 120.27176389 179.42108171
H 1 2 3 1.848672121448 115.05505735 145.84855283
H 3 2 1 2.066503411775 118.10402102 359.46153028
H 4 3 2 2.082792161365 115.75637019 359.75472175
H 6 5 4 2.066206171157 122.05130857 0.04645009
H 7 6 5 2.078765828103 119.77276991 180.01417592
H 8 7 6 2.070218496387 122.66672492 180.09459000
H 10 9 8 1.841734894631 115.02946516 147.90909087
H 11 9 8 2.075201017695 119.05853695 179.70865431
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3831
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9865
la=0 lb=0: 1147 shell pairs
la=1 lb=0: 1395 shell pairs
la=1 lb=1: 447 shell pairs
la=2 lb=0: 485 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.62
MB left = 4087.38
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.935543460687 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.671e-04
Time for diagonalization ... 0.004 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 ... 0.005 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 ... 98027
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4901
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 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: 11.5 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 -572.3483636862646335 0.00e+00 2.71e-03 2.50e-02 1.71e-02 0.700 0.2
2 -572.3503030903904119 -1.94e-03 2.24e-03 2.07e-02 1.23e-02 0.700 0.2
***Turning on AO-DIIS***
3 -572.3516192792629909 -1.32e-03 1.59e-03 1.43e-02 8.39e-03 0.700 0.2
4 -572.3525123737748572 -8.93e-04 3.87e-03 3.69e-02 6.01e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3546208615456408 -2.11e-03 2.41e-04 2.21e-03 1.34e-03 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3546311071817172 -1.02e-05 2.49e-04 3.07e-03 3.14e-04 0.2
7 -572.3546040382112778 2.71e-05 1.94e-04 2.62e-03 1.16e-03 0.1
8 -572.3546347876959999 -3.07e-05 9.29e-05 6.56e-04 9.35e-05 0.1
9 -572.3546330363602692 1.75e-06 6.51e-05 4.65e-04 2.63e-04 0.2
10 -572.3546352787401474 -2.24e-06 3.84e-05 4.75e-04 6.62e-05 0.1
11 -572.3546348517173783 4.27e-07 2.64e-05 3.44e-04 1.19e-04 0.1
12 -572.3546353847938235 -5.33e-07 8.23e-06 8.94e-05 1.01e-05 0.1
13 -572.3546353647208207 2.01e-08 5.67e-06 6.54e-05 2.61e-05 0.1
14 -572.3546353883492657 -2.36e-08 2.44e-06 2.36e-05 2.98e-06 0.1
15 -572.3546353873701946 9.79e-10 1.71e-06 1.55e-05 6.11e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.35463538994247 Eh -15574.56142 eV
Components:
Nuclear Repulsion : 615.93554346068743 Eh 16760.45822 eV
Electronic Energy : -1188.29017885062967 Eh -32335.01965 eV
One Electron Energy: -2000.70192443707447 Eh -54441.86713 eV
Two Electron Energy: 812.41174558644468 Eh 22106.84749 eV
Virial components:
Potential Energy : -1139.47528982483800 Eh -31006.69899 eV
Kinetic Energy : 567.12065443489541 Eh 15432.13756 eV
Virial Ratio : 2.00922904308654
DFT components:
N(Alpha) : 43.000000483783 electrons
N(Beta) : 43.000000483783 electrons
N(Total) : 86.000000967567 electrons
E(X) : -73.882251994863 Eh
E(C) : -2.893788348626 Eh
E(XC) : -76.776040343489 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.7907e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5451e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7097e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3404e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.1059e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.0341e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 3.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021115257
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.375750646498
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000265676 0.000094451 -0.000012721
2 C : 0.000278887 -0.000042991 0.000000816
3 C : 0.000297898 0.000030341 -0.000014540
4 C : 0.000175599 -0.000156216 0.000010068
5 C : 0.000032625 -0.000014030 0.000002073
6 C : -0.000019530 0.000314388 -0.000030891
7 C : -0.000166237 0.000381780 -0.000033469
8 C : -0.000290506 0.000151893 -0.000005102
9 C : -0.000294441 -0.000127236 0.000020219
10 O : -0.000294853 -0.000265778 0.000026919
11 C : -0.000135650 -0.000252619 0.000032146
12 O : 0.000181855 -0.000197897 0.000014286
13 H : 0.000038848 0.000004834 0.000001959
14 H : 0.000086661 0.000061277 -0.000010186
15 H : 0.000058624 -0.000084971 0.000006887
16 H : 0.000015719 0.000134637 -0.000014126
17 H : -0.000035508 0.000117405 -0.000010851
18 H : -0.000107342 0.000045171 -0.000000985
19 H : -0.000066016 -0.000056913 0.000000017
20 H : -0.000022308 -0.000137527 0.000017479
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 ... 0.0010970223
RMS gradient ... 0.0001416250
MAX gradient ... 0.0003817804
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.014078322 -0.028533198 -0.002339647
2 C : -0.019846673 0.043932690 -0.005846790
3 C : -0.012994639 -0.013327372 0.005784852
4 C : 0.005926300 0.004333183 -0.000280917
5 C : -0.000456060 0.000176797 -0.000081824
6 C : 0.003150616 -0.008077916 0.000686820
7 C : 0.003876161 -0.008171554 -0.000329420
8 C : -0.002091928 0.003604884 -0.002195096
9 C : 0.010282128 0.018124006 0.002655626
10 O : 0.008075135 -0.011046745 -0.000331265
11 C : -0.004201667 0.008555809 0.000460703
12 O : 0.002687422 -0.017118937 -0.002781078
13 H : 0.005898857 0.014060648 0.005686841
14 H : -0.001304941 -0.005054361 0.000346889
15 H : 0.001661060 0.001445376 -0.000058995
16 H : -0.004847075 -0.000501607 0.000226949
17 H : -0.001589762 -0.001182189 0.000278214
18 H : 0.001913675 -0.000862671 0.000401083
19 H : -0.010250266 -0.003193035 -0.001737779
20 H : 0.000033333 0.002836190 -0.000545166
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000188196 -0.0000085373 -0.0004004845
Norm of the Cartesian gradient ... 0.0739839502
RMS gradient ... 0.0095512869
MAX gradient ... 0.0439326901
-------
TIMINGS
-------
Total SCF gradient time .... 0.814 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.034 sec ( 4.1%)
RI-J Coulomb gradient .... 0.213 sec ( 26.2%)
XC gradient .... 0.529 sec ( 65.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.375750646 Eh
Current gradient norm .... 0.073983950 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 .... 0.910608659
Lowest eigenvalues of augmented Hessian:
-0.015837952 0.015138954 0.017678174 0.019052727 0.021320549
Length of the computed step .... 0.453839007
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014138
iter: 5 x= -0.024306 g= 12.907266 f(x)= 0.156849
iter: 10 x= -0.040602 g= 2.204511 f(x)= 0.000000
The output lambda is .... -0.040602 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0317999364
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0418614237 RMS(Int)= 0.6659940091
Iter 5: RMS(Cart)= 0.0000016560 RMS(Int)= 0.0000013176
done
Storing new coordinates .... done
The predicted energy change is .... -0.008085696
Previously predicted energy change .... -0.023067895
Actually observed energy change .... -0.027472730
Ratio of predicted to observed change .... 1.190950892
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0274727296 0.0000050000 NO
RMS gradient 0.0059509539 0.0001000000 NO
MAX gradient 0.0246268130 0.0003000000 NO
RMS step 0.0317999364 0.0020000000 NO
MAX step 0.1600194357 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0157 Max(Angles) 4.93
Max(Dihed) 9.17 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) 1.3649 0.007232 -0.0105 1.3544
2. B(C 2,C 1) 1.4687 -0.003003 0.0046 1.4733
3. B(C 3,C 2) 1.3469 -0.012923 0.0138 1.3607
4. B(C 4,C 3) 1.4572 -0.003554 0.0059 1.4631
5. B(C 5,C 4) 1.4066 -0.009409 0.0123 1.4189
6. B(C 6,C 5) 1.3950 -0.003507 0.0047 1.3996
7. B(C 7,C 6) 1.3978 -0.006503 0.0083 1.4061
8. B(C 8,C 7) 1.4023 -0.005371 0.0069 1.4092
9. B(O 9,C 8) 1.3747 0.010705 -0.0154 1.3593
10. B(C 10,C 8) 1.3970 -0.007047 0.0089 1.4059
11. B(C 10,C 4) 1.4052 -0.007977 0.0105 1.4158
12. B(O 11,C 1) 1.2384 0.016951 -0.0157 1.2227
13. B(H 12,O 0) 0.9783 0.003561 -0.0079 0.9704
14. B(H 13,C 2) 1.0935 -0.005008 0.0099 1.1034
15. B(H 14,C 3) 1.1022 -0.001201 0.0025 1.1047
16. B(H 15,C 5) 1.0934 -0.003812 0.0076 1.1010
17. B(H 16,C 6) 1.1000 -0.000841 0.0019 1.1019
18. B(H 17,C 7) 1.0955 -0.002086 0.0043 1.0998
19. B(H 18,O 9) 0.9746 0.001859 -0.0040 0.9706
20. B(H 19,C 10) 1.0981 -0.002812 0.0058 1.1039
21. A(C 1,O 0,H 12) 115.06 0.022549 -4.93 110.13
22. A(C 2,C 1,O 11) 122.18 -0.011174 2.13 124.31
23. A(O 0,C 1,O 11) 120.27 -0.013452 2.52 122.79
24. A(O 0,C 1,C 2) 117.55 0.024627 -4.65 112.89
25. A(C 3,C 2,H 13) 121.53 -0.002007 0.41 121.94
26. A(C 1,C 2,H 13) 118.10 0.001084 -0.24 117.86
27. A(C 1,C 2,C 3) 120.37 0.000923 -0.17 120.20
28. A(C 2,C 3,C 4) 125.77 -0.005479 1.06 126.83
29. A(C 2,C 3,H 14) 115.76 0.000818 -0.10 115.66
30. A(C 4,C 3,H 14) 118.48 0.004661 -0.96 117.52
31. A(C 5,C 4,C 10) 117.26 -0.003702 0.71 117.97
32. A(C 3,C 4,C 10) 119.50 0.004668 -0.89 118.61
33. A(C 3,C 4,C 5) 123.24 -0.000967 0.18 123.42
34. A(C 4,C 5,C 6) 120.27 0.000802 -0.14 120.13
35. A(C 6,C 5,H 15) 117.68 -0.003549 0.73 118.41
36. A(C 4,C 5,H 15) 122.05 0.002747 -0.59 121.46
37. A(C 7,C 6,H 16) 117.89 -0.003559 0.74 118.62
38. A(C 5,C 6,C 7) 122.34 0.003345 -0.66 121.68
39. A(C 5,C 6,H 16) 119.77 0.000215 -0.07 119.70
40. A(C 6,C 7,C 8) 117.70 -0.005559 1.02 118.71
41. A(C 8,C 7,H 17) 119.64 0.002471 -0.44 119.19
42. A(C 6,C 7,H 17) 122.67 0.003088 -0.57 122.09
43. A(O 9,C 8,C 10) 121.26 -0.004090 0.76 122.02
44. A(C 7,C 8,C 10) 120.15 0.001366 -0.24 119.91
45. A(C 7,C 8,O 9) 118.59 0.002732 -0.52 118.06
46. A(C 8,O 9,H 18) 115.03 0.018003 -3.91 111.12
47. A(C 8,C 10,H 19) 119.06 -0.001246 0.21 119.26
48. A(C 4,C 10,H 19) 118.66 -0.002502 0.48 119.13
49. A(C 4,C 10,C 8) 122.29 0.003749 -0.68 121.60
50. D(O 11,C 1,O 0,H 12) -34.73 -0.008530 9.17 -25.56
51. D(C 2,C 1,O 0,H 12) 145.85 -0.008511 8.86 154.71
52. D(H 13,C 2,C 1,O 0) -0.54 0.000265 -0.10 -0.64
53. D(C 3,C 2,C 1,O 0) 179.65 -0.000009 0.15 179.80
54. D(C 3,C 2,C 1,O 11) 0.24 0.000018 -0.17 0.07
55. D(H 13,C 2,C 1,O 11) -179.95 0.000292 -0.42 -180.37
56. D(C 4,C 3,C 2,C 1) 179.68 0.000447 -0.35 179.32
57. D(H 14,C 3,C 2,C 1) -0.25 0.000328 -0.25 -0.49
58. D(H 14,C 3,C 2,H 13) 179.95 0.000038 0.00 179.96
59. D(C 4,C 3,C 2,H 13) -0.13 0.000157 -0.10 -0.22
60. D(C 10,C 4,C 3,H 14) 0.01 0.000006 -0.01 0.01
61. D(C 5,C 4,C 3,H 14) 179.94 0.000118 -0.12 179.82
62. D(C 5,C 4,C 3,C 2) 0.02 -0.000000 -0.01 0.01
63. D(C 10,C 4,C 3,C 2) -179.91 -0.000113 0.10 -179.81
64. D(C 6,C 5,C 4,C 3) -179.92 -0.000059 0.04 -179.89
65. D(H 15,C 5,C 4,C 10) 179.97 0.000064 -0.07 179.91
66. D(H 15,C 5,C 4,C 3) 0.05 -0.000052 0.04 0.09
67. D(C 6,C 5,C 4,C 10) 0.00 0.000058 -0.07 -0.07
68. D(H 16,C 6,C 5,H 15) 0.04 -0.000067 0.06 0.10
69. D(H 16,C 6,C 5,C 4) -179.99 -0.000059 0.06 -179.92
70. D(C 7,C 6,C 5,H 15) 179.83 0.000182 -0.16 179.67
71. D(C 7,C 6,C 5,C 4) -0.20 0.000191 -0.15 -0.35
72. D(H 17,C 7,C 6,H 16) -0.11 0.000084 -0.06 -0.18
73. D(H 17,C 7,C 6,C 5) -179.91 -0.000168 0.15 -179.76
74. D(C 8,C 7,C 6,H 16) 179.99 0.000016 -0.01 179.97
75. D(C 8,C 7,C 6,C 5) 0.20 -0.000237 0.20 0.39
76. D(C 10,C 8,C 7,H 17) -179.90 -0.000047 0.03 -179.87
77. D(C 10,C 8,C 7,C 6) -0.00 0.000021 -0.02 -0.02
78. D(O 9,C 8,C 7,H 17) -0.68 0.000608 -0.51 -1.19
79. D(O 9,C 8,C 7,C 6) 179.22 0.000676 -0.56 178.67
80. D(H 18,O 9,C 8,C 7) 147.91 -0.004015 4.22 152.13
81. D(H 18,O 9,C 8,C 10) -32.88 -0.003308 3.68 -29.20
82. D(H 19,C 10,C 8,O 9) 0.51 -0.000428 0.30 0.81
83. D(C 4,C 10,C 8,O 9) -179.40 -0.000498 0.34 -179.05
84. D(C 4,C 10,C 8,C 7) -0.20 0.000230 -0.21 -0.40
85. D(H 19,C 10,C 4,C 5) -179.71 -0.000343 0.29 -179.42
86. D(H 19,C 10,C 4,C 3) 0.22 -0.000235 0.19 0.40
87. D(H 19,C 10,C 8,C 7) 179.71 0.000301 -0.25 179.46
88. D(C 8,C 10,C 4,C 5) 0.19 -0.000271 0.25 0.44
89. D(C 8,C 10,C 4,C 3) -179.88 -0.000164 0.14 -179.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.599 %)
Internal coordinates : 0.000 s ( 0.775 %)
B/P matrices and projection : 0.001 s (29.115 %)
Hessian update/contruction : 0.000 s ( 8.706 %)
Making the step : 0.001 s (44.484 %)
Converting the step to Cartesian: 0.000 s ( 2.714 %)
Storing new data : 0.000 s ( 0.775 %)
Checking convergence : 0.000 s ( 0.987 %)
Final printing : 0.000 s (11.808 %)
Total time : 0.003 s
Time for energy+gradient : 6.453 s
Time for complete geometry iter : 6.966 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.595800 0.361397 -0.156325
C 3.558051 -0.501997 -0.046064
C 2.246964 0.167969 -0.098734
C 1.101651 -0.560857 -0.005680
C -0.268454 -0.047886 -0.026999
C -0.585385 1.329404 -0.152627
C -1.921971 1.744661 -0.162765
C -2.981382 0.826122 -0.057958
C -2.679108 -0.544439 0.068373
O -3.712595 -1.418016 0.196313
C -1.338582 -0.967756 0.087047
O 3.710901 -1.708705 0.078247
H 5.386885 -0.011968 0.263661
H 2.232952 1.265929 -0.207280
H 1.236456 -1.652271 0.099299
H 0.201473 2.094163 -0.243453
H -2.160056 2.815945 -0.261958
H -4.034060 1.144500 -0.069203
H -3.475825 -2.293100 -0.150326
H -1.113715 -2.043092 0.195524
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.684803 0.682941 -0.295412
1 C 6.0000 0 12.011 6.723742 -0.948637 -0.087047
2 C 6.0000 0 12.011 4.246147 0.317416 -0.186580
3 C 6.0000 0 12.011 2.081818 -1.059866 -0.010734
4 C 6.0000 0 12.011 -0.507305 -0.090491 -0.051020
5 C 6.0000 0 12.011 -1.106217 2.512209 -0.288423
6 C 6.0000 0 12.011 -3.631999 3.296931 -0.307581
7 C 6.0000 0 12.011 -5.633995 1.561144 -0.109524
8 C 6.0000 0 12.011 -5.062780 -1.028841 0.129206
9 O 8.0000 0 15.999 -7.015788 -2.679662 0.370978
10 C 6.0000 0 12.011 -2.529554 -1.828793 0.164496
11 O 8.0000 0 15.999 7.012587 -3.228985 0.147865
12 H 1.0000 0 1.008 10.179737 -0.022617 0.498247
13 H 1.0000 0 1.008 4.219668 2.392258 -0.391703
14 H 1.0000 0 1.008 2.336563 -3.122340 0.187648
15 H 1.0000 0 1.008 0.380729 3.957394 -0.460059
16 H 1.0000 0 1.008 -4.081914 5.321365 -0.495028
17 H 1.0000 0 1.008 -7.623269 2.162791 -0.130775
18 H 1.0000 0 1.008 -6.568358 -4.333331 -0.284074
19 H 1.0000 0 1.008 -2.104617 -3.860885 0.369488
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.354447568105 0.00000000 0.00000000
C 2 1 0 1.473287986924 112.89479211 0.00000000
C 3 2 1 1.360731103630 120.19957162 179.79620256
C 4 3 2 1.463140976561 126.82618156 179.32298831
C 5 4 3 1.418856204053 123.42067705 0.00000000
C 6 5 4 1.399644380291 120.12871152 180.11737438
C 7 6 5 1.406075922309 121.67844609 359.64834037
C 8 7 6 1.409172377079 118.71334460 0.39583375
O 9 8 7 1.359265228872 118.06140243 178.67583644
C 9 8 7 1.405899676232 119.90552072 0.00000000
O 2 1 3 1.222686152230 122.79373696 179.72959869
H 1 2 3 0.970364074789 110.12802461 154.71016535
H 3 2 1 1.103400910328 117.86029296 359.36101684
H 4 3 2 1.104707578437 115.65539472 359.50533229
H 6 5 4 1.101022851234 121.46050834 0.08995998
H 7 6 5 1.101895166270 119.69819828 180.07673796
H 8 7 6 1.099828048175 122.09214444 180.24769038
H 10 9 8 0.970561889170 111.12231110 152.13512437
H 11 9 8 1.103938729260 119.26353700 179.45770979
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.559534966473 0.00000000 0.00000000
C 2 1 0 2.784110811683 112.89479211 0.00000000
C 3 2 1 2.571409127770 120.19957162 179.79620256
C 4 3 2 2.764935741018 126.82618156 179.32298831
C 5 4 3 2.681249649075 123.42067705 0.00000000
C 6 5 4 2.644944563632 120.12871152 180.11737438
C 7 6 5 2.657098416665 121.67844609 359.64834037
C 8 7 6 2.662949868167 118.71334460 0.39583375
O 9 8 7 2.568639025931 118.06140243 178.67583644
C 9 8 7 2.656765359846 119.90552072 0.00000000
O 2 1 3 2.310541975452 122.79373696 179.72959869
H 1 2 3 1.833722351547 110.12802461 154.71016535
H 3 2 1 2.085125536439 117.86029296 359.36101684
H 4 3 2 2.087594781313 115.65539472 359.50533229
H 6 5 4 2.080631656022 121.46050834 0.08995998
H 7 6 5 2.082280092542 119.69819828 180.07673796
H 8 7 6 2.078373805457 122.09214444 180.24769038
H 10 9 8 1.834096166552 111.12231110 152.13512437
H 11 9 8 2.086141866931 119.26353700 179.45770979
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3825
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9843
la=0 lb=0: 1145 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 445 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.793475906718 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.834e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 98042
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 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: 11.5 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 -572.3577881902049285 0.00e+00 1.44e-03 1.19e-02 2.47e-02 0.700 0.2
2 -572.3594556404189007 -1.67e-03 1.23e-03 1.07e-02 1.79e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3606560896257633 -1.20e-03 8.89e-04 7.73e-03 1.27e-02 0.700 0.1
4 -572.3614747891238039 -8.19e-04 2.15e-03 1.84e-02 8.82e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3634360149881104 -1.96e-03 1.60e-04 1.98e-03 1.04e-03 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3634383856863224 -2.37e-06 2.14e-04 2.42e-03 2.95e-04 0.2
7 -572.3634190228210628 1.94e-05 1.65e-04 2.06e-03 9.77e-04 0.2
8 -572.3634413672555183 -2.23e-05 9.03e-05 7.85e-04 1.11e-04 0.2
9 -572.3634397959201578 1.57e-06 6.14e-05 4.49e-04 1.81e-04 0.2
10 -572.3634419328006970 -2.14e-06 3.00e-05 3.09e-04 5.18e-05 0.2
11 -572.3634416439331289 2.89e-07 2.10e-05 2.46e-04 1.20e-04 0.2
12 -572.3634419895938663 -3.46e-07 7.85e-06 6.79e-05 9.22e-06 0.1
13 -572.3634419722125131 1.74e-08 5.49e-06 4.47e-05 2.55e-05 0.2
14 -572.3634419899995009 -1.78e-08 2.45e-06 2.35e-05 3.39e-06 0.2
15 -572.3634419842062471 5.79e-09 1.74e-06 1.70e-05 7.44e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.36344199064183 Eh -15574.80106 eV
Components:
Nuclear Repulsion : 614.79347590671773 Eh 16729.38098 eV
Electronic Energy : -1187.15691789735956 Eh -32304.18205 eV
One Electron Energy: -1998.32951614575086 Eh -54377.31062 eV
Two Electron Energy: 811.17259824839118 Eh 22073.12857 eV
Virial components:
Potential Energy : -1139.42004845679480 Eh -31005.19579 eV
Kinetic Energy : 567.05660646615297 Eh 15430.39473 eV
Virial Ratio : 2.00935856396694
DFT components:
N(Alpha) : 43.000013738214 electrons
N(Beta) : 43.000013738214 electrons
N(Total) : 86.000027476428 electrons
E(X) : -73.862379097503 Eh
E(C) : -2.892762771589 Eh
E(XC) : -76.755141869092 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7933e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6969e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7399e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0434e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.4379e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1544e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021031173
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.384473163320
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000260639 0.000099081 -0.000011815
2 C : 0.000275805 -0.000043521 0.000002153
3 C : 0.000302715 0.000029784 -0.000013368
4 C : 0.000168375 -0.000154394 0.000009048
5 C : 0.000033950 -0.000013179 0.000001235
6 C : -0.000020943 0.000322507 -0.000030657
7 C : -0.000162809 0.000385189 -0.000033016
8 C : -0.000290698 0.000148937 -0.000006093
9 C : -0.000294827 -0.000132629 0.000018749
10 O : -0.000291825 -0.000265398 0.000025271
11 C : -0.000131196 -0.000260168 0.000030784
12 O : 0.000185373 -0.000197960 0.000016538
13 H : 0.000035301 0.000002954 0.000000975
14 H : 0.000089971 0.000060305 -0.000009602
15 H : 0.000055086 -0.000084480 0.000006720
16 H : 0.000014873 0.000134855 -0.000013489
17 H : -0.000034848 0.000116248 -0.000010327
18 H : -0.000107151 0.000043579 -0.000001322
19 H : -0.000067442 -0.000055115 0.000001358
20 H : -0.000020350 -0.000136595 0.000016858
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 ... 0.0010991171
RMS gradient ... 0.0001418954
MAX gradient ... 0.0003851889
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.005906984 -0.020108001 -0.003504819
2 C : 0.000308157 0.013204521 0.000356719
3 C : 0.004650220 -0.004674486 0.003921731
4 C : -0.002118194 -0.003506528 0.000528313
5 C : 0.001732979 -0.000539206 0.000134971
6 C : 0.001088766 -0.001435886 0.000022408
7 C : 0.003142432 -0.000389541 -0.000457994
8 C : -0.004863641 0.000503702 -0.001682908
9 C : -0.001519668 0.001444039 0.000742504
10 O : 0.009367895 -0.003966623 0.001314874
11 C : -0.002741611 0.000935974 0.001433790
12 O : -0.002005470 0.000350888 -0.004118589
13 H : -0.005460871 0.011111250 0.003474734
14 H : -0.001023553 0.001811604 -0.000306942
15 H : 0.001005857 -0.000106397 -0.000000465
16 H : -0.000800161 0.002630386 -0.000226104
17 H : -0.000902691 0.000477829 0.000025900
18 H : -0.000531172 0.000138692 0.000214079
19 H : -0.005377442 0.003045314 -0.001799810
20 H : 0.000141183 -0.000927531 -0.000072391
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000392357 -0.0000853366 -0.0004316349
Norm of the Cartesian gradient ... 0.0333074256
RMS gradient ... 0.0042999702
MAX gradient ... 0.0201080007
-------
TIMINGS
-------
Total SCF gradient time .... 1.069 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.038 sec ( 3.5%)
RI-J Coulomb gradient .... 0.238 sec ( 22.2%)
XC gradient .... 0.736 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.384473163 Eh
Current gradient norm .... 0.033307426 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 .... 0.892986385
Lowest eigenvalues of augmented Hessian:
-0.007760548 0.015139125 0.017685978 0.019052726 0.021334709
Length of the computed step .... 0.504020761
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014139
iter: 5 x= -0.006950 g= 42.003231 f(x)= 0.229210
iter: 10 x= -0.011013 g= 13.312680 f(x)= 0.000000
The output lambda is .... -0.011013 (11 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0476999046
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0601284442 RMS(Int)= 0.6674862922
Iter 5: RMS(Cart)= 0.0000411420 RMS(Int)= 0.0000311967
Iter 10: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000512
done
Storing new coordinates .... done
The predicted energy change is .... -0.004626528
Previously predicted energy change .... -0.008085696
Actually observed energy change .... -0.008722517
Ratio of predicted to observed change .... 1.078758893
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0087225168 0.0000050000 NO
RMS gradient 0.0024792550 0.0001000000 NO
MAX gradient 0.0099733111 0.0003000000 NO
RMS step 0.0476999046 0.0020000000 NO
MAX step 0.2801858428 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0068 Max(Angles) 3.49
Max(Dihed) 16.05 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) 1.3544 -0.005384 0.0030 1.3574
2. B(C 2,C 1) 1.4733 -0.003329 0.0062 1.4795
3. B(C 3,C 2) 1.3607 0.002934 0.0033 1.3640
4. B(C 4,C 3) 1.4631 0.001853 0.0006 1.4637
5. B(C 5,C 4) 1.4189 0.002158 0.0027 1.4216
6. B(C 6,C 5) 1.3996 0.001158 0.0008 1.4004
7. B(C 7,C 6) 1.4061 0.001923 0.0012 1.4073
8. B(C 8,C 7) 1.4092 0.000509 0.0021 1.4113
9. B(O 9,C 8) 1.3593 -0.002486 -0.0017 1.3576
10. B(C 10,C 8) 1.4059 -0.000114 0.0034 1.4093
11. B(C 10,C 4) 1.4157 0.001500 0.0026 1.4184
12. B(O 11,C 1) 1.2227 -0.001020 -0.0044 1.2183
13. B(H 12,O 0) 0.9704 -0.007226 0.0068 0.9771
14. B(H 13,C 2) 1.1034 0.001849 0.0018 1.1052
15. B(H 14,C 3) 1.1047 0.000227 0.0008 1.1055
16. B(H 15,C 5) 1.1010 0.001272 0.0016 1.1026
17. B(H 16,C 6) 1.1019 0.000656 -0.0001 1.1018
18. B(H 17,C 7) 1.0998 0.000546 0.0012 1.1010
19. B(H 18,O 9) 0.9706 -0.003410 0.0022 0.9728
20. B(H 19,C 10) 1.1039 0.000927 0.0013 1.1052
21. A(C 1,O 0,H 12) 110.13 0.009973 -3.49 106.63
22. A(C 2,C 1,O 11) 124.31 -0.005066 1.48 125.80
23. A(O 0,C 1,O 11) 122.79 -0.000872 0.90 123.69
24. A(O 0,C 1,C 2) 112.89 0.005939 -2.38 110.52
25. A(C 3,C 2,H 13) 121.94 -0.001313 0.39 122.33
26. A(C 1,C 2,H 13) 117.86 0.000773 -0.25 117.61
27. A(C 1,C 2,C 3) 120.20 0.000541 -0.14 120.06
28. A(C 2,C 3,C 4) 126.83 -0.002220 0.74 127.57
29. A(C 2,C 3,H 14) 115.66 0.000079 -0.03 115.63
30. A(C 4,C 3,H 14) 117.52 0.002141 -0.71 116.80
31. A(C 5,C 4,C 10) 117.97 -0.001994 0.53 118.50
32. A(C 3,C 4,C 10) 118.61 0.001311 -0.50 118.11
33. A(C 3,C 4,C 5) 123.42 0.000684 -0.03 123.39
34. A(C 4,C 5,C 6) 120.13 0.000241 -0.10 120.03
35. A(C 6,C 5,H 15) 118.41 -0.002668 0.74 119.16
36. A(C 4,C 5,H 15) 121.46 0.002427 -0.65 120.81
37. A(C 7,C 6,H 16) 118.62 -0.001587 0.52 119.14
38. A(C 5,C 6,C 7) 121.68 0.001541 -0.48 121.20
39. A(C 5,C 6,H 16) 119.70 0.000046 -0.04 119.65
40. A(C 6,C 7,C 8) 118.71 -0.002572 0.76 119.47
41. A(C 8,C 7,H 17) 119.19 0.001237 -0.35 118.85
42. A(C 6,C 7,H 17) 122.09 0.001335 -0.41 121.68
43. A(O 9,C 8,C 10) 122.02 -0.001639 0.50 122.52
44. A(C 7,C 8,C 10) 119.91 0.001695 -0.32 119.58
45. A(C 7,C 8,O 9) 118.06 -0.000051 -0.18 117.89
46. A(C 8,O 9,H 18) 111.12 0.006275 -2.41 108.71
47. A(C 8,C 10,H 19) 119.26 -0.000590 0.16 119.43
48. A(C 4,C 10,H 19) 119.13 -0.000500 0.23 119.36
49. A(C 4,C 10,C 8) 121.60 0.001090 -0.39 121.21
50. D(O 11,C 1,O 0,H 12) -25.56 -0.007866 15.82 -9.74
51. D(C 2,C 1,O 0,H 12) 154.71 -0.007884 16.05 170.76
52. D(H 13,C 2,C 1,O 0) -0.64 0.000152 -0.35 -0.99
53. D(C 3,C 2,C 1,O 0) 179.80 -0.000019 -0.07 179.73
54. D(C 3,C 2,C 1,O 11) 0.07 -0.000052 0.17 0.25
55. D(H 13,C 2,C 1,O 11) 179.64 0.000119 -0.11 179.53
56. D(C 4,C 3,C 2,C 1) 179.32 0.000234 -0.34 178.99
57. D(H 14,C 3,C 2,C 1) -0.49 0.000152 -0.21 -0.70
58. D(H 14,C 3,C 2,H 13) 179.96 -0.000037 0.08 180.04
59. D(C 4,C 3,C 2,H 13) -0.22 0.000046 -0.04 -0.27
60. D(C 10,C 4,C 3,H 14) 0.01 0.000009 -0.01 -0.00
61. D(C 5,C 4,C 3,H 14) 179.82 0.000086 -0.15 179.67
62. D(C 5,C 4,C 3,C 2) 0.01 0.000006 -0.02 -0.02
63. D(C 10,C 4,C 3,C 2) -179.81 -0.000071 0.12 -179.69
64. D(C 6,C 5,C 4,C 3) -179.88 -0.000015 0.02 -179.86
65. D(H 15,C 5,C 4,C 10) 179.90 0.000052 -0.09 179.81
66. D(H 15,C 5,C 4,C 3) 0.09 -0.000030 0.05 0.14
67. D(C 6,C 5,C 4,C 10) -0.07 0.000067 -0.12 -0.19
68. D(H 16,C 6,C 5,H 15) 0.10 -0.000041 0.07 0.17
69. D(H 16,C 6,C 5,C 4) -179.92 -0.000054 0.10 -179.83
70. D(C 7,C 6,C 5,H 15) 179.67 0.000082 -0.14 179.54
71. D(C 7,C 6,C 5,C 4) -0.35 0.000069 -0.11 -0.46
72. D(H 17,C 7,C 6,H 16) -0.18 0.000006 -0.00 -0.18
73. D(H 17,C 7,C 6,C 5) -179.75 -0.000123 0.20 -179.55
74. D(C 8,C 7,C 6,H 16) 179.97 0.000005 -0.00 179.97
75. D(C 8,C 7,C 6,C 5) 0.40 -0.000123 0.20 0.60
76. D(C 10,C 8,C 7,H 17) -179.88 0.000034 -0.06 -179.94
77. D(C 10,C 8,C 7,C 6) -0.02 0.000035 -0.06 -0.08
78. D(O 9,C 8,C 7,H 17) -1.18 0.000244 -0.43 -1.61
79. D(O 9,C 8,C 7,C 6) 178.68 0.000245 -0.42 178.25
80. D(H 18,O 9,C 8,C 7) 152.14 -0.003764 8.00 160.13
81. D(H 18,O 9,C 8,C 10) -29.20 -0.003503 7.62 -21.58
82. D(H 19,C 10,C 8,O 9) 0.81 -0.000115 0.17 0.98
83. D(C 4,C 10,C 8,O 9) -179.04 -0.000139 0.21 -178.84
84. D(C 4,C 10,C 8,C 7) -0.40 0.000103 -0.18 -0.58
85. D(H 19,C 10,C 4,C 5) -179.42 -0.000184 0.30 -179.11
86. D(H 19,C 10,C 4,C 3) 0.41 -0.000107 0.17 0.58
87. D(H 19,C 10,C 8,C 7) 179.46 0.000128 -0.22 179.24
88. D(C 8,C 10,C 4,C 5) 0.44 -0.000160 0.26 0.71
89. D(C 8,C 10,C 4,C 3) -179.73 -0.000083 0.13 -179.61
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.888 %)
Internal coordinates : 0.000 s ( 0.827 %)
B/P matrices and projection : 0.001 s (27.618 %)
Hessian update/contruction : 0.000 s (11.329 %)
Making the step : 0.001 s (41.764 %)
Converting the step to Cartesian: 0.000 s ( 4.072 %)
Storing new data : 0.000 s ( 1.102 %)
Checking convergence : 0.000 s ( 1.286 %)
Final printing : 0.000 s (10.961 %)
Total time : 0.003 s
Time for energy+gradient : 6.688 s
Time for complete geometry iter : 7.370 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.573675 0.385496 -0.101423
C 3.558840 -0.510563 -0.002695
C 2.251000 0.177596 -0.071969
C 1.095116 -0.542714 0.002816
C -0.277022 -0.033914 -0.027380
C -0.597224 1.346176 -0.144115
C -1.936242 1.755803 -0.163035
C -2.985594 0.821976 -0.077755
C -2.684645 -0.551659 0.041603
O -3.720947 -1.420909 0.157836
C -1.338908 -0.968930 0.072018
O 3.726763 -1.711354 0.115848
H 5.396988 -0.101118 0.099005
H 2.256005 1.278225 -0.172380
H 1.219045 -1.636705 0.102396
H 0.198118 2.106002 -0.220694
H -2.177379 2.826810 -0.256636
H -4.041062 1.134593 -0.099290
H -3.410464 -2.310725 -0.083298
H -1.106064 -2.044085 0.178241
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.642992 0.728481 -0.191662
1 C 6.0000 0 12.011 6.725233 -0.964824 -0.005092
2 C 6.0000 0 12.011 4.253774 0.335609 -0.136002
3 C 6.0000 0 12.011 2.069470 -1.025580 0.005321
4 C 6.0000 0 12.011 -0.523496 -0.064088 -0.051740
5 C 6.0000 0 12.011 -1.128589 2.543904 -0.272338
6 C 6.0000 0 12.011 -3.658967 3.317987 -0.308092
7 C 6.0000 0 12.011 -5.641955 1.553309 -0.146935
8 C 6.0000 0 12.011 -5.073245 -1.042485 0.078619
9 O 8.0000 0 15.999 -7.031571 -2.685129 0.298268
10 C 6.0000 0 12.011 -2.530169 -1.831013 0.136094
11 O 8.0000 0 15.999 7.042561 -3.233991 0.218921
12 H 1.0000 0 1.008 10.198830 -0.191085 0.187093
13 H 1.0000 0 1.008 4.263231 2.415496 -0.325750
14 H 1.0000 0 1.008 2.303661 -3.092924 0.193501
15 H 1.0000 0 1.008 0.374388 3.979768 -0.417051
16 H 1.0000 0 1.008 -4.114649 5.341897 -0.484973
17 H 1.0000 0 1.008 -7.636501 2.144071 -0.187631
18 H 1.0000 0 1.008 -6.444842 -4.366638 -0.157411
19 H 1.0000 0 1.008 -2.090157 -3.862761 0.336826
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357408023216 0.00000000 0.00000000
C 2 1 0 1.479461730400 110.51440342 0.00000000
C 3 2 1 1.364004028078 120.06055924 179.72749381
C 4 3 2 1.463746074604 127.56713575 178.98505379
C 5 4 3 1.421550290045 123.38815834 0.00000000
C 6 5 4 1.400400874991 120.03046824 180.14075778
C 7 6 5 1.407283029005 121.20202460 359.53942542
C 8 7 6 1.411272214780 119.47129545 0.59801480
O 9 8 7 1.357581461364 117.88367353 178.25629826
C 9 8 7 1.409272607447 119.58081587 359.92065669
O 2 1 3 1.218257543782 123.68908702 179.49588874
H 1 2 3 0.977143924522 106.63484044 170.76382373
H 3 2 1 1.105210821354 117.61089295 359.01311452
H 4 3 2 1.105482470996 115.62859254 359.29609554
H 6 5 4 1.102618722672 120.81312137 0.14223050
H 7 6 5 1.101800329839 119.65284069 180.17385579
H 8 7 6 1.101002624544 121.68314803 180.45356455
H 10 9 8 0.972789099189 108.71262430 160.13648001
H 11 9 8 1.105195774117 119.42599554 179.24176118
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.565129415865 0.00000000 0.00000000
C 2 1 0 2.795777496073 110.51440342 0.00000000
C 3 2 1 2.577594058632 120.06055924 179.72749381
C 4 3 2 2.766079210604 127.56713575 178.98505379
C 5 4 3 2.686340733782 123.38815834 0.00000000
C 6 5 4 2.646374131436 120.03046824 180.14075778
C 7 6 5 2.659379517735 121.20202460 359.53942542
C 8 7 6 2.666917986346 119.47129545 0.59801480
O 9 8 7 2.565457166466 117.88367353 178.25629826
C 9 8 7 2.663139276111 119.58081587 359.92065669
O 2 1 3 2.302173118331 123.68908702 179.49588874
H 1 2 3 1.846534410771 106.63484044 170.76382373
H 3 2 1 2.088545772605 117.61089295 359.01311452
H 4 3 2 2.089059116033 115.62859254 359.29609554
H 6 5 4 2.083647415985 120.81312137 0.14223050
H 7 6 5 2.082100877659 119.65284069 180.17385579
H 8 7 6 2.080593433117 121.68314803 180.45356455
H 10 9 8 1.838304983531 108.71262430 160.13648001
H 11 9 8 2.088517337448 119.42599554 179.24176118
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3824
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9832
la=0 lb=0: 1144 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 445 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.171257982034 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.870e-04
Time for diagonalization ... 0.007 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.010 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 ... 98043
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 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: 11.5 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 -572.3564576708620280 0.00e+00 1.55e-03 2.93e-02 6.05e-02 0.700 0.3
2 -572.3599137604919633 -3.46e-03 1.33e-03 2.61e-02 4.39e-02 0.700 0.3
***Turning on AO-DIIS***
3 -572.3624615442743107 -2.55e-03 9.91e-04 1.91e-02 3.14e-02 0.700 0.2
4 -572.3642238547131456 -1.76e-03 2.39e-03 4.53e-02 2.21e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3683678936467913 -4.14e-03 1.83e-04 2.42e-03 2.09e-03 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3683670733632880 8.20e-07 4.19e-04 6.56e-03 7.10e-04 0.3
7 -572.3682822598148050 8.48e-05 3.29e-04 5.02e-03 2.37e-03 0.1
8 -572.3683766482099600 -9.44e-05 3.51e-05 2.92e-04 3.35e-05 0.2
9 -572.3683764534073362 1.95e-07 2.14e-05 2.03e-04 8.23e-05 0.1
10 -572.3683767345607976 -2.81e-07 1.27e-05 8.28e-05 2.39e-05 0.2
11 -572.3683767012901171 3.33e-08 8.29e-06 6.52e-05 4.22e-05 0.2
12 -572.3683767473542048 -4.61e-08 3.61e-06 2.82e-05 4.16e-06 0.2
13 -572.3683767395834820 7.77e-09 2.21e-06 1.84e-05 7.02e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.36837674444268 Eh -15574.93535 eV
Components:
Nuclear Repulsion : 614.17125798203369 Eh 16712.44957 eV
Electronic Energy : -1186.53963472647638 Eh -32287.38492 eV
One Electron Energy: -1997.02544830930810 Eh -54341.82513 eV
Two Electron Energy: 810.48581358283172 Eh 22054.44021 eV
Virial components:
Potential Energy : -1139.38303179516652 Eh -31004.18852 eV
Kinetic Energy : 567.01465505072383 Eh 15429.25317 eV
Virial Ratio : 2.00944194589334
DFT components:
N(Alpha) : 43.000016416056 electrons
N(Beta) : 43.000016416056 electrons
N(Total) : 86.000032832112 electrons
E(X) : -73.847351624706 Eh
E(C) : -2.891996239953 Eh
E(XC) : -76.739347864659 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.7707e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8434e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2060e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0896e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.0247e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.4684e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021002431
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.389379175025
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000259331 0.000099726 -0.000009843
2 C : 0.000275273 -0.000044081 0.000003812
3 C : 0.000304426 0.000031491 -0.000008952
4 C : 0.000165413 -0.000150999 0.000008909
5 C : 0.000034020 -0.000011263 0.000000311
6 C : -0.000022286 0.000325489 -0.000028738
7 C : -0.000162617 0.000386203 -0.000031928
8 C : -0.000290543 0.000147375 -0.000009000
9 C : -0.000295354 -0.000135913 0.000014716
10 O : -0.000288744 -0.000266758 0.000022491
11 C : -0.000128740 -0.000263482 0.000026905
12 O : 0.000188363 -0.000198770 0.000018831
13 H : 0.000031626 0.000002592 -0.000000061
14 H : 0.000091985 0.000060094 -0.000007532
15 H : 0.000053554 -0.000083968 0.000006618
16 H : 0.000014854 0.000134527 -0.000012127
17 H : -0.000034892 0.000115804 -0.000009658
18 H : -0.000107318 0.000042534 -0.000002464
19 H : -0.000069374 -0.000054120 0.000002410
20 H : -0.000018977 -0.000136480 0.000015300
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 ... 0.0011000049
RMS gradient ... 0.0001420100
MAX gradient ... 0.0003862032
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.001851559 -0.004672112 -0.004114281
2 C : 0.006811551 -0.003718364 0.003193610
3 C : 0.008038058 0.000709283 0.000657455
4 C : -0.004736673 -0.004360116 0.000246147
5 C : 0.001784435 -0.000478123 0.000318221
6 C : -0.000260365 0.001135099 -0.000165823
7 C : 0.001828128 0.002538957 0.000049139
8 C : -0.003066818 -0.000654908 -0.001140424
9 C : -0.003980061 -0.003773337 -0.001319874
10 O : 0.004113460 -0.000232816 0.003536602
11 C : -0.000350647 -0.001814808 0.001671572
12 O : -0.003278933 0.004089246 -0.002595813
13 H : -0.002739316 0.003634122 0.002842126
14 H : -0.000739583 0.003224091 -0.000290534
15 H : 0.000379264 -0.000501919 -0.000053504
16 H : 0.000645868 0.002661625 -0.000266788
17 H : -0.000206975 0.000743302 -0.000111653
18 H : -0.001021489 0.000340091 -0.000005957
19 H : -0.001296424 0.002744791 -0.002609013
20 H : -0.000071920 -0.001614106 0.000158790
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000470574 -0.0001084951 -0.0004589195
Norm of the Cartesian gradient ... 0.0203818227
RMS gradient ... 0.0026312820
MAX gradient ... 0.0080380581
-------
TIMINGS
-------
Total SCF gradient time .... 1.390 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 3.3%)
RI-J Coulomb gradient .... 0.214 sec ( 15.4%)
XC gradient .... 1.049 sec ( 75.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.389379175 Eh
Current gradient norm .... 0.020381823 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 .... 0.941150028
Lowest eigenvalues of augmented Hessian:
-0.002690577 0.015137771 0.016932917 0.018131267 0.019052937
Length of the computed step .... 0.359123497
The final length of the internal step .... 0.359123497
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0380670146
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0457104392 RMS(Int)= 1.3227585512
Iter 5: RMS(Cart)= 0.0000045912 RMS(Int)= 0.0000037264
done
Storing new coordinates .... done
The predicted energy change is .... -0.001518790
Previously predicted energy change .... -0.004626528
Actually observed energy change .... -0.004906012
Ratio of predicted to observed change .... 1.060408999
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0049060117 0.0000050000 NO
RMS gradient 0.0018525321 0.0001000000 NO
MAX gradient 0.0070446686 0.0003000000 NO
RMS step 0.0380670146 0.0020000000 NO
MAX step 0.2030399156 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0040 Max(Angles) 1.43
Max(Dihed) 11.63 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) 1.3574 -0.004017 0.0040 1.3614
2. B(C 2,C 1) 1.4795 -0.000665 0.0021 1.4815
3. B(C 3,C 2) 1.3640 0.007045 -0.0037 1.3603
4. B(C 4,C 3) 1.4637 0.002310 -0.0017 1.4621
5. B(C 5,C 4) 1.4216 0.004844 -0.0032 1.4184
6. B(C 6,C 5) 1.4004 0.001627 -0.0009 1.3995
7. B(C 7,C 6) 1.4073 0.003836 -0.0029 1.4044
8. B(C 8,C 7) 1.4113 0.002311 -0.0014 1.4099
9. B(O 9,C 8) 1.3576 -0.003677 0.0029 1.3605
10. B(C 10,C 8) 1.4093 0.002373 -0.0011 1.4082
11. B(C 10,C 4) 1.4184 0.003743 -0.0023 1.4160
12. B(O 11,C 1) 1.2183 -0.004739 0.0016 1.2199
13. B(H 12,O 0) 0.9771 -0.003538 0.0037 0.9808
14. B(H 13,C 2) 1.1052 0.003237 -0.0031 1.1021
15. B(H 14,C 3) 1.1055 0.000533 -0.0004 1.1051
16. B(H 15,C 5) 1.1026 0.002317 -0.0022 1.1004
17. B(H 16,C 6) 1.1018 0.000775 -0.0009 1.1009
18. B(H 17,C 7) 1.1010 0.001076 -0.0008 1.1002
19. B(H 18,O 9) 0.9728 -0.002273 0.0022 0.9750
20. B(H 19,C 10) 1.1052 0.001572 -0.0014 1.1038
21. A(C 1,O 0,H 12) 106.63 0.002239 -1.43 105.21
22. A(C 2,C 1,O 11) 125.79 -0.001163 0.57 126.36
23. A(O 0,C 1,O 11) 123.69 0.004895 -0.54 123.15
24. A(O 0,C 1,C 2) 110.51 -0.003737 -0.02 110.49
25. A(C 3,C 2,H 13) 122.32 -0.000982 0.31 122.63
26. A(C 1,C 2,H 13) 117.61 0.000593 -0.20 117.41
27. A(C 1,C 2,C 3) 120.06 0.000388 -0.10 119.96
28. A(C 2,C 3,C 4) 127.57 -0.000267 0.27 127.84
29. A(C 2,C 3,H 14) 115.63 -0.000205 0.03 115.66
30. A(C 4,C 3,H 14) 116.80 0.000472 -0.30 116.50
31. A(C 5,C 4,C 10) 118.50 -0.000469 0.19 118.69
32. A(C 3,C 4,C 10) 118.11 -0.000496 -0.06 118.06
33. A(C 3,C 4,C 5) 123.39 0.000965 -0.14 123.25
34. A(C 4,C 5,C 6) 120.03 -0.000019 -0.03 120.00
35. A(C 6,C 5,H 15) 119.16 -0.001537 0.50 119.66
36. A(C 4,C 5,H 15) 120.81 0.001555 -0.46 120.35
37. A(C 7,C 6,H 16) 119.14 -0.000162 0.16 119.31
38. A(C 5,C 6,C 7) 121.20 0.000237 -0.16 121.04
39. A(C 5,C 6,H 16) 119.65 -0.000075 -0.00 119.65
40. A(C 6,C 7,C 8) 119.47 -0.000224 0.25 119.72
41. A(C 8,C 7,H 17) 118.85 0.000142 -0.12 118.73
42. A(C 6,C 7,H 17) 121.68 0.000081 -0.13 121.56
43. A(O 9,C 8,C 10) 122.51 -0.000213 0.17 122.68
44. A(C 7,C 8,C 10) 119.58 0.000637 -0.15 119.43
45. A(C 7,C 8,O 9) 117.88 -0.000430 -0.02 117.86
46. A(C 8,O 9,H 18) 108.71 -0.000508 -0.56 108.15
47. A(C 8,C 10,H 19) 119.43 -0.000346 0.12 119.55
48. A(C 4,C 10,H 19) 119.36 0.000509 -0.03 119.33
49. A(C 4,C 10,C 8) 121.21 -0.000163 -0.09 121.12
50. D(O 11,C 1,O 0,H 12) -9.74 -0.003699 11.63 1.89
51. D(C 2,C 1,O 0,H 12) 170.76 -0.003115 9.52 180.28
52. D(H 13,C 2,C 1,O 0) -0.99 -0.000375 1.32 0.34
53. D(C 3,C 2,C 1,O 0) 179.73 -0.000244 1.05 180.78
54. D(C 3,C 2,C 1,O 11) 0.24 0.000318 -1.13 -0.88
55. D(H 13,C 2,C 1,O 11) 179.53 0.000187 -0.85 178.68
56. D(C 4,C 3,C 2,C 1) 178.99 -0.000249 0.42 179.41
57. D(H 14,C 3,C 2,C 1) -0.70 -0.000177 0.27 -0.43
58. D(H 14,C 3,C 2,H 13) -179.95 -0.000052 -0.01 -179.96
59. D(C 4,C 3,C 2,H 13) -0.27 -0.000124 0.15 -0.12
60. D(C 10,C 4,C 3,H 14) -0.00 -0.000027 0.05 0.05
61. D(C 5,C 4,C 3,H 14) 179.67 -0.000020 0.02 179.69
62. D(C 5,C 4,C 3,C 2) -0.02 0.000054 -0.14 -0.16
63. D(C 10,C 4,C 3,C 2) -179.69 0.000047 -0.11 -179.80
64. D(C 6,C 5,C 4,C 3) -179.86 0.000023 -0.04 -179.90
65. D(H 15,C 5,C 4,C 10) 179.81 0.000008 -0.02 179.79
66. D(H 15,C 5,C 4,C 3) 0.14 0.000001 0.01 0.16
67. D(C 6,C 5,C 4,C 10) -0.19 0.000030 -0.07 -0.26
68. D(H 16,C 6,C 5,H 15) 0.17 0.000008 -0.01 0.16
69. D(H 16,C 6,C 5,C 4) -179.83 -0.000014 0.04 -179.78
70. D(C 7,C 6,C 5,H 15) 179.54 -0.000044 0.09 179.63
71. D(C 7,C 6,C 5,C 4) -0.46 -0.000066 0.14 -0.32
72. D(H 17,C 7,C 6,H 16) -0.18 -0.000068 0.16 -0.02
73. D(H 17,C 7,C 6,C 5) -179.55 -0.000016 0.06 -179.48
74. D(C 8,C 7,C 6,H 16) 179.97 -0.000018 0.05 180.02
75. D(C 8,C 7,C 6,C 5) 0.60 0.000033 -0.04 0.56
76. D(C 10,C 8,C 7,H 17) -179.94 0.000091 -0.22 -180.16
77. D(C 10,C 8,C 7,C 6) -0.08 0.000042 -0.12 -0.20
78. D(O 9,C 8,C 7,H 17) -1.60 -0.000141 0.28 -1.33
79. D(O 9,C 8,C 7,C 6) 178.26 -0.000189 0.38 178.64
80. D(H 18,O 9,C 8,C 7) 160.14 -0.002743 9.40 169.54
81. D(H 18,O 9,C 8,C 10) -21.58 -0.002966 9.89 -11.69
82. D(H 19,C 10,C 8,O 9) 0.99 0.000170 -0.34 0.65
83. D(C 4,C 10,C 8,O 9) -178.83 0.000167 -0.31 -179.14
84. D(C 4,C 10,C 8,C 7) -0.58 -0.000079 0.19 -0.39
85. D(H 19,C 10,C 4,C 5) -179.11 0.000038 -0.05 -179.16
86. D(H 19,C 10,C 4,C 3) 0.58 0.000049 -0.08 0.50
87. D(H 19,C 10,C 8,C 7) 179.24 -0.000075 0.15 179.40
88. D(C 8,C 10,C 4,C 5) 0.71 0.000040 -0.09 0.62
89. D(C 8,C 10,C 4,C 3) -179.60 0.000052 -0.12 -179.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.229 %)
Internal coordinates : 0.000 s ( 1.802 %)
B/P matrices and projection : 0.001 s (34.234 %)
Hessian update/contruction : 0.000 s (15.233 %)
Making the step : 0.001 s (26.863 %)
Converting the step to Cartesian: 0.000 s ( 4.955 %)
Storing new data : 0.000 s ( 1.433 %)
Checking convergence : 0.000 s ( 1.597 %)
Final printing : 0.000 s (12.572 %)
Total time : 0.002 s
Time for energy+gradient : 7.439 s
Time for complete geometry iter : 8.057 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.572557 0.390237 -0.048481
C 3.551676 -0.508453 0.011545
C 2.244784 0.186316 -0.054043
C 1.090445 -0.530774 0.006905
C -0.281508 -0.026778 -0.029877
C -0.601315 1.350950 -0.136749
C -1.939904 1.758444 -0.164025
C -2.983679 0.821458 -0.093658
C -2.683865 -0.551645 0.017883
O -3.723662 -1.423983 0.112058
C -1.338377 -0.965560 0.053093
O 3.726791 -1.709395 0.134492
H 5.391638 -0.147532 -0.004215
H 2.258077 1.284582 -0.144481
H 1.211439 -1.625501 0.097447
H 0.198502 2.104152 -0.199502
H -2.181680 2.828935 -0.250703
H -4.038805 1.131682 -0.122745
H -3.371627 -2.327860 0.013666
H -1.101490 -2.039273 0.150484
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.640881 0.737440 -0.091615
1 C 6.0000 0 12.011 6.711695 -0.960837 0.021818
2 C 6.0000 0 12.011 4.242026 0.352086 -0.102127
3 C 6.0000 0 12.011 2.060643 -1.003018 0.013049
4 C 6.0000 0 12.011 -0.531972 -0.050604 -0.056460
5 C 6.0000 0 12.011 -1.136320 2.552925 -0.258418
6 C 6.0000 0 12.011 -3.665888 3.322978 -0.309962
7 C 6.0000 0 12.011 -5.638335 1.552330 -0.176989
8 C 6.0000 0 12.011 -5.071769 -1.042458 0.033794
9 O 8.0000 0 15.999 -7.036702 -2.690937 0.211759
10 C 6.0000 0 12.011 -2.529167 -1.824644 0.100331
11 O 8.0000 0 15.999 7.042614 -3.230289 0.254154
12 H 1.0000 0 1.008 10.188719 -0.278795 -0.007966
13 H 1.0000 0 1.008 4.267148 2.427508 -0.273029
14 H 1.0000 0 1.008 2.289289 -3.071752 0.184149
15 H 1.0000 0 1.008 0.375115 3.976271 -0.377003
16 H 1.0000 0 1.008 -4.122778 5.345913 -0.473761
17 H 1.0000 0 1.008 -7.632235 2.138569 -0.231955
18 H 1.0000 0 1.008 -6.371452 -4.399017 0.025825
19 H 1.0000 0 1.008 -2.081515 -3.853667 0.284373
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.361412785150 0.00000000 0.00000000
C 2 1 0 1.481544273869 110.48476617 0.00000000
C 3 2 1 1.360305390185 119.95768623 180.78335194
C 4 3 2 1.462059832181 127.83889929 179.40990830
C 5 4 3 1.418390929505 123.25083353 359.84635664
C 6 5 4 1.399506327966 119.99662479 180.09620711
C 7 6 5 1.404407617795 121.03923263 359.68146242
C 8 7 6 1.409872377079 119.71545577 0.55152685
O 9 8 7 1.360522302007 117.86628605 178.62392903
C 9 8 7 1.408155340153 119.43546129 359.80474842
O 2 1 3 1.219853983501 123.13946566 181.60215515
H 1 2 3 0.980840045657 105.20580959 180.28608713
H 3 2 1 1.102063548264 117.40811477 0.33775630
H 4 3 2 1.105108228273 115.65579108 359.56574931
H 6 5 4 1.100435779200 120.34833303 0.15217695
H 7 6 5 1.100871954078 119.65207164 180.21589863
H 8 7 6 1.100171044298 121.55586153 180.51133717
H 10 9 8 0.974988763001 108.14837206 169.53743514
H 11 9 8 1.103838424613 119.54967290 179.39534843
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.572697319152 0.00000000 0.00000000
C 2 1 0 2.799712932892 110.48476617 0.00000000
C 3 2 1 2.570604645947 119.95768623 180.78335194
C 4 3 2 2.762892674228 127.83889929 179.40990830
C 5 4 3 2.680370407602 123.25083353 359.84635664
C 6 5 4 2.644683682545 119.99662479 180.09620711
C 7 6 5 2.653945778025 121.03923263 359.68146242
C 8 7 6 2.664272676459 119.71545577 0.55152685
O 9 8 7 2.571014549885 117.86628605 178.62392903
C 9 8 7 2.661027946908 119.43546129 359.80474842
O 2 1 3 2.305189952190 123.13946566 181.60215515
H 1 2 3 1.853519067475 105.20580959 180.28608713
H 3 2 1 2.082598288397 117.40811477 0.33775630
H 4 3 2 2.088351899778 115.65579108 359.56574931
H 6 5 4 2.079522250657 120.34833303 0.15217695
H 7 6 5 2.080346501722 119.65207164 180.21589863
H 8 7 6 2.079021974194 121.55586153 180.51133717
H 10 9 8 1.842461745723 108.14837206 169.53743514
H 11 9 8 2.085952318618 119.54967290 179.39534843
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3824
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9836
la=0 lb=0: 1143 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 446 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.420716983725 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.826e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 98032
Total number of batches ... 1540
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.9 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: 11.5 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 -572.3624093716205152 0.00e+00 1.26e-03 2.01e-02 4.19e-02 0.700 0.2
2 -572.3645810843406707 -2.17e-03 1.08e-03 1.78e-02 3.04e-02 0.700 0.2
***Turning on AO-DIIS***
3 -572.3661892377372169 -1.61e-03 7.99e-04 1.29e-02 2.16e-02 0.700 0.2
4 -572.3673081861938954 -1.12e-03 1.92e-03 3.07e-02 1.53e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3699102209275225 -2.60e-03 1.12e-04 1.27e-03 9.06e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3699096446857766 5.76e-07 2.51e-04 3.64e-03 4.27e-04 0.2
7 -572.3698801545069728 2.95e-05 1.94e-04 2.86e-03 1.47e-03 0.2
8 -572.3699132350641321 -3.31e-05 2.87e-05 3.38e-04 4.69e-05 0.1
9 -572.3699130313254955 2.04e-07 1.92e-05 2.42e-04 1.01e-04 0.1
10 -572.3699133049760803 -2.74e-07 6.90e-06 7.70e-05 1.19e-05 0.1
11 -572.3699132979149908 7.06e-09 4.42e-06 5.89e-05 2.76e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.36991330835804 Eh -15574.97716 eV
Components:
Nuclear Repulsion : 614.42071698372524 Eh 16719.23770 eV
Electronic Energy : -1186.79063029208328 Eh -32294.21486 eV
One Electron Energy: -1997.48889020180286 Eh -54354.43603 eV
Two Electron Energy: 810.69825990971958 Eh 22060.22117 eV
Virial components:
Potential Energy : -1139.40578413663934 Eh -31004.80764 eV
Kinetic Energy : 567.03587082828130 Eh 15429.83048 eV
Virial Ratio : 2.00940688720854
DFT components:
N(Alpha) : 43.000016910036 electrons
N(Beta) : 43.000016910036 electrons
N(Total) : 86.000033820072 electrons
E(X) : -73.850731113138 Eh
E(C) : -2.892286185727 Eh
E(XC) : -76.743017298865 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.0611e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.8933e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.4167e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.0636e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7645e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.1598e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021021143
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.390934451415
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000260408 0.000098025 -0.000006883
2 C : 0.000276166 -0.000044637 0.000003521
3 C : 0.000304419 0.000033268 -0.000005777
4 C : 0.000165612 -0.000148460 0.000008750
5 C : 0.000033322 -0.000009743 -0.000000062
6 C : -0.000022954 0.000325052 -0.000026056
7 C : -0.000163755 0.000385901 -0.000030274
8 C : -0.000290347 0.000147088 -0.000011046
9 C : -0.000295583 -0.000136446 0.000011409
10 O : -0.000287729 -0.000267936 0.000020674
11 C : -0.000128860 -0.000263593 0.000022764
12 O : 0.000189713 -0.000199203 0.000019281
13 H : 0.000029941 0.000002918 -0.000000032
14 H : 0.000092328 0.000060468 -0.000005780
15 H : 0.000053679 -0.000083755 0.000006408
16 H : 0.000015361 0.000134086 -0.000010675
17 H : -0.000035199 0.000115965 -0.000009035
18 H : -0.000107521 0.000042156 -0.000003333
19 H : -0.000070485 -0.000054219 0.000003084
20 H : -0.000018516 -0.000136933 0.000013065
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 ... 0.0011001508
RMS gradient ... 0.0001420289
MAX gradient ... 0.0003859009
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.002103378 0.001191274 0.001543698
2 C : 0.004543176 -0.005463592 -0.003086183
3 C : 0.003535841 0.002212634 0.000379195
4 C : -0.002673306 -0.001698985 0.000088645
5 C : 0.000722470 -0.000186303 -0.000027711
6 C : -0.000384148 0.000796967 -0.000020215
7 C : 0.000549581 0.001748621 0.000339705
8 C : -0.000424526 -0.000717211 -0.000551924
9 C : -0.001468913 -0.001385675 -0.001460659
10 O : -0.000512298 -0.000153570 0.002829075
11 C : 0.000896753 -0.001227921 0.001014449
12 O : -0.001333432 0.001976950 0.001512958
13 H : -0.000876120 0.000148991 -0.000493547
14 H : -0.000586139 0.001264190 0.000014863
15 H : 0.000030419 -0.000186490 -0.000059009
16 H : 0.000250551 0.001060387 -0.000111745
17 H : 0.000132177 0.000250110 -0.000089725
18 H : -0.000401621 0.000124095 -0.000153360
19 H : 0.000380009 0.000846564 -0.001828333
20 H : -0.000277095 -0.000601036 0.000159824
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000645191 -0.0001340745 -0.0004738235
Norm of the Cartesian gradient ... 0.0116887635
RMS gradient ... 0.0015090129
MAX gradient ... 0.0054635923
-------
TIMINGS
-------
Total SCF gradient time .... 0.921 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.036 sec ( 3.9%)
RI-J Coulomb gradient .... 0.212 sec ( 23.0%)
XC gradient .... 0.633 sec ( 68.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.390934451 Eh
Current gradient norm .... 0.011688763 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.975215413
Lowest eigenvalues of augmented Hessian:
-0.000860109 0.011572167 0.015149201 0.019052767 0.020539548
Length of the computed step .... 0.226880681
The final length of the internal step .... 0.226880681
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0240493041
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0373208942 RMS(Int)= 1.1468179475
Iter 5: RMS(Cart)= 0.0000004724 RMS(Int)= 0.0000003743
done
Storing new coordinates .... done
The predicted energy change is .... -0.000452191
Previously predicted energy change .... -0.001518790
Actually observed energy change .... -0.001555276
Ratio of predicted to observed change .... 1.024023435
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0015552764 0.0000050000 NO
RMS gradient 0.0009456442 0.0001000000 NO
MAX gradient 0.0038012008 0.0003000000 NO
RMS step 0.0240493041 0.0020000000 NO
MAX step 0.1308674771 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0036 Max(Angles) 0.63
Max(Dihed) 7.50 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) 1.3614 -0.001388 0.0024 1.3638
2. B(C 2,C 1) 1.4815 0.001178 -0.0012 1.4804
3. B(C 3,C 2) 1.3603 0.003421 -0.0036 1.3568
4. B(C 4,C 3) 1.4621 0.000685 -0.0012 1.4609
5. B(C 5,C 4) 1.4184 0.002298 -0.0030 1.4154
6. B(C 6,C 5) 1.3995 0.000398 -0.0006 1.3989
7. B(C 7,C 6) 1.4044 0.001773 -0.0024 1.4020
8. B(C 8,C 7) 1.4099 0.000973 -0.0013 1.4086
9. B(O 9,C 8) 1.3605 -0.000272 0.0011 1.3616
10. B(C 10,C 8) 1.4082 0.001497 -0.0018 1.4064
11. B(C 10,C 4) 1.4160 0.001658 -0.0022 1.4138
12. B(O 11,C 1) 1.2199 -0.001990 0.0019 1.2218
13. B(H 12,O 0) 0.9808 -0.000839 0.0018 0.9826
14. B(H 13,C 2) 1.1021 0.001254 -0.0025 1.0995
15. B(H 14,C 3) 1.1051 0.000182 -0.0004 1.1047
16. B(H 15,C 5) 1.1004 0.000912 -0.0019 1.0986
17. B(H 16,C 6) 1.1009 0.000219 -0.0005 1.1003
18. B(H 17,C 7) 1.1002 0.000424 -0.0008 1.0993
19. B(H 18,O 9) 0.9750 -0.000458 0.0010 0.9760
20. B(H 19,C 10) 1.1038 0.000541 -0.0011 1.1027
21. A(C 1,O 0,H 12) 105.21 -0.000599 -0.18 105.03
22. A(C 2,C 1,O 11) 126.35 0.000674 -0.02 126.34
23. A(O 0,C 1,O 11) 123.14 0.003078 -0.63 122.51
24. A(O 0,C 1,C 2) 110.48 -0.003801 0.63 111.12
25. A(C 3,C 2,H 13) 122.63 -0.000728 0.20 122.83
26. A(C 1,C 2,H 13) 117.41 0.000525 -0.14 117.26
27. A(C 1,C 2,C 3) 119.96 0.000202 -0.05 119.91
28. A(C 2,C 3,C 4) 127.84 0.000268 0.01 127.85
29. A(C 2,C 3,H 14) 115.66 -0.000147 0.03 115.69
30. A(C 4,C 3,H 14) 116.51 -0.000121 -0.04 116.46
31. A(C 5,C 4,C 10) 118.69 0.000122 0.01 118.70
32. A(C 3,C 4,C 10) 118.06 -0.000664 0.10 118.16
33. A(C 3,C 4,C 5) 123.25 0.000542 -0.11 123.14
34. A(C 4,C 5,C 6) 120.00 -0.000015 -0.01 119.99
35. A(C 6,C 5,H 15) 119.66 -0.000621 0.22 119.88
36. A(C 4,C 5,H 15) 120.35 0.000636 -0.22 120.13
37. A(C 7,C 6,H 16) 119.31 0.000308 -0.03 119.28
38. A(C 5,C 6,C 7) 121.04 -0.000240 0.01 121.05
39. A(C 5,C 6,H 16) 119.65 -0.000069 0.01 119.67
40. A(C 6,C 7,C 8) 119.72 0.000543 -0.04 119.68
41. A(C 8,C 7,H 17) 118.73 -0.000260 0.02 118.75
42. A(C 6,C 7,H 17) 121.56 -0.000283 0.02 121.57
43. A(O 9,C 8,C 10) 122.69 0.000066 0.02 122.71
44. A(C 7,C 8,C 10) 119.44 -0.000123 -0.01 119.43
45. A(C 7,C 8,O 9) 117.87 0.000052 -0.01 117.86
46. A(C 8,O 9,H 18) 108.15 -0.001583 0.20 108.34
47. A(C 8,C 10,H 19) 119.55 -0.000273 0.08 119.63
48. A(C 4,C 10,H 19) 119.33 0.000561 -0.11 119.22
49. A(C 4,C 10,C 8) 121.12 -0.000288 0.02 121.14
50. D(O 11,C 1,O 0,H 12) 1.89 0.001330 -1.11 0.78
51. D(C 2,C 1,O 0,H 12) -179.71 -0.000476 4.84 -174.87
52. D(H 13,C 2,C 1,O 0) 0.34 0.000775 -2.65 -2.31
53. D(C 3,C 2,C 1,O 0) -179.22 0.000937 -3.01 -182.22
54. D(C 3,C 2,C 1,O 11) -0.88 -0.000897 3.11 2.23
55. D(H 13,C 2,C 1,O 11) 178.67 -0.001059 3.47 182.14
56. D(C 4,C 3,C 2,C 1) 179.41 -0.000215 0.42 179.83
57. D(H 14,C 3,C 2,C 1) -0.43 -0.000173 0.31 -0.12
58. D(H 14,C 3,C 2,H 13) -179.96 -0.000009 -0.05 -180.02
59. D(C 4,C 3,C 2,H 13) -0.12 -0.000051 0.05 -0.07
60. D(C 10,C 4,C 3,H 14) 0.05 0.000011 -0.03 0.02
61. D(C 5,C 4,C 3,H 14) 179.69 -0.000050 0.11 179.80
62. D(C 5,C 4,C 3,C 2) -0.15 -0.000008 0.00 -0.15
63. D(C 10,C 4,C 3,C 2) -179.80 0.000053 -0.14 -179.93
64. D(C 6,C 5,C 4,C 3) -179.90 0.000033 -0.08 -179.98
65. D(H 15,C 5,C 4,C 10) 179.79 -0.000033 0.07 179.86
66. D(H 15,C 5,C 4,C 3) 0.15 0.000032 -0.06 0.09
67. D(C 6,C 5,C 4,C 10) -0.26 -0.000032 0.06 -0.20
68. D(H 16,C 6,C 5,H 15) 0.16 0.000034 -0.07 0.09
69. D(H 16,C 6,C 5,C 4) -179.78 0.000033 -0.06 -179.84
70. D(C 7,C 6,C 5,H 15) 179.63 -0.000080 0.18 179.80
71. D(C 7,C 6,C 5,C 4) -0.32 -0.000082 0.19 -0.13
72. D(H 17,C 7,C 6,H 16) -0.02 -0.000047 0.13 0.10
73. D(H 17,C 7,C 6,C 5) -179.49 0.000069 -0.12 -179.61
74. D(C 8,C 7,C 6,H 16) -179.98 -0.000007 0.03 -179.96
75. D(C 8,C 7,C 6,C 5) 0.55 0.000109 -0.22 0.33
76. D(C 10,C 8,C 7,H 17) 179.84 0.000023 -0.09 179.75
77. D(C 10,C 8,C 7,C 6) -0.20 -0.000017 0.00 -0.19
78. D(O 9,C 8,C 7,H 17) -1.34 -0.000255 0.57 -0.76
79. D(O 9,C 8,C 7,C 6) 178.62 -0.000295 0.67 179.30
80. D(H 18,O 9,C 8,C 7) 169.54 -0.001434 6.82 176.36
81. D(H 18,O 9,C 8,C 10) -11.68 -0.001724 7.50 -4.19
82. D(H 19,C 10,C 8,O 9) 0.64 0.000171 -0.41 0.23
83. D(C 4,C 10,C 8,O 9) -179.15 0.000193 -0.44 -179.59
84. D(C 4,C 10,C 8,C 7) -0.39 -0.000099 0.25 -0.14
85. D(H 19,C 10,C 4,C 5) -179.17 0.000147 -0.31 -179.48
86. D(H 19,C 10,C 4,C 3) 0.49 0.000090 -0.18 0.31
87. D(H 19,C 10,C 8,C 7) 179.40 -0.000122 0.28 179.68
88. D(C 8,C 10,C 4,C 5) 0.62 0.000123 -0.28 0.34
89. D(C 8,C 10,C 4,C 3) -179.72 0.000066 -0.15 -179.87
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.760 %)
Internal coordinates : 0.000 s ( 0.638 %)
B/P matrices and projection : 0.002 s (56.522 %)
Hessian update/contruction : 0.000 s (11.827 %)
Making the step : 0.001 s (18.030 %)
Converting the step to Cartesian: 0.000 s ( 2.372 %)
Storing new data : 0.000 s ( 0.882 %)
Checking convergence : 0.000 s ( 0.791 %)
Final printing : 0.000 s ( 8.179 %)
Total time : 0.003 s
Time for energy+gradient : 5.928 s
Time for complete geometry iter : 6.494 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.576940 0.385990 -0.058832
C 3.545519 -0.499451 0.051353
C 2.239229 0.193713 -0.017075
C 1.089091 -0.524527 0.028751
C -0.282630 -0.024468 -0.021481
C -0.601593 1.350460 -0.127305
C -1.939554 1.756646 -0.169845
C -2.981719 0.820572 -0.111919
C -2.681702 -0.551275 -0.002198
O -3.722376 -1.426638 0.066101
C -1.337798 -0.963232 0.043651
O 3.721228 -1.707067 0.110811
H 5.387268 -0.169047 -0.086908
H 2.254532 1.289780 -0.102808
H 1.211210 -1.619079 0.115250
H 0.199778 2.100249 -0.177304
H -2.181402 2.826704 -0.254774
H -4.035962 1.129725 -0.150997
H -3.360890 -2.333112 0.079728
H -1.099172 -2.035945 0.134895
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.649164 0.729416 -0.111176
1 C 6.0000 0 12.011 6.700060 -0.943825 0.097044
2 C 6.0000 0 12.011 4.231529 0.366065 -0.032267
3 C 6.0000 0 12.011 2.058084 -0.991212 0.054331
4 C 6.0000 0 12.011 -0.534094 -0.046237 -0.040594
5 C 6.0000 0 12.011 -1.136845 2.552000 -0.240571
6 C 6.0000 0 12.011 -3.665226 3.319580 -0.320961
7 C 6.0000 0 12.011 -5.634632 1.550656 -0.211496
8 C 6.0000 0 12.011 -5.067681 -1.041758 -0.004153
9 O 8.0000 0 15.999 -7.034271 -2.695954 0.124913
10 C 6.0000 0 12.011 -2.528071 -1.820244 0.082488
11 O 8.0000 0 15.999 7.032102 -3.225889 0.209403
12 H 1.0000 0 1.008 10.180462 -0.319452 -0.164233
13 H 1.0000 0 1.008 4.260448 2.437331 -0.194280
14 H 1.0000 0 1.008 2.288855 -3.059617 0.217792
15 H 1.0000 0 1.008 0.377526 3.968896 -0.335057
16 H 1.0000 0 1.008 -4.122253 5.341696 -0.481453
17 H 1.0000 0 1.008 -7.626862 2.134872 -0.285343
18 H 1.0000 0 1.008 -6.351162 -4.408943 0.150665
19 H 1.0000 0 1.008 -2.077134 -3.847378 0.254914
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.363809689885 0.00000000 0.00000000
C 2 1 0 1.480389548029 111.07619938 0.00000000
C 3 2 1 1.356755156483 119.90639461 177.76356413
C 4 3 2 1.460890692221 127.85044640 179.83000212
C 5 4 3 1.415401694577 123.13929448 359.84745519
C 6 5 4 1.398905911897 119.99099813 180.01671458
C 7 6 5 1.402033438266 121.05253545 359.87151782
C 8 7 6 1.408549719322 119.67963597 0.32974770
O 9 8 7 1.361590264118 117.85639464 179.28692734
C 9 8 7 1.406374085225 119.43028139 359.80716354
O 2 1 3 1.221779671854 122.47169667 175.71787933
H 1 2 3 0.982591355973 105.02635646 185.09645789
H 3 2 1 1.099521423551 117.26345586 357.66854566
H 4 3 2 1.104735695650 115.68598359 359.87865502
H 6 5 4 1.098580420895 120.13298641 0.08494124
H 7 6 5 1.100330158592 119.66571119 180.15704962
H 8 7 6 1.099332090065 121.57472282 180.38749198
H 10 9 8 0.975988477779 108.34416434 176.35386805
H 11 9 8 1.102715196380 119.63253434 179.67780183
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.577226812671 0.00000000 0.00000000
C 2 1 0 2.797530817294 111.07619938 0.00000000
C 3 2 1 2.563895676538 119.90639461 177.76356413
C 4 3 2 2.760683319892 127.85044640 179.83000212
C 5 4 3 2.674721572239 123.13929448 359.84745519
C 6 5 4 2.643549060609 119.99099813 180.01671458
C 7 6 5 2.649459228923 121.05253545 359.87151782
C 8 7 6 2.661773215530 119.67963597 0.32974770
O 9 8 7 2.573032705797 117.85639464 179.28692734
C 9 8 7 2.657661862920 119.43028139 359.80716354
O 2 1 3 2.308828975796 122.47169667 175.71787933
H 1 2 3 1.856828564347 105.02635646 185.09645789
H 3 2 1 2.077794368890 117.26345586 357.66854566
H 4 3 2 2.087647915145 115.68598359 359.87865502
H 6 5 4 2.076016131579 120.13298641 0.08494124
H 7 6 5 2.079322656634 119.66571119 180.15704962
H 8 7 6 2.077436580455 121.57472282 180.38749198
H 10 9 8 1.844350932864 108.34416434 176.35386805
H 11 9 8 2.083829724871 119.63253434 179.67780183
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3825
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9840
la=0 lb=0: 1143 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 447 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.848154733415 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.787e-04
Time for diagonalization ... 0.004 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 ... 0.005 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 ... 98038
Total number of batches ... 1540
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.9 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: 11.5 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 -572.3642419464644036 0.00e+00 9.89e-04 1.56e-02 3.15e-02 0.700 0.3
2 -572.3658623582833798 -1.62e-03 8.90e-04 1.38e-02 2.28e-02 0.700 0.2
***Turning on AO-DIIS***
3 -572.3670901560459470 -1.23e-03 6.71e-04 1.00e-02 1.59e-02 0.700 0.2
4 -572.3679537380645570 -8.64e-04 1.63e-03 2.37e-02 1.12e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3699651862631299 -2.01e-03 6.38e-05 4.93e-04 3.06e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3699665771968057 -1.39e-06 1.02e-04 1.20e-03 1.53e-04 0.2
7 -572.3699641644628855 2.41e-06 7.00e-05 1.04e-03 4.09e-04 0.2
8 -572.3699674853800161 -3.32e-06 3.87e-05 3.18e-04 5.97e-05 0.1
9 -572.3699672143619637 2.71e-07 2.32e-05 2.50e-04 1.10e-04 0.1
10 -572.3699676306451920 -4.16e-07 1.10e-05 1.03e-04 1.28e-05 0.2
11 -572.3699676170673456 1.36e-08 6.18e-06 7.86e-05 2.38e-05 0.2
12 -572.3699676380985011 -2.10e-08 4.45e-06 5.11e-05 7.02e-06 0.2
13 -572.3699676363004301 1.80e-09 2.77e-06 3.94e-05 1.12e-05 0.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.36996763835975 Eh -15574.97864 eV
Components:
Nuclear Repulsion : 614.84815473341484 Eh 16730.86887 eV
Electronic Energy : -1187.21812237177483 Eh -32305.84751 eV
One Electron Energy: -1998.33431499154517 Eh -54377.44121 eV
Two Electron Energy: 811.11619261977046 Eh 22071.59370 eV
Virial components:
Potential Energy : -1139.43515545241166 Eh -31005.60687 eV
Kinetic Energy : 567.06518781405191 Eh 15430.62824 eV
Virial Ratio : 2.00935479718788
DFT components:
N(Alpha) : 43.000010936432 electrons
N(Beta) : 43.000010936432 electrons
N(Total) : 86.000021872865 electrons
E(X) : -73.857530860360 Eh
E(C) : -2.892759124788 Eh
E(XC) : -76.750289985148 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.7981e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9357e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7747e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0614e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1214e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1295e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021044219
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391011857368
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000261540 0.000096204 -0.000010224
2 C : 0.000276968 -0.000044512 0.000006185
3 C : 0.000304036 0.000034813 0.000002222
4 C : 0.000166757 -0.000146928 0.000015317
5 C : 0.000032623 -0.000008999 0.000001665
6 C : -0.000023169 0.000324073 -0.000024411
7 C : -0.000164674 0.000385328 -0.000030850
8 C : -0.000290330 0.000146900 -0.000014183
9 C : -0.000295531 -0.000136279 0.000007660
10 O : -0.000287962 -0.000268610 0.000017875
11 C : -0.000129643 -0.000263032 0.000019808
12 O : 0.000189887 -0.000199493 0.000014765
13 H : 0.000029573 0.000003149 -0.000000361
14 H : 0.000092163 0.000060957 -0.000003516
15 H : 0.000054290 -0.000083654 0.000007180
16 H : 0.000015692 0.000133800 -0.000009848
17 H : -0.000035440 0.000116170 -0.000009152
18 H : -0.000107610 0.000042024 -0.000004527
19 H : -0.000070641 -0.000054568 0.000003117
20 H : -0.000018529 -0.000137344 0.000011277
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 ... 0.0011001748
RMS gradient ... 0.0001420320
MAX gradient ... 0.0003853283
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000650990 0.001171803 -0.001505947
2 C : 0.000489272 -0.001219364 0.009899331
3 C : -0.000316786 0.000899065 -0.003650290
4 C : -0.000275280 0.000451965 -0.000326421
5 C : -0.000109285 0.000091913 0.000172780
6 C : -0.000022224 -0.000146133 0.000066301
7 C : -0.000163898 0.000317677 0.000312608
8 C : 0.000770520 -0.000430904 -0.000097087
9 C : 0.000341284 0.000796191 -0.000833644
10 O : -0.001524866 -0.000206000 0.001169546
11 C : 0.000896317 -0.000074435 0.000330660
12 O : 0.000161625 -0.000177897 -0.003369005
13 H : 0.000600985 -0.000641739 -0.001249178
14 H : -0.000382302 -0.000451770 -0.000042892
15 H : -0.000075597 0.000065635 -0.000118832
16 H : -0.000287976 -0.000122240 -0.000024668
17 H : 0.000163764 -0.000122587 -0.000026849
18 H : 0.000128220 -0.000046770 -0.000184119
19 H : 0.000541154 -0.000360121 -0.000634065
20 H : -0.000283936 0.000205711 0.000111771
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000492767 -0.0001358706 -0.0004413899
Norm of the Cartesian gradient ... 0.0118688170
RMS gradient ... 0.0015322577
MAX gradient ... 0.0098993313
-------
TIMINGS
-------
Total SCF gradient time .... 0.903 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.049 sec ( 5.5%)
RI-J Coulomb gradient .... 0.224 sec ( 24.8%)
XC gradient .... 0.588 sec ( 65.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391011857 Eh
Current gradient norm .... 0.011868817 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.990711253
Lowest eigenvalues of augmented Hessian:
-0.000778563 0.009446166 0.015149367 0.019052772 0.025857234
Length of the computed step .... 0.137257346
The final length of the internal step .... 0.137257346
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0145492496
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0239210973 RMS(Int)= 1.4850797766
done
Storing new coordinates .... done
The predicted energy change is .... -0.000396615
Previously predicted energy change .... -0.000452191
Actually observed energy change .... -0.000077406
Ratio of predicted to observed change .... 0.171179615
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000774060 0.0000050000 NO
RMS gradient 0.0007440593 0.0001000000 NO
MAX gradient 0.0035090251 0.0003000000 NO
RMS step 0.0145492496 0.0020000000 NO
MAX step 0.0714813367 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.41
Max(Dihed) 4.10 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) 1.3638 0.000537 0.0004 1.3642
2. B(C 2,C 1) 1.4804 0.001103 -0.0016 1.4788
3. B(C 3,C 2) 1.3568 -0.000294 -0.0011 1.3556
4. B(C 4,C 3) 1.4609 -0.000475 -0.0001 1.4608
5. B(C 5,C 4) 1.4154 -0.000263 -0.0009 1.4145
6. B(C 6,C 5) 1.3989 -0.000386 0.0000 1.3989
7. B(C 7,C 6) 1.4020 -0.000210 -0.0007 1.4014
8. B(C 8,C 7) 1.4085 -0.000414 -0.0003 1.4083
9. B(O 9,C 8) 1.3616 0.001145 -0.0005 1.3611
10. B(C 10,C 8) 1.4064 0.000130 -0.0008 1.4056
11. B(C 10,C 4) 1.4138 -0.000354 -0.0006 1.4132
12. B(O 11,C 1) 1.2218 0.000031 0.0008 1.2225
13. B(H 12,O 0) 0.9826 0.000890 -0.0002 0.9824
14. B(H 13,C 2) 1.0995 -0.000450 -0.0004 1.0991
15. B(H 14,C 3) 1.1047 -0.000084 -0.0001 1.1047
16. B(H 15,C 5) 1.0986 -0.000294 -0.0004 1.0982
17. B(H 16,C 6) 1.1003 -0.000155 0.0000 1.1003
18. B(H 17,C 7) 1.0993 -0.000130 -0.0002 1.0992
19. B(H 18,O 9) 0.9760 0.000531 -0.0002 0.9758
20. B(H 19,C 10) 1.1027 -0.000250 -0.0001 1.1026
21. A(C 1,O 0,H 12) 105.03 -0.000168 0.15 105.18
22. A(C 2,C 1,O 11) 126.30 0.000579 -0.16 126.14
23. A(O 0,C 1,O 11) 122.47 0.000301 -0.27 122.21
24. A(O 0,C 1,C 2) 111.08 -0.001233 0.41 111.49
25. A(C 3,C 2,H 13) 122.83 -0.000441 0.09 122.92
26. A(C 1,C 2,H 13) 117.26 0.000344 -0.07 117.19
27. A(C 1,C 2,C 3) 119.91 0.000097 -0.02 119.89
28. A(C 2,C 3,C 4) 127.85 0.000176 -0.05 127.80
29. A(C 2,C 3,H 14) 115.69 -0.000019 0.01 115.70
30. A(C 4,C 3,H 14) 116.46 -0.000157 0.04 116.50
31. A(C 5,C 4,C 10) 118.70 0.000151 -0.04 118.67
32. A(C 3,C 4,C 10) 118.16 -0.000255 0.08 118.24
33. A(C 3,C 4,C 5) 123.14 0.000104 -0.04 123.10
34. A(C 4,C 5,C 6) 119.99 0.000042 -0.00 119.99
35. A(C 6,C 5,H 15) 119.88 -0.000137 0.05 119.92
36. A(C 4,C 5,H 15) 120.13 0.000095 -0.05 120.09
37. A(C 7,C 6,H 16) 119.28 0.000245 -0.06 119.22
38. A(C 5,C 6,C 7) 121.05 -0.000222 0.05 121.10
39. A(C 5,C 6,H 16) 119.67 -0.000023 0.01 119.68
40. A(C 6,C 7,C 8) 119.68 0.000366 -0.08 119.60
41. A(C 8,C 7,H 17) 118.75 -0.000184 0.04 118.79
42. A(C 6,C 7,H 17) 121.57 -0.000182 0.04 121.62
43. A(O 9,C 8,C 10) 122.71 -0.000032 -0.01 122.70
44. A(C 7,C 8,C 10) 119.43 -0.000245 0.04 119.47
45. A(C 7,C 8,O 9) 117.86 0.000275 -0.02 117.83
46. A(C 8,O 9,H 18) 108.34 -0.000739 0.25 108.60
47. A(C 8,C 10,H 19) 119.63 -0.000195 0.04 119.67
48. A(C 4,C 10,H 19) 119.22 0.000287 -0.08 119.15
49. A(C 4,C 10,C 8) 121.14 -0.000093 0.03 121.18
50. D(O 11,C 1,O 0,H 12) 0.81 -0.001291 0.54 1.36
51. D(C 2,C 1,O 0,H 12) -174.90 0.003509 -4.10 -179.00
52. D(H 13,C 2,C 1,O 0) -2.33 -0.002584 2.59 0.26
53. D(C 3,C 2,C 1,O 0) 177.76 -0.002422 2.31 180.07
54. D(C 3,C 2,C 1,O 11) 2.25 0.002622 -2.46 -0.22
55. D(H 13,C 2,C 1,O 11) -177.85 0.002459 -2.18 -180.03
56. D(C 4,C 3,C 2,C 1) 179.83 -0.000359 0.40 180.23
57. D(H 14,C 3,C 2,C 1) -0.12 -0.000230 0.26 0.14
58. D(H 14,C 3,C 2,H 13) 179.98 -0.000060 -0.03 179.95
59. D(C 4,C 3,C 2,H 13) -0.07 -0.000188 0.11 0.04
60. D(C 10,C 4,C 3,H 14) 0.02 -0.000016 -0.04 -0.02
61. D(C 5,C 4,C 3,H 14) 179.80 -0.000058 0.09 179.89
62. D(C 5,C 4,C 3,C 2) -0.15 0.000071 -0.05 -0.20
63. D(C 10,C 4,C 3,C 2) -179.93 0.000113 -0.18 -180.11
64. D(C 6,C 5,C 4,C 3) -179.98 -0.000006 -0.03 -180.01
65. D(H 15,C 5,C 4,C 10) 179.86 -0.000023 0.06 179.93
66. D(H 15,C 5,C 4,C 3) 0.08 0.000020 -0.06 0.03
67. D(C 6,C 5,C 4,C 10) -0.20 -0.000049 0.09 -0.11
68. D(H 16,C 6,C 5,H 15) 0.09 0.000020 -0.06 0.03
69. D(H 16,C 6,C 5,C 4) -179.84 0.000045 -0.08 -179.93
70. D(C 7,C 6,C 5,H 15) 179.80 -0.000078 0.16 179.96
71. D(C 7,C 6,C 5,C 4) -0.13 -0.000053 0.13 -0.00
72. D(H 17,C 7,C 6,H 16) 0.10 -0.000001 0.04 0.14
73. D(H 17,C 7,C 6,C 5) -179.61 0.000096 -0.17 -179.78
74. D(C 8,C 7,C 6,H 16) -179.95 0.000002 0.00 -179.95
75. D(C 8,C 7,C 6,C 5) 0.33 0.000099 -0.21 0.12
76. D(C 10,C 8,C 7,H 17) 179.75 -0.000039 0.03 179.78
77. D(C 10,C 8,C 7,C 6) -0.19 -0.000042 0.06 -0.13
78. D(O 9,C 8,C 7,H 17) -0.77 -0.000203 0.47 -0.30
79. D(O 9,C 8,C 7,C 6) 179.29 -0.000206 0.50 179.79
80. D(H 18,O 9,C 8,C 7) 176.35 -0.000460 2.94 179.30
81. D(H 18,O 9,C 8,C 10) -4.18 -0.000631 3.39 -0.80
82. D(H 19,C 10,C 8,O 9) 0.22 0.000081 -0.24 -0.01
83. D(C 4,C 10,C 8,O 9) -179.60 0.000110 -0.29 -179.89
84. D(C 4,C 10,C 8,C 7) -0.14 -0.000060 0.16 0.02
85. D(H 19,C 10,C 4,C 5) -179.48 0.000135 -0.29 -179.77
86. D(H 19,C 10,C 4,C 3) 0.31 0.000095 -0.17 0.14
87. D(H 19,C 10,C 8,C 7) 179.68 -0.000089 0.21 179.89
88. D(C 8,C 10,C 4,C 5) 0.34 0.000106 -0.24 0.10
89. D(C 8,C 10,C 4,C 3) -179.87 0.000065 -0.12 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.918 %)
Internal coordinates : 0.000 s ( 1.586 %)
B/P matrices and projection : 0.001 s (31.553 %)
Hessian update/contruction : 0.000 s (12.646 %)
Making the step : 0.001 s (31.469 %)
Converting the step to Cartesian: 0.000 s ( 4.090 %)
Storing new data : 0.000 s ( 1.461 %)
Checking convergence : 0.000 s ( 1.377 %)
Final printing : 0.000 s (14.900 %)
Total time : 0.002 s
Time for energy+gradient : 7.122 s
Time for complete geometry iter : 7.672 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.580990 0.385437 -0.044353
C 3.543194 -0.497946 0.016523
C 2.237333 0.193968 -0.036299
C 1.089245 -0.525128 0.014248
C -0.282816 -0.025531 -0.029279
C -0.601503 1.348808 -0.131424
C -1.939494 1.755508 -0.168279
C -2.982104 0.821224 -0.105599
C -2.681354 -0.550618 -0.001160
O -3.721469 -1.426235 0.061735
C -1.338191 -0.963147 0.035987
O 3.717780 -1.704416 0.108917
H 5.391968 -0.168418 -0.019740
H 2.252623 1.289801 -0.119450
H 1.212886 -1.619758 0.096878
H 0.200272 2.097576 -0.182521
H -2.181493 2.825865 -0.249017
H -4.036201 1.131079 -0.137378
H -3.362804 -2.331882 0.119779
H -1.098862 -2.036187 0.119529
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.656816 0.728370 -0.083816
1 C 6.0000 0 12.011 6.695666 -0.940981 0.031224
2 C 6.0000 0 12.011 4.227946 0.366547 -0.068595
3 C 6.0000 0 12.011 2.058375 -0.992348 0.026925
4 C 6.0000 0 12.011 -0.534445 -0.048246 -0.055330
5 C 6.0000 0 12.011 -1.136676 2.548877 -0.248355
6 C 6.0000 0 12.011 -3.665112 3.317430 -0.318002
7 C 6.0000 0 12.011 -5.635360 1.551888 -0.199553
8 C 6.0000 0 12.011 -5.067025 -1.040516 -0.002192
9 O 8.0000 0 15.999 -7.032558 -2.695193 0.116661
10 C 6.0000 0 12.011 -2.528814 -1.820085 0.068005
11 O 8.0000 0 15.999 7.025585 -3.220880 0.205822
12 H 1.0000 0 1.008 10.189343 -0.318263 -0.037304
13 H 1.0000 0 1.008 4.256840 2.437370 -0.225728
14 H 1.0000 0 1.008 2.292023 -3.060898 0.183073
15 H 1.0000 0 1.008 0.378459 3.963845 -0.344915
16 H 1.0000 0 1.008 -4.122424 5.340112 -0.470573
17 H 1.0000 0 1.008 -7.627314 2.137429 -0.259608
18 H 1.0000 0 1.008 -6.354779 -4.406619 0.226349
19 H 1.0000 0 1.008 -2.076548 -3.847836 0.225877
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364218163496 0.00000000 0.00000000
C 2 1 0 1.478786217698 111.54280639 0.00000000
C 3 2 1 1.355639928467 119.89013301 180.08401223
C 4 3 2 1.460837041839 127.80021324 180.22976994
C 5 4 3 1.414496805178 123.09609302 359.79750422
C 6 5 4 1.398922117801 119.99074066 179.98600493
C 7 6 5 1.401375220181 121.10339115 0.00000000
C 8 7 6 1.408299015938 119.59498816 0.12228366
O 9 8 7 1.361065779399 117.83372883 179.78272746
C 9 8 7 1.405577643116 119.46746280 359.87196459
O 2 1 3 1.222533403338 122.26023522 180.29793174
H 1 2 3 0.982367789987 105.17739244 181.03086173
H 3 2 1 1.099088697135 117.18882691 0.26583675
H 4 3 2 1.104684878782 115.69752712 0.13987144
H 6 5 4 1.098229362170 120.08713963 0.02484524
H 7 6 5 1.100339288352 119.67552842 180.07285333
H 8 7 6 1.099154264476 121.61823772 180.21456306
H 10 9 8 0.975810957981 108.59886914 179.29620099
H 11 9 8 1.102575081693 119.67372015 179.89073351
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.577998715929 0.00000000 0.00000000
C 2 1 0 2.794500962066 111.54280639 0.00000000
C 3 2 1 2.561788201010 119.89013301 180.08401223
C 4 3 2 2.760581935363 127.80021324 180.22976994
C 5 4 3 2.673011579092 123.09609302 359.79750422
C 6 5 4 2.643579685330 119.99074066 179.98600493
C 7 6 5 2.648215377006 121.10339115 0.00000000
C 8 7 6 2.661299454794 119.59498816 0.12228366
O 9 8 7 2.572041573316 117.83372883 179.78272746
C 9 8 7 2.656156805452 119.46746280 359.87196459
O 2 1 3 2.310253321880 122.26023522 180.29793174
H 1 2 3 1.856406085862 105.17739244 181.03086173
H 3 2 1 2.076976634473 117.18882691 0.26583675
H 4 3 2 2.087551885183 115.69752712 0.13987144
H 6 5 4 2.075352726733 120.08713963 0.02484524
H 7 6 5 2.079339909380 119.67552842 180.07285333
H 8 7 6 2.077100538791 121.61823772 180.21456306
H 10 9 8 1.844015469063 108.59886914 179.29620099
H 11 9 8 2.083564946486 119.67372015 179.89073351
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3824
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9842
la=0 lb=0: 1143 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 446 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.004307683609 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.777e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 98032
Total number of batches ... 1543
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.9 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: 11.5 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 -572.3683989148672708 0.00e+00 6.04e-04 6.90e-03 1.90e-02 0.700 0.2
2 -572.3689430517766823 -5.44e-04 5.56e-04 6.29e-03 1.46e-02 0.700 0.2
***Turning on AO-DIIS***
3 -572.3693582819549874 -4.15e-04 4.26e-04 4.72e-03 1.06e-02 0.700 0.1
4 -572.3696517037304830 -2.93e-04 1.04e-03 1.13e-02 7.54e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3703357896312127 -6.84e-04 4.14e-05 3.74e-04 2.18e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3703364196074972 -6.30e-07 7.42e-05 9.13e-04 1.32e-04 0.2
7 -572.3703351839693596 1.24e-06 4.94e-05 7.44e-04 3.43e-04 0.1
8 -572.3703369029545911 -1.72e-06 2.11e-05 1.70e-04 3.92e-05 0.1
9 -572.3703369003798116 2.57e-09 9.11e-06 1.03e-04 5.22e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37033694827289 Eh -15574.98869 eV
Components:
Nuclear Repulsion : 615.00430768360900 Eh 16735.11801 eV
Electronic Energy : -1187.37464463188189 Eh -32310.10669 eV
One Electron Energy: -1998.64739855087123 Eh -54385.96064 eV
Two Electron Energy: 811.27275391898922 Eh 22075.85395 eV
Virial components:
Potential Energy : -1139.44473125439936 Eh -31005.86745 eV
Kinetic Energy : 567.07439430612658 Eh 15430.87876 eV
Virial Ratio : 2.00933906149761
DFT components:
N(Alpha) : 43.000012278009 electrons
N(Beta) : 43.000012278009 electrons
N(Total) : 86.000024556018 electrons
E(X) : -73.860394103658 Eh
E(C) : -2.892957538181 Eh
E(XC) : -76.753351641839 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.5748e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0342e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.1144e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1837e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.2233e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.0830e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021051335
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391388283523
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000261930 0.000096032 -0.000006631
2 C : 0.000277274 -0.000044622 0.000003830
3 C : 0.000303681 0.000034882 -0.000001268
4 C : 0.000167503 -0.000147030 0.000012210
5 C : 0.000032468 -0.000009047 0.000001162
6 C : -0.000023118 0.000323689 -0.000023654
7 C : -0.000164958 0.000385227 -0.000029273
8 C : -0.000290425 0.000147037 -0.000012503
9 C : -0.000295420 -0.000135931 0.000008696
10 O : -0.000288355 -0.000268536 0.000018687
11 C : -0.000130058 -0.000262778 0.000019178
12 O : 0.000189596 -0.000199292 0.000015468
13 H : 0.000029626 0.000003157 -0.000000165
14 H : 0.000091987 0.000061066 -0.000004219
15 H : 0.000054658 -0.000083681 0.000006618
16 H : 0.000015778 0.000133700 -0.000009604
17 H : -0.000035519 0.000116283 -0.000008763
18 H : -0.000107615 0.000042090 -0.000003857
19 H : -0.000070443 -0.000054754 0.000003686
20 H : -0.000018590 -0.000137491 0.000010402
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 ... 0.0011000913
RMS gradient ... 0.0001420212
MAX gradient ... 0.0003852267
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000779414 0.000505797 0.000827302
2 C : -0.001659221 0.000167043 -0.001019051
3 C : -0.001574273 0.000017379 0.000136195
4 C : 0.000729893 0.001043088 0.000017978
5 C : -0.000369565 0.000133090 -0.000193174
6 C : 0.000173295 -0.000596275 0.000096481
7 C : -0.000308514 -0.000349444 0.000116200
8 C : 0.000761298 -0.000223845 0.000051290
9 C : 0.000706842 0.001282721 -0.000200820
10 O : -0.000782627 -0.000269964 0.000258457
11 C : 0.000434146 0.000461780 -0.000074052
12 O : 0.000570206 -0.000531634 0.000551955
13 H : 0.000884829 -0.000266571 -0.000476049
14 H : -0.000201334 -0.000776982 0.000044090
15 H : -0.000065658 0.000094966 -0.000004810
16 H : -0.000355644 -0.000374336 0.000015953
17 H : 0.000077615 -0.000157787 0.000016711
18 H : 0.000209499 -0.000067193 -0.000129628
19 H : 0.000171811 -0.000417768 -0.000078410
20 H : -0.000182011 0.000325936 0.000043383
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000655489 -0.0001370639 -0.0004608003
Norm of the Cartesian gradient ... 0.0042008345
RMS gradient ... 0.0005423254
MAX gradient ... 0.0016592213
-------
TIMINGS
-------
Total SCF gradient time .... 0.889 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.041 sec ( 4.6%)
RI-J Coulomb gradient .... 0.210 sec ( 23.6%)
XC gradient .... 0.597 sec ( 67.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391388284 Eh
Current gradient norm .... 0.004200835 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999619320
Lowest eigenvalues of augmented Hessian:
-0.000044560 0.009617819 0.015148529 0.019052659 0.024256736
Length of the computed step .... 0.027600645
The final length of the internal step .... 0.027600645
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0029256626
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0041481390 RMS(Int)= 0.0029258319
done
Storing new coordinates .... done
The predicted energy change is .... -0.000022297
Previously predicted energy change .... -0.000396615
Actually observed energy change .... -0.000376426
Ratio of predicted to observed change .... 0.949096533
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003764262 0.0000050000 NO
RMS gradient 0.0004045196 0.0001000000 NO
MAX gradient 0.0014734616 0.0003000000 NO
RMS step 0.0029256626 0.0020000000 NO
MAX step 0.0193662099 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.16
Max(Dihed) 1.11 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) 1.3642 0.001413 -0.0013 1.3629
2. B(C 2,C 1) 1.4788 0.000555 -0.0005 1.4783
3. B(C 3,C 2) 1.3556 -0.001473 0.0010 1.3567
4. B(C 4,C 3) 1.4608 -0.000595 0.0005 1.4614
5. B(C 5,C 4) 1.4145 -0.001060 0.0009 1.4154
6. B(C 6,C 5) 1.3989 -0.000413 0.0003 1.3992
7. B(C 7,C 6) 1.4014 -0.000792 0.0007 1.4021
8. B(C 8,C 7) 1.4083 -0.000806 0.0007 1.4090
9. B(O 9,C 8) 1.3611 0.000920 -0.0009 1.3602
10. B(C 10,C 8) 1.4056 -0.000452 0.0004 1.4060
11. B(C 10,C 4) 1.4132 -0.000912 0.0008 1.4140
12. B(O 11,C 1) 1.2225 0.000643 -0.0005 1.2221
13. B(H 12,O 0) 0.9824 0.000865 -0.0008 0.9816
14. B(H 13,C 2) 1.0991 -0.000778 0.0009 1.1000
15. B(H 14,C 3) 1.1047 -0.000103 0.0001 1.1048
16. B(H 15,C 5) 1.0982 -0.000517 0.0006 1.0989
17. B(H 16,C 6) 1.1003 -0.000174 0.0002 1.1006
18. B(H 17,C 7) 1.0992 -0.000216 0.0003 1.0994
19. B(H 18,O 9) 0.9758 0.000451 -0.0004 0.9754
20. B(H 19,C 10) 1.1026 -0.000352 0.0004 1.1030
21. A(C 1,O 0,H 12) 105.18 0.000577 -0.10 105.08
22. A(C 2,C 1,O 11) 126.20 0.000162 -0.00 126.19
23. A(O 0,C 1,O 11) 122.26 -0.000964 0.16 122.42
24. A(O 0,C 1,C 2) 111.54 0.000800 -0.15 111.39
25. A(C 3,C 2,H 13) 122.92 -0.000228 0.02 122.94
26. A(C 1,C 2,H 13) 117.19 0.000171 -0.02 117.17
27. A(C 1,C 2,C 3) 119.89 0.000057 -0.00 119.89
28. A(C 2,C 3,C 4) 127.80 0.000001 -0.00 127.80
29. A(C 2,C 3,H 14) 115.70 0.000054 -0.01 115.69
30. A(C 4,C 3,H 14) 116.50 -0.000055 0.01 116.51
31. A(C 5,C 4,C 10) 118.67 0.000015 0.00 118.67
32. A(C 3,C 4,C 10) 118.24 0.000071 -0.02 118.22
33. A(C 3,C 4,C 5) 123.10 -0.000085 0.01 123.11
34. A(C 4,C 5,C 6) 119.99 0.000068 -0.01 119.98
35. A(C 6,C 5,H 15) 119.92 -0.000005 -0.01 119.91
36. A(C 4,C 5,H 15) 120.09 -0.000064 0.02 120.10
37. A(C 7,C 6,H 16) 119.22 0.000084 -0.01 119.21
38. A(C 5,C 6,C 7) 121.10 -0.000091 0.01 121.11
39. A(C 5,C 6,H 16) 119.68 0.000007 -0.00 119.67
40. A(C 6,C 7,C 8) 119.59 0.000044 -0.00 119.59
41. A(C 8,C 7,H 17) 118.79 -0.000023 0.00 118.79
42. A(C 6,C 7,H 17) 121.62 -0.000021 0.00 121.62
43. A(O 9,C 8,C 10) 122.70 -0.000160 0.02 122.72
44. A(C 7,C 8,C 10) 119.47 -0.000086 0.00 119.47
45. A(C 7,C 8,O 9) 117.83 0.000245 -0.03 117.81
46. A(C 8,O 9,H 18) 108.60 -0.000019 -0.02 108.58
47. A(C 8,C 10,H 19) 119.67 -0.000135 0.02 119.69
48. A(C 4,C 10,H 19) 119.15 0.000085 -0.01 119.14
49. A(C 4,C 10,C 8) 121.18 0.000050 -0.01 121.17
50. D(O 11,C 1,O 0,H 12) 1.33 0.000610 -1.11 0.22
51. D(C 2,C 1,O 0,H 12) -178.97 0.000258 -0.92 -179.89
52. D(H 13,C 2,C 1,O 0) 0.27 0.000221 -0.18 0.08
53. D(C 3,C 2,C 1,O 0) -179.92 0.000166 -0.07 -179.99
54. D(C 3,C 2,C 1,O 11) -0.23 -0.000207 0.12 -0.11
55. D(H 13,C 2,C 1,O 11) 179.95 -0.000152 0.01 179.96
56. D(C 4,C 3,C 2,C 1) -179.77 0.000098 -0.15 -179.92
57. D(H 14,C 3,C 2,C 1) 0.14 0.000056 -0.08 0.06
58. D(H 14,C 3,C 2,H 13) 179.95 -0.000001 0.03 179.98
59. D(C 4,C 3,C 2,H 13) 0.04 0.000041 -0.04 0.00
60. D(C 10,C 4,C 3,H 14) -0.02 0.000042 -0.08 -0.10
61. D(C 5,C 4,C 3,H 14) 179.89 0.000010 -0.02 179.87
62. D(C 5,C 4,C 3,C 2) -0.20 -0.000032 0.05 -0.15
63. D(C 10,C 4,C 3,C 2) 179.89 -0.000001 -0.01 179.88
64. D(C 6,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99
65. D(H 15,C 5,C 4,C 10) 179.93 -0.000015 0.03 179.96
66. D(H 15,C 5,C 4,C 3) 0.02 0.000017 -0.03 -0.01
67. D(C 6,C 5,C 4,C 10) -0.11 -0.000032 0.06 -0.05
68. D(H 16,C 6,C 5,H 15) 0.03 0.000007 -0.01 0.02
69. D(H 16,C 6,C 5,C 4) -179.93 0.000025 -0.04 -179.97
70. D(C 7,C 6,C 5,H 15) 179.96 -0.000020 0.03 179.99
71. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.00 -0.00
72. D(H 17,C 7,C 6,H 16) 0.14 0.000031 -0.06 0.08
73. D(H 17,C 7,C 6,C 5) -179.79 0.000058 -0.11 -179.89
74. D(C 8,C 7,C 6,H 16) -179.95 0.000015 -0.03 -179.98
75. D(C 8,C 7,C 6,C 5) 0.12 0.000042 -0.07 0.05
76. D(C 10,C 8,C 7,H 17) 179.78 -0.000061 0.12 179.90
77. D(C 10,C 8,C 7,C 6) -0.13 -0.000045 0.09 -0.04
78. D(O 9,C 8,C 7,H 17) -0.31 -0.000090 0.17 -0.13
79. D(O 9,C 8,C 7,C 6) 179.78 -0.000075 0.14 179.92
80. D(H 18,O 9,C 8,C 7) 179.30 -0.000077 -0.14 179.16
81. D(H 18,O 9,C 8,C 10) -0.80 -0.000108 -0.08 -0.88
82. D(H 19,C 10,C 8,O 9) -0.02 0.000004 -0.01 -0.02
83. D(C 4,C 10,C 8,O 9) -179.89 0.000041 -0.08 -179.97
84. D(C 4,C 10,C 8,C 7) 0.02 0.000010 -0.03 -0.01
85. D(H 19,C 10,C 4,C 5) -179.77 0.000065 -0.12 -179.89
86. D(H 19,C 10,C 4,C 3) 0.14 0.000035 -0.06 0.07
87. D(H 19,C 10,C 8,C 7) 179.89 -0.000027 0.05 179.94
88. D(C 8,C 10,C 4,C 5) 0.10 0.000029 -0.05 0.06
89. D(C 8,C 10,C 4,C 3) -179.99 -0.000002 0.01 -179.98
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.116 %)
Internal coordinates : 0.000 s ( 0.976 %)
B/P matrices and projection : 0.001 s (37.146 %)
Hessian update/contruction : 0.000 s (10.972 %)
Making the step : 0.001 s (32.171 %)
Converting the step to Cartesian: 0.000 s ( 3.022 %)
Storing new data : 0.000 s ( 1.023 %)
Checking convergence : 0.000 s ( 1.395 %)
Final printing : 0.000 s (12.180 %)
Total time : 0.002 s
Time for energy+gradient : 5.494 s
Time for complete geometry iter : 6.136 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.579069 0.385860 -0.048747
C 3.544334 -0.498859 0.015566
C 2.239119 0.193124 -0.039341
C 1.089960 -0.526142 0.012427
C -0.282481 -0.025908 -0.029799
C -0.601339 1.349278 -0.132778
C -1.939683 1.756012 -0.168267
C -2.982849 0.821443 -0.103411
C -2.681965 -0.551144 0.000295
O -3.721862 -1.425751 0.062321
C -1.338415 -0.964024 0.036383
O 3.718296 -1.704890 0.108746
H 5.389814 -0.165945 -0.007250
H 2.255154 1.289833 -0.123229
H 1.213507 -1.620815 0.096236
H 0.200712 2.098597 -0.185045
H -2.181845 2.826560 -0.248890
H -4.037205 1.131602 -0.132364
H -3.363525 -2.331294 0.117681
H -1.098800 -2.037535 0.118559
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.653186 0.729170 -0.092118
1 C 6.0000 0 12.011 6.697821 -0.942708 0.029415
2 C 6.0000 0 12.011 4.231321 0.364952 -0.074343
3 C 6.0000 0 12.011 2.059727 -0.994264 0.023483
4 C 6.0000 0 12.011 -0.533812 -0.048960 -0.056312
5 C 6.0000 0 12.011 -1.136365 2.549767 -0.250915
6 C 6.0000 0 12.011 -3.665470 3.318382 -0.317978
7 C 6.0000 0 12.011 -5.636767 1.552302 -0.195418
8 C 6.0000 0 12.011 -5.068179 -1.041512 0.000558
9 O 8.0000 0 15.999 -7.033299 -2.694279 0.117769
10 C 6.0000 0 12.011 -2.529237 -1.821742 0.068754
11 O 8.0000 0 15.999 7.026561 -3.221776 0.205501
12 H 1.0000 0 1.008 10.185273 -0.313590 -0.013700
13 H 1.0000 0 1.008 4.261623 2.437431 -0.232868
14 H 1.0000 0 1.008 2.293197 -3.062897 0.181860
15 H 1.0000 0 1.008 0.379292 3.965773 -0.349684
16 H 1.0000 0 1.008 -4.123089 5.341425 -0.470333
17 H 1.0000 0 1.008 -7.629212 2.138417 -0.250132
18 H 1.0000 0 1.008 -6.356140 -4.405507 0.222384
19 H 1.0000 0 1.008 -2.076431 -3.850383 0.224043
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362916100657 0.00000000 0.00000000
C 2 1 0 1.478324636015 111.38908589 0.00000000
C 3 2 1 1.356682950406 119.88551481 180.00739530
C 4 3 2 1.461373248801 127.80013577 180.08046166
C 5 4 3 1.415420043129 123.10951409 359.84552944
C 6 5 4 1.399234866959 119.98256196 179.98530991
C 7 6 5 1.402076811183 121.11159637 0.00000000
C 8 7 6 1.409000332761 119.59453204 0.04781608
O 9 8 7 1.360209597008 117.80581117 179.92289090
C 9 8 7 1.406022509469 119.47262126 359.95866270
O 2 1 3 1.222070439689 122.42144026 180.11412374
H 1 2 3 0.981590095402 105.07938973 180.10764511
H 3 2 1 1.100028802241 117.17024093 0.08215213
H 4 3 2 1.104806773845 115.68836138 0.06081681
H 6 5 4 1.098860974931 120.10299573 0.00000000
H 7 6 5 1.100552605848 119.67482995 180.02871254
H 8 7 6 1.099410495829 121.61847612 180.10708628
H 10 9 8 0.975436980814 108.58173980 179.16050472
H 11 9 8 1.102992650229 119.68968308 179.93741680
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.575538173753 0.00000000 0.00000000
C 2 1 0 2.793628699097 111.38908589 0.00000000
C 3 2 1 2.563759226827 119.88551481 180.00739530
C 4 3 2 2.761595219673 127.80013577 180.08046166
C 5 4 3 2.674756245977 123.10951409 359.84552944
C 6 5 4 2.644170695586 119.98256196 179.98530991
C 7 6 5 2.649541191858 121.11159637 0.00000000
C 8 7 6 2.662624751521 119.59453204 0.04781608
O 9 8 7 2.570423623077 117.80581117 179.92289090
C 9 8 7 2.656997481025 119.47262126 359.95866270
O 2 1 3 2.309378447374 122.42144026 180.11412374
H 1 2 3 1.854936456079 105.07938973 180.10764511
H 3 2 1 2.078753175660 117.17024093 0.08215213
H 4 3 2 2.087782233467 115.68836138 0.06081681
H 6 5 4 2.076546301874 120.10299573 0.00000000
H 7 6 5 2.079743021026 119.67482995 180.02871254
H 8 7 6 2.077584745875 121.61847612 180.10708628
H 10 9 8 1.843308754638 108.58173980 179.16050472
H 11 9 8 2.084354036661 119.68968308 179.93741680
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3824
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9840
la=0 lb=0: 1143 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 446 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.936968041789 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.791e-04
Time for diagonalization ... 0.004 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 ... 0.005 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 ... 98031
Total number of batches ... 1540
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.9 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3703182041849686 0.00e+00 1.15e-04 2.15e-03 4.48e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -572.3703327295197596 -1.45e-05 3.22e-04 6.34e-03 3.25e-03 0.2
*** Restarting incremental Fock matrix formation ***
3 -572.3703678515455522 -3.51e-05 6.03e-05 4.61e-04 8.58e-05 0.2
4 -572.3703676901134259 1.61e-07 4.32e-05 3.40e-04 1.44e-04 0.2
5 -572.3703682582126930 -5.68e-07 2.96e-05 2.88e-04 6.62e-05 0.1
6 -572.3703681558699827 1.02e-07 1.86e-05 1.75e-04 7.89e-05 0.1
7 -572.3703683813803309 -2.26e-07 1.45e-05 1.05e-04 2.08e-05 0.2
8 -572.3703683513119813 3.01e-08 9.47e-06 8.54e-05 3.83e-05 0.2
9 -572.3703683963658477 -4.51e-08 6.53e-06 5.13e-05 1.17e-05 0.2
10 -572.3703683879664368 8.40e-09 4.37e-06 4.43e-05 1.99e-05 0.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37036840290489 Eh -15574.98954 eV
Components:
Nuclear Repulsion : 614.93696804178944 Eh 16733.28560 eV
Electronic Energy : -1187.30733644469433 Eh -32308.27515 eV
One Electron Energy: -1998.51248931768237 Eh -54382.28958 eV
Two Electron Energy: 811.20515287298804 Eh 22074.01443 eV
Virial components:
Potential Energy : -1139.43851663844134 Eh -31005.69834 eV
Kinetic Energy : 567.06814823553646 Eh 15430.70880 eV
Virial Ratio : 2.00935023450685
DFT components:
N(Alpha) : 43.000012777077 electrons
N(Beta) : 43.000012777077 electrons
N(Total) : 86.000025554153 electrons
E(X) : -73.858889004946 Eh
E(C) : -2.892884082285 Eh
E(XC) : -76.751773087232 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.3994e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4322e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.3721e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2510e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9868e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0762e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021045836
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391414239215
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000261673 0.000096363 -0.000006759
2 C : 0.000277115 -0.000044565 0.000003977
3 C : 0.000303908 0.000034685 -0.000001768
4 C : 0.000167220 -0.000147299 0.000011918
5 C : 0.000032493 -0.000009214 0.000001118
6 C : -0.000023111 0.000324072 -0.000023874
7 C : -0.000164692 0.000385388 -0.000029190
8 C : -0.000290470 0.000147046 -0.000012054
9 C : -0.000295407 -0.000136081 0.000009011
10 O : -0.000288349 -0.000268332 0.000018673
11 C : -0.000129915 -0.000263102 0.000019366
12 O : 0.000189522 -0.000199222 0.000015691
13 H : 0.000029611 0.000003068 -0.000000175
14 H : 0.000092120 0.000060986 -0.000004443
15 H : 0.000054545 -0.000083697 0.000006607
16 H : 0.000015677 0.000133738 -0.000009732
17 H : -0.000035457 0.000116212 -0.000008762
18 H : -0.000107571 0.000042089 -0.000003626
19 H : -0.000070375 -0.000054722 0.000003655
20 H : -0.000018537 -0.000137415 0.000010365
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 ... 0.0011001893
RMS gradient ... 0.0001420338
MAX gradient ... 0.0003853877
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000190894 0.000187994 0.000158320
2 C : -0.000361073 -0.000339622 -0.000317310
3 C : -0.000135226 0.000023325 0.000112417
4 C : 0.000262859 0.000285152 -0.000002010
5 C : -0.000151657 0.000034143 -0.000052414
6 C : 0.000051453 -0.000208077 0.000027076
7 C : -0.000118949 0.000023599 -0.000001604
8 C : 0.000232357 -0.000177528 -0.000002340
9 C : 0.000142835 0.000379662 -0.000041845
10 O : -0.000313602 -0.000110928 0.000196917
11 C : 0.000232744 0.000077295 -0.000000967
12 O : 0.000077044 0.000071717 0.000130345
13 H : 0.000042789 -0.000033480 -0.000061805
14 H : -0.000112669 -0.000151128 0.000004204
15 H : -0.000054407 0.000004883 0.000010116
16 H : -0.000078043 -0.000052229 0.000002543
17 H : 0.000047873 -0.000020706 0.000010832
18 H : 0.000039630 -0.000006091 -0.000059609
19 H : 0.000112785 -0.000049707 -0.000133849
20 H : -0.000107638 0.000061726 0.000020983
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000680783 -0.0001251594 -0.0004637192
Norm of the Cartesian gradient ... 0.0011463212
RMS gradient ... 0.0001479894
MAX gradient ... 0.0003796623
-------
TIMINGS
-------
Total SCF gradient time .... 0.933 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.050 sec ( 5.4%)
RI-J Coulomb gradient .... 0.225 sec ( 24.1%)
XC gradient .... 0.613 sec ( 65.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391414239 Eh
Current gradient norm .... 0.001146321 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999826215
Lowest eigenvalues of augmented Hessian:
-0.000005677 0.009934412 0.015123900 0.019047801 0.022301318
Length of the computed step .... 0.018645674
The final length of the internal step .... 0.018645674
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0019764375
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0024358355 RMS(Int)= 1.7618434612
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002840
Previously predicted energy change .... -0.000022297
Actually observed energy change .... -0.000025956
Ratio of predicted to observed change .... 1.164083260
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000259557 0.0000050000 NO
RMS gradient 0.0000914835 0.0001000000 YES
MAX gradient 0.0003664614 0.0003000000 NO
RMS step 0.0019764375 0.0020000000 YES
MAX step 0.0122397211 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.03
Max(Dihed) 0.70 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) 1.3629 0.000281 -0.0003 1.3626
2. B(C 2,C 1) 1.4783 -0.000003 -0.0001 1.4782
3. B(C 3,C 2) 1.3567 -0.000366 0.0002 1.3569
4. B(C 4,C 3) 1.4614 -0.000107 0.0001 1.4615
5. B(C 5,C 4) 1.4154 -0.000236 0.0002 1.4156
6. B(C 6,C 5) 1.3992 -0.000069 0.0001 1.3993
7. B(C 7,C 6) 1.4021 -0.000141 0.0001 1.4022
8. B(C 8,C 7) 1.4090 -0.000241 0.0003 1.4093
9. B(O 9,C 8) 1.3602 0.000262 -0.0004 1.3598
10. B(C 10,C 8) 1.4060 -0.000061 0.0000 1.4061
11. B(C 10,C 4) 1.4140 -0.000217 0.0002 1.4142
12. B(O 11,C 1) 1.2221 -0.000054 0.0001 1.2221
13. B(H 12,O 0) 0.9816 0.000048 -0.0000 0.9816
14. B(H 13,C 2) 1.1000 -0.000150 0.0002 1.1002
15. B(H 14,C 3) 1.1048 -0.000011 0.0000 1.1048
16. B(H 15,C 5) 1.0989 -0.000094 0.0001 1.0990
17. B(H 16,C 6) 1.1006 -0.000033 0.0001 1.1006
18. B(H 17,C 7) 1.0994 -0.000038 0.0000 1.0995
19. B(H 18,O 9) 0.9754 0.000085 -0.0001 0.9753
20. B(H 19,C 10) 1.1030 -0.000080 0.0001 1.1031
21. A(C 1,O 0,H 12) 105.08 0.000011 -0.03 105.05
22. A(C 2,C 1,O 11) 126.19 0.000113 -0.02 126.17
23. A(O 0,C 1,O 11) 122.42 -0.000091 0.01 122.43
24. A(O 0,C 1,C 2) 111.39 -0.000022 0.01 111.39
25. A(C 3,C 2,H 13) 122.94 -0.000110 0.03 122.98
26. A(C 1,C 2,H 13) 117.17 0.000123 -0.03 117.14
27. A(C 1,C 2,C 3) 119.89 -0.000014 -0.00 119.89
28. A(C 2,C 3,C 4) 127.80 0.000013 -0.00 127.80
29. A(C 2,C 3,H 14) 115.69 0.000047 -0.01 115.68
30. A(C 4,C 3,H 14) 116.51 -0.000060 0.01 116.52
31. A(C 5,C 4,C 10) 118.67 0.000009 0.00 118.67
32. A(C 3,C 4,C 10) 118.22 0.000017 -0.00 118.22
33. A(C 3,C 4,C 5) 123.11 -0.000026 0.00 123.11
34. A(C 4,C 5,C 6) 119.98 0.000039 -0.01 119.97
35. A(C 6,C 5,H 15) 119.91 -0.000037 0.02 119.93
36. A(C 4,C 5,H 15) 120.10 -0.000002 -0.01 120.09
37. A(C 7,C 6,H 16) 119.21 0.000075 -0.01 119.20
38. A(C 5,C 6,C 7) 121.11 -0.000071 0.01 121.12
39. A(C 5,C 6,H 16) 119.67 -0.000004 0.00 119.68
40. A(C 6,C 7,C 8) 119.59 0.000041 -0.01 119.59
41. A(C 8,C 7,H 17) 118.79 -0.000016 0.00 118.79
42. A(C 6,C 7,H 17) 121.62 -0.000025 0.00 121.62
43. A(O 9,C 8,C 10) 122.72 -0.000088 0.02 122.74
44. A(C 7,C 8,C 10) 119.47 -0.000008 0.00 119.47
45. A(C 7,C 8,O 9) 117.81 0.000097 -0.02 117.79
46. A(C 8,O 9,H 18) 108.58 -0.000169 0.03 108.62
47. A(C 8,C 10,H 19) 119.69 -0.000089 0.02 119.71
48. A(C 4,C 10,H 19) 119.14 0.000098 -0.02 119.12
49. A(C 4,C 10,C 8) 121.17 -0.000010 0.00 121.17
50. D(O 11,C 1,O 0,H 12) 0.22 0.000124 -0.26 -0.04
51. D(C 2,C 1,O 0,H 12) -179.89 -0.000007 -0.15 -180.04
52. D(H 13,C 2,C 1,O 0) 0.08 0.000088 -0.11 -0.03
53. D(C 3,C 2,C 1,O 0) -179.99 0.000058 -0.05 -180.05
54. D(C 3,C 2,C 1,O 11) -0.11 -0.000080 0.07 -0.04
55. D(H 13,C 2,C 1,O 11) 179.96 -0.000049 0.02 179.98
56. D(C 4,C 3,C 2,C 1) -179.92 0.000053 -0.07 -179.99
57. D(H 14,C 3,C 2,C 1) 0.06 0.000036 -0.04 0.02
58. D(H 14,C 3,C 2,H 13) 179.98 0.000004 0.01 179.99
59. D(C 4,C 3,C 2,H 13) 0.00 0.000021 -0.02 -0.02
60. D(C 10,C 4,C 3,H 14) -0.10 0.000013 -0.04 -0.14
61. D(C 5,C 4,C 3,H 14) 179.87 0.000010 -0.02 179.84
62. D(C 5,C 4,C 3,C 2) -0.15 -0.000007 0.01 -0.14
63. D(C 10,C 4,C 3,C 2) 179.88 -0.000005 -0.01 179.87
64. D(C 6,C 5,C 4,C 3) 179.99 -0.000010 0.02 180.01
65. D(H 15,C 5,C 4,C 10) 179.96 -0.000005 0.02 179.97
66. D(H 15,C 5,C 4,C 3) -0.01 -0.000002 -0.00 -0.01
67. D(C 6,C 5,C 4,C 10) -0.05 -0.000013 0.04 -0.01
68. D(H 16,C 6,C 5,H 15) 0.02 -0.000000 -0.00 0.02
69. D(H 16,C 6,C 5,C 4) -179.97 0.000008 -0.03 -180.00
70. D(C 7,C 6,C 5,H 15) 179.99 -0.000005 0.02 180.02
71. D(C 7,C 6,C 5,C 4) -0.00 0.000004 0.00 -0.00
72. D(H 17,C 7,C 6,H 16) 0.08 0.000021 -0.05 0.02
73. D(H 17,C 7,C 6,C 5) -179.89 0.000026 -0.08 -179.97
74. D(C 8,C 7,C 6,H 16) -179.98 0.000008 -0.02 -180.00
75. D(C 8,C 7,C 6,C 5) 0.05 0.000013 -0.05 -0.00
76. D(C 10,C 8,C 7,H 17) 179.90 -0.000032 0.09 179.99
77. D(C 10,C 8,C 7,C 6) -0.04 -0.000019 0.06 0.02
78. D(O 9,C 8,C 7,H 17) -0.13 -0.000025 0.11 -0.02
79. D(O 9,C 8,C 7,C 6) 179.92 -0.000013 0.08 180.00
80. D(H 18,O 9,C 8,C 7) 179.16 -0.000123 0.68 179.84
81. D(H 18,O 9,C 8,C 10) -0.88 -0.000116 0.70 -0.18
82. D(H 19,C 10,C 8,O 9) -0.02 -0.000009 -0.00 -0.03
83. D(C 4,C 10,C 8,O 9) -179.97 0.000003 -0.04 -180.01
84. D(C 4,C 10,C 8,C 7) -0.01 0.000010 -0.02 -0.03
85. D(H 19,C 10,C 4,C 5) -179.89 0.000018 -0.07 -179.97
86. D(H 19,C 10,C 4,C 3) 0.07 0.000016 -0.06 0.02
87. D(H 19,C 10,C 8,C 7) 179.94 -0.000002 0.02 179.96
88. D(C 8,C 10,C 4,C 5) 0.06 0.000006 -0.03 0.02
89. D(C 8,C 10,C 4,C 3) -179.98 0.000004 -0.02 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.936 %)
Internal coordinates : 0.000 s ( 0.893 %)
B/P matrices and projection : 0.001 s (38.239 %)
Hessian update/contruction : 0.000 s (14.802 %)
Making the step : 0.001 s (27.860 %)
Converting the step to Cartesian: 0.000 s ( 3.020 %)
Storing new data : 0.000 s ( 1.191 %)
Checking convergence : 0.000 s ( 1.234 %)
Final printing : 0.000 s (11.825 %)
Total time : 0.002 s
Time for energy+gradient : 6.616 s
Time for complete geometry iter : 7.196 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.579199 0.385759 -0.048967
C 3.544621 -0.498563 0.016234
C 2.239459 0.193230 -0.040077
C 1.090119 -0.526243 0.011271
C -0.282455 -0.025985 -0.030797
C -0.601394 1.349424 -0.133341
C -1.939878 1.756006 -0.168228
C -2.983172 0.821424 -0.103198
C -2.682118 -0.551512 -0.000965
O -3.721961 -1.425726 0.059554
C -1.338499 -0.964343 0.034680
O 3.718295 -1.704723 0.109072
H 5.389586 -0.166268 -0.003974
H 2.256084 1.290162 -0.123720
H 1.213877 -1.620906 0.095088
H 0.200852 2.098743 -0.185314
H -2.182270 2.826617 -0.248038
H -4.037592 1.131696 -0.130373
H -3.364403 -2.330814 0.124898
H -1.098350 -2.037976 0.115288
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.653432 0.728980 -0.092533
1 C 6.0000 0 12.011 6.698363 -0.942148 0.030678
2 C 6.0000 0 12.011 4.231963 0.365151 -0.075734
3 C 6.0000 0 12.011 2.060026 -0.994455 0.021299
4 C 6.0000 0 12.011 -0.533763 -0.049105 -0.058199
5 C 6.0000 0 12.011 -1.136471 2.550041 -0.251978
6 C 6.0000 0 12.011 -3.665838 3.318371 -0.317906
7 C 6.0000 0 12.011 -5.637377 1.552266 -0.195015
8 C 6.0000 0 12.011 -5.068468 -1.042207 -0.001824
9 O 8.0000 0 15.999 -7.033486 -2.694231 0.112542
10 C 6.0000 0 12.011 -2.529396 -1.822344 0.065535
11 O 8.0000 0 15.999 7.026560 -3.221460 0.206117
12 H 1.0000 0 1.008 10.184841 -0.314202 -0.007509
13 H 1.0000 0 1.008 4.263380 2.438053 -0.233796
14 H 1.0000 0 1.008 2.293894 -3.063069 0.179690
15 H 1.0000 0 1.008 0.379556 3.966049 -0.350193
16 H 1.0000 0 1.008 -4.123893 5.341532 -0.468723
17 H 1.0000 0 1.008 -7.629943 2.138596 -0.246368
18 H 1.0000 0 1.008 -6.357801 -4.404600 0.236023
19 H 1.0000 0 1.008 -2.075581 -3.851217 0.217862
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362581672563 0.00000000 0.00000000
C 2 1 0 1.478241476746 111.39722075 0.00000000
C 3 2 1 1.356930079395 119.88536387 179.95498401
C 4 3 2 1.461501771776 127.79933606 180.00562761
C 5 4 3 1.415622590714 123.10962154 359.85582372
C 6 5 4 1.399308654281 119.97472611 180.00707156
C 7 6 5 1.402189478934 121.12351542 0.00000000
C 8 7 6 1.409268639267 119.58744105 0.00000000
O 9 8 7 1.359847435557 117.78642150 180.00365529
C 9 8 7 1.406062135386 119.47304473 0.00000000
O 2 1 3 1.222130884640 122.42937663 179.99623695
H 1 2 3 0.981572922503 105.05058122 179.96153307
H 3 2 1 1.100242167257 117.13769336 359.97598620
H 4 3 2 1.104820600339 115.67956468 0.00000000
H 6 5 4 1.098990359602 120.09375675 0.00000000
H 7 6 5 1.100604729867 119.67710715 180.00066872
H 8 7 6 1.099459109614 121.62289957 180.02624551
H 10 9 8 0.975346894223 108.61586955 179.83660492
H 11 9 8 1.103112846291 119.71239161 179.96160284
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.574906196245 0.00000000 0.00000000
C 2 1 0 2.793471550854 111.39722075 0.00000000
C 3 2 1 2.564226232937 119.88536387 179.95498401
C 4 3 2 2.761838092898 127.79933606 180.00562761
C 5 4 3 2.675139005442 123.10962154 359.85582372
C 6 5 4 2.644310133417 119.97472611 180.00707156
C 7 6 5 2.649754103051 121.12351542 0.00000000
C 8 7 6 2.663131777339 119.58744105 0.00000000
O 9 8 7 2.569739237118 117.78642150 180.00365529
C 9 8 7 2.657072363156 119.47304473 0.00000000
O 2 1 3 2.309492671777 122.42937663 179.99623695
H 1 2 3 1.854904004004 105.05058122 179.96153307
H 3 2 1 2.079156377108 117.13769336 359.97598620
H 4 3 2 2.087808361755 115.67956468 0.00000000
H 6 5 4 2.076790803468 120.09375675 0.00000000
H 7 6 5 2.079841521147 119.67710715 180.00066872
H 8 7 6 2.077676612615 121.62289957 180.02624551
H 10 9 8 1.843138515652 108.61586955 179.83660492
H 11 9 8 2.084581174300 119.71239161 179.96160284
************************************************************
* 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3824
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9840
la=0 lb=0: 1143 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 446 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.915905917772 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.794e-04
Time for diagonalization ... 0.004 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 ... 0.006 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 ... 98033
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.9 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3703545539824518 0.00e+00 2.33e-04 4.63e-03 1.36e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -572.3703720890828208 -1.75e-05 7.65e-05 1.03e-03 1.17e-04 0.2
3 -572.3703729452518019 -8.56e-07 4.46e-05 3.67e-04 8.02e-05 0.1
4 -572.3703725036475589 4.42e-07 3.59e-05 3.56e-04 1.61e-04 0.1
5 -572.3703730845240898 -5.81e-07 1.60e-05 1.20e-04 2.04e-05 0.1
6 -572.3703730272713983 5.73e-08 1.14e-05 9.39e-05 4.03e-05 0.1
7 -572.3703731017997143 -7.45e-08 4.74e-06 4.86e-05 8.89e-06 0.1
8 -572.3703730885422374 1.33e-08 3.27e-06 3.47e-05 1.95e-05 0.1
9 -572.3703731041487117 -1.56e-08 1.32e-06 1.27e-05 1.66e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37037310342726 Eh -15574.98967 eV
Components:
Nuclear Repulsion : 614.91590591777231 Eh 16732.71247 eV
Electronic Energy : -1187.28627902119933 Eh -32307.70214 eV
One Electron Energy: -1998.47095327494708 Eh -54381.15932 eV
Two Electron Energy: 811.18467425374763 Eh 22073.45718 eV
Virial components:
Potential Energy : -1139.43636466135490 Eh -31005.63978 eV
Kinetic Energy : 567.06599155792765 Eh 15430.65011 eV
Virial Ratio : 2.00935408157863
DFT components:
N(Alpha) : 43.000012821617 electrons
N(Beta) : 43.000012821617 electrons
N(Total) : 86.000025643234 electrons
E(X) : -73.858417695711 Eh
E(C) : -2.892861665919 Eh
E(XC) : -76.751279361630 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.5606e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2650e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3182e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8245e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6580e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.7746e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021044370
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391417473565
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : 0.000261642 0.000096346 -0.000006696
2 C : 0.000277080 -0.000044517 0.000004156
3 C : 0.000303916 0.000034712 -0.000001804
4 C : 0.000167168 -0.000147324 0.000011739
5 C : 0.000032497 -0.000009264 0.000000971
6 C : -0.000023106 0.000324161 -0.000023829
7 C : -0.000164645 0.000385410 -0.000028960
8 C : -0.000290491 0.000147029 -0.000011891
9 C : -0.000295388 -0.000136145 0.000008932
10 O : -0.000288413 -0.000268257 0.000018621
11 C : -0.000129855 -0.000263196 0.000019069
12 O : 0.000189490 -0.000199184 0.000015802
13 H : 0.000029583 0.000003065 -0.000000163
14 H : 0.000092139 0.000060991 -0.000004462
15 H : 0.000054539 -0.000083692 0.000006577
16 H : 0.000015663 0.000133729 -0.000009712
17 H : -0.000035454 0.000116201 -0.000008691
18 H : -0.000107559 0.000042083 -0.000003513
19 H : -0.000070313 -0.000054729 0.000003725
20 H : -0.000018495 -0.000137419 0.000010129
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 ... 0.0011001770
RMS gradient ... 0.0001420322
MAX gradient ... 0.0003854100
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000027724 0.000096809 -0.000031348
2 C : -0.000140191 -0.000117541 0.000011104
3 C : 0.000063808 -0.000021891 0.000026942
4 C : 0.000152213 0.000082226 -0.000012548
5 C : -0.000089186 0.000004935 0.000000848
6 C : 0.000019292 -0.000074678 -0.000002451
7 C : -0.000069015 0.000037538 -0.000013082
8 C : 0.000055440 -0.000072372 0.000017419
9 C : 0.000004374 0.000062344 -0.000019756
10 O : -0.000081626 -0.000003198 0.000033134
11 C : 0.000097845 0.000024616 -0.000000941
12 O : 0.000030164 0.000036884 -0.000017135
13 H : -0.000019857 -0.000052147 0.000023946
14 H : -0.000041230 -0.000015723 0.000000496
15 H : -0.000045818 -0.000007107 0.000011059
16 H : 0.000001625 -0.000006790 0.000002068
17 H : 0.000026796 0.000004013 0.000003147
18 H : 0.000002866 0.000010174 -0.000020284
19 H : 0.000054093 0.000019403 -0.000020893
20 H : -0.000049317 -0.000007496 0.000008274
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000678406 -0.0001258481 -0.0004639926
Norm of the Cartesian gradient ... 0.0003864015
RMS gradient ... 0.0000498842
MAX gradient ... 0.0001522127
-------
TIMINGS
-------
Total SCF gradient time .... 0.902 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.041 sec ( 4.5%)
RI-J Coulomb gradient .... 0.217 sec ( 24.0%)
XC gradient .... 0.602 sec ( 66.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391417474 Eh
Current gradient norm .... 0.000386401 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999993006
Lowest eigenvalues of augmented Hessian:
-0.000000377 0.009067560 0.015083386 0.019038723 0.022806337
Length of the computed step .... 0.003740147
The final length of the internal step .... 0.003740147
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0003964547
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0006669042 RMS(Int)= 1.3319617094
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000188
Previously predicted energy change .... -0.000002840
Actually observed energy change .... -0.000003234
Ratio of predicted to observed change .... 1.138981986
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000032344 0.0000050000 YES
RMS gradient 0.0000298610 0.0001000000 YES
MAX gradient 0.0001089561 0.0003000000 YES
RMS step 0.0003964547 0.0020000000 YES
MAX step 0.0023825992 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.03
Max(Dihed) 0.14 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) 1.3626 0.000043 -0.0001 1.3625
2. B(C 2,C 1) 1.4782 -0.000082 0.0001 1.4783
3. B(C 3,C 2) 1.3569 -0.000092 0.0001 1.3570
4. B(C 4,C 3) 1.4615 0.000018 -0.0000 1.4615
5. B(C 5,C 4) 1.4156 -0.000057 0.0001 1.4157
6. B(C 6,C 5) 1.3993 0.000016 -0.0000 1.3993
7. B(C 7,C 6) 1.4022 -0.000021 0.0000 1.4022
8. B(C 8,C 7) 1.4093 -0.000061 0.0001 1.4093
9. B(O 9,C 8) 1.3598 0.000013 -0.0000 1.3598
10. B(C 10,C 8) 1.4061 0.000003 -0.0000 1.4061
11. B(C 10,C 4) 1.4142 -0.000053 0.0001 1.4143
12. B(O 11,C 1) 1.2221 -0.000038 0.0000 1.2222
13. B(H 12,O 0) 0.9816 0.000010 -0.0000 0.9815
14. B(H 13,C 2) 1.1002 -0.000014 0.0000 1.1003
15. B(H 14,C 3) 1.1048 0.000001 -0.0000 1.1048
16. B(H 15,C 5) 1.0990 -0.000005 0.0000 1.0990
17. B(H 16,C 6) 1.1006 -0.000004 0.0000 1.1006
18. B(H 17,C 7) 1.0995 0.000001 -0.0000 1.0995
19. B(H 18,O 9) 0.9753 0.000005 -0.0000 0.9753
20. B(H 19,C 10) 1.1031 -0.000001 0.0000 1.1031
21. A(C 1,O 0,H 12) 105.05 -0.000093 0.02 105.07
22. A(C 2,C 1,O 11) 126.17 0.000061 -0.01 126.16
23. A(O 0,C 1,O 11) 122.43 -0.000027 0.00 122.43
24. A(O 0,C 1,C 2) 111.40 -0.000034 0.01 111.41
25. A(C 3,C 2,H 13) 122.98 -0.000036 0.01 122.99
26. A(C 1,C 2,H 13) 117.14 0.000052 -0.01 117.13
27. A(C 1,C 2,C 3) 119.89 -0.000016 0.00 119.89
28. A(C 2,C 3,C 4) 127.80 0.000014 -0.00 127.80
29. A(C 2,C 3,H 14) 115.68 0.000039 -0.01 115.67
30. A(C 4,C 3,H 14) 116.52 -0.000053 0.01 116.53
31. A(C 5,C 4,C 10) 118.67 0.000001 -0.00 118.67
32. A(C 3,C 4,C 10) 118.22 0.000020 -0.00 118.22
33. A(C 3,C 4,C 5) 123.11 -0.000021 0.00 123.11
34. A(C 4,C 5,C 6) 119.97 0.000023 -0.00 119.97
35. A(C 6,C 5,H 15) 119.93 -0.000007 0.00 119.93
36. A(C 4,C 5,H 15) 120.09 -0.000016 0.00 120.10
37. A(C 7,C 6,H 16) 119.20 0.000041 -0.01 119.19
38. A(C 5,C 6,C 7) 121.12 -0.000034 0.01 121.13
39. A(C 5,C 6,H 16) 119.68 -0.000007 0.00 119.68
40. A(C 6,C 7,C 8) 119.59 0.000007 -0.00 119.58
41. A(C 8,C 7,H 17) 118.79 0.000003 -0.00 118.79
42. A(C 6,C 7,H 17) 121.62 -0.000011 0.00 121.63
43. A(O 9,C 8,C 10) 122.74 -0.000037 0.01 122.75
44. A(C 7,C 8,C 10) 119.47 0.000015 -0.00 119.47
45. A(C 7,C 8,O 9) 117.79 0.000022 -0.00 117.78
46. A(C 8,O 9,H 18) 108.62 -0.000109 0.03 108.64
47. A(C 8,C 10,H 19) 119.71 -0.000044 0.01 119.72
48. A(C 4,C 10,H 19) 119.12 0.000056 -0.01 119.10
49. A(C 4,C 10,C 8) 121.17 -0.000012 0.00 121.17
50. D(O 11,C 1,O 0,H 12) -0.04 -0.000020 0.01 -0.03
51. D(C 2,C 1,O 0,H 12) 179.96 -0.000013 0.01 179.97
52. D(H 13,C 2,C 1,O 0) -0.02 0.000005 -0.03 -0.05
53. D(C 3,C 2,C 1,O 0) 179.95 -0.000006 -0.00 179.95
54. D(C 3,C 2,C 1,O 11) -0.04 0.000001 -0.00 -0.04
55. D(H 13,C 2,C 1,O 11) 179.98 0.000012 -0.03 179.95
56. D(C 4,C 3,C 2,C 1) -179.99 0.000022 -0.04 -180.03
57. D(H 14,C 3,C 2,C 1) 0.02 0.000018 -0.03 -0.01
58. D(H 14,C 3,C 2,H 13) 180.00 0.000006 -0.00 179.99
59. D(C 4,C 3,C 2,H 13) -0.02 0.000010 -0.01 -0.03
60. D(C 10,C 4,C 3,H 14) -0.14 0.000002 -0.01 -0.15
61. D(C 5,C 4,C 3,H 14) 179.84 0.000006 -0.02 179.83
62. D(C 5,C 4,C 3,C 2) -0.14 0.000002 -0.01 -0.15
63. D(C 10,C 4,C 3,C 2) 179.87 -0.000002 0.00 179.87
64. D(C 6,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98
65. D(H 15,C 5,C 4,C 10) 179.97 -0.000001 0.00 179.98
66. D(H 15,C 5,C 4,C 3) -0.01 -0.000006 0.01 0.00
67. D(C 6,C 5,C 4,C 10) -0.01 -0.000002 0.01 -0.00
68. D(H 16,C 6,C 5,H 15) 0.02 -0.000001 0.00 0.02
69. D(H 16,C 6,C 5,C 4) -180.00 -0.000001 -0.00 -180.00
70. D(C 7,C 6,C 5,H 15) -179.98 -0.000000 0.00 -179.98
71. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 0.00
72. D(H 17,C 7,C 6,H 16) 0.02 0.000008 -0.02 0.00
73. D(H 17,C 7,C 6,C 5) -179.97 0.000007 -0.02 -180.00
74. D(C 8,C 7,C 6,H 16) 180.00 0.000002 -0.01 179.99
75. D(C 8,C 7,C 6,C 5) -0.00 0.000001 -0.01 -0.01
76. D(C 10,C 8,C 7,H 17) 179.99 -0.000007 0.02 180.01
77. D(C 10,C 8,C 7,C 6) 0.02 -0.000001 0.01 0.02
78. D(O 9,C 8,C 7,H 17) -0.02 -0.000009 0.03 0.01
79. D(O 9,C 8,C 7,C 6) -180.00 -0.000003 0.02 -179.98
80. D(H 18,O 9,C 8,C 7) 179.84 -0.000017 0.12 179.96
81. D(H 18,O 9,C 8,C 10) -0.18 -0.000019 0.14 -0.04
82. D(H 19,C 10,C 8,O 9) -0.03 0.000000 -0.00 -0.03
83. D(C 4,C 10,C 8,O 9) 179.99 0.000002 -0.01 179.97
84. D(C 4,C 10,C 8,C 7) -0.03 0.000000 0.00 -0.03
85. D(H 19,C 10,C 4,C 5) -179.96 0.000003 -0.02 -179.98
86. D(H 19,C 10,C 4,C 3) 0.02 0.000007 -0.02 -0.00
87. D(H 19,C 10,C 8,C 7) 179.96 -0.000002 0.01 179.97
88. D(C 8,C 10,C 4,C 5) 0.02 0.000002 -0.01 0.01
89. D(C 8,C 10,C 4,C 3) -179.99 0.000006 -0.01 -180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.977 %)
Internal coordinates : 0.000 s ( 1.442 %)
B/P matrices and projection : 0.001 s (37.628 %)
Hessian update/contruction : 0.000 s (12.465 %)
Making the step : 0.001 s (28.837 %)
Converting the step to Cartesian: 0.000 s ( 2.884 %)
Storing new data : 0.000 s ( 1.163 %)
Checking convergence : 0.000 s ( 1.349 %)
Final printing : 0.000 s (13.209 %)
Total time : 0.002 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 9 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.579374 0.385663 -0.048745
C 3.544755 -0.498489 0.016542
C 2.239493 0.193213 -0.040537
C 1.090098 -0.526312 0.010773
C -0.282443 -0.025993 -0.031257
C -0.601400 1.349489 -0.133565
C -1.939905 1.755993 -0.168112
C -2.983250 0.821444 -0.102963
C -2.682165 -0.551593 -0.001128
O -3.722041 -1.425720 0.059106
C -1.338534 -0.964391 0.034165
O 3.718244 -1.704662 0.110051
H 5.389833 -0.166187 -0.003387
H 2.256300 1.290166 -0.124288
H 1.214014 -1.620948 0.094671
H 0.200834 2.098839 -0.185567
H -2.182420 2.826602 -0.247704
H -4.037675 1.131754 -0.129482
H -3.364965 -2.330855 0.126202
H -1.098149 -2.038012 0.114320
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.653762 0.728797 -0.092115
1 C 6.0000 0 12.011 6.698617 -0.942008 0.031260
2 C 6.0000 0 12.011 4.232028 0.365121 -0.076604
3 C 6.0000 0 12.011 2.059986 -0.994585 0.020359
4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067
5 C 6.0000 0 12.011 -1.136481 2.550166 -0.252402
6 C 6.0000 0 12.011 -3.665889 3.318345 -0.317686
7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572
8 C 6.0000 0 12.011 -5.068556 -1.042360 -0.002132
9 O 8.0000 0 15.999 -7.033639 -2.694220 0.111694
10 C 6.0000 0 12.011 -2.529462 -1.822435 0.064563
11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966
12 H 1.0000 0 1.008 10.185309 -0.314048 -0.006401
13 H 1.0000 0 1.008 4.263790 2.438060 -0.234870
14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902
15 H 1.0000 0 1.008 0.379521 3.966232 -0.350671
16 H 1.0000 0 1.008 -4.124177 5.341504 -0.468093
17 H 1.0000 0 1.008 -7.630101 2.138705 -0.244686
18 H 1.0000 0 1.008 -6.358863 -4.404679 0.238486
19 H 1.0000 0 1.008 -2.075200 -3.851285 0.216033
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362505843770 0.00000000 0.00000000
C 2 1 0 1.478317181348 111.40646748 0.00000000
C 3 2 1 1.357003402630 119.88778671 179.95398231
C 4 3 2 1.461489758218 127.79622906 179.96862179
C 5 4 3 1.415681191600 123.11235632 359.84878721
C 6 5 4 1.399297870519 119.97055293 180.02159930
C 7 6 5 1.402210724090 121.12999029 0.00000000
C 8 7 6 1.409344765046 119.58472313 0.00000000
O 9 8 7 1.359804752530 117.78146141 180.02324771
C 9 8 7 1.406055289521 119.47121746 0.02323475
O 2 1 3 1.222168030608 122.43200421 179.99689484
H 1 2 3 0.981549577172 105.06654953 179.97139869
H 3 2 1 1.100273191082 117.12528008 359.95063693
H 4 3 2 1.104817886097 115.67178752 0.00000000
H 6 5 4 1.099003434660 120.09534260 0.00000000
H 7 6 5 1.100615015247 119.67919029 179.99880384
H 8 7 6 1.099458577933 121.62562560 180.00208965
H 10 9 8 0.975333666133 108.64129861 179.96119198
H 11 9 8 1.103119520643 119.72239938 179.96966303
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.574762900592 0.00000000 0.00000000
C 2 1 0 2.793614611819 111.40646748 0.00000000
C 3 2 1 2.564364793770 119.88778671 179.95398231
C 4 3 2 2.761815390563 127.79622906 179.96862179
C 5 4 3 2.675249745068 123.11235632 359.84878721
C 6 5 4 2.644289755059 119.97055293 180.02159930
C 7 6 5 2.649794250577 121.12999029 0.00000000
C 8 7 6 2.663275634212 119.58472313 0.00000000
O 9 8 7 2.569658577886 117.78146141 180.02324771
C 9 8 7 2.657059426346 119.47121746 0.02323475
O 2 1 3 2.309562867482 122.43200421 179.99689484
H 1 2 3 1.854859887722 105.06654953 179.97139869
H 3 2 1 2.079215003640 117.12528008 359.95063693
H 4 3 2 2.087803232581 115.67178752 0.00000000
H 6 5 4 2.076815511747 120.09534260 0.00000000
H 7 6 5 2.079860957699 119.67919029 179.99880384
H 8 7 6 2.077675607884 121.62562560 180.00208965
H 10 9 8 1.843113518184 108.64129861 179.96119198
H 11 9 8 2.084593786997 119.72239938 179.96966303
---------------------
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 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H 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 ... 20
Number of basis functions ... 208
Number of shells ... 96
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 ... 676
# of shells in Aux-J ... 220
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 = 96
=> 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 ... 4656
Shell pairs after pre-screening ... 3824
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9840
la=0 lb=0: 1143 shell pairs
la=1 lb=0: 1394 shell pairs
la=1 lb=1: 446 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 301 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905176910499 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.794e-04
Time for diagonalization ... 0.004 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 ... 0.005 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 ... 98032
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4902
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.9 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 .... 676
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 208
Nuclear Repulsion ENuc .... 614.9051769105 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: 11.5 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 -572.3703728188920650 0.00e+00 4.86e-05 8.10e-04 2.81e-05 0.3
*** Restarting incremental Fock matrix formation ***
2 -572.3703737748492131 -9.56e-07 1.80e-05 1.81e-04 2.54e-05 0.2
3 -572.3703738255264852 -5.07e-08 1.27e-05 1.34e-04 2.92e-05 0.2
4 -572.3703737964067386 2.91e-08 1.04e-05 9.83e-05 4.60e-05 0.2
5 -572.3703738413730662 -4.50e-08 5.37e-06 5.17e-05 7.37e-06 0.2
6 -572.3703738345714100 6.80e-09 3.67e-06 3.37e-05 1.37e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37037384148493 Eh -15574.98969 eV
Components:
Nuclear Repulsion : 614.90517691049922 Eh 16732.42052 eV
Electronic Energy : -1187.27555075198416 Eh -32307.41021 eV
One Electron Energy: -1998.45006098303679 Eh -54380.59082 eV
Two Electron Energy: 811.17451023105252 Eh 22073.18060 eV
Virial components:
Potential Energy : -1139.43547099669058 Eh -31005.61546 eV
Kinetic Energy : 567.06509715520554 Eh 15430.62577 eV
Virial Ratio : 2.00935567488264
DFT components:
N(Alpha) : 43.000012944674 electrons
N(Beta) : 43.000012944674 electrons
N(Total) : 86.000025889348 electrons
E(X) : -73.858252774302 Eh
E(C) : -2.892849329942 Eh
E(XC) : -76.751102104244 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.8017e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3656e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.6671e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.9612e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3717e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8391e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.801064 -511.6030
1 2.0000 -18.798350 -511.5291
2 2.0000 -18.737731 -509.8796
3 2.0000 -10.011314 -272.4217
4 2.0000 -9.969770 -271.2912
5 2.0000 -9.923788 -270.0400
6 2.0000 -9.923240 -270.0251
7 2.0000 -9.914428 -269.7853
8 2.0000 -9.914194 -269.7789
9 2.0000 -9.911623 -269.7090
10 2.0000 -9.909473 -269.6505
11 2.0000 -9.908040 -269.6115
12 2.0000 -0.993078 -27.0230
13 2.0000 -0.974118 -26.5071
14 2.0000 -0.903500 -24.5855
15 2.0000 -0.782304 -21.2876
16 2.0000 -0.725743 -19.7485
17 2.0000 -0.678253 -18.4562
18 2.0000 -0.668834 -18.1999
19 2.0000 -0.604109 -16.4387
20 2.0000 -0.569852 -15.5064
21 2.0000 -0.546910 -14.8822
22 2.0000 -0.513035 -13.9604
23 2.0000 -0.469140 -12.7659
24 2.0000 -0.468189 -12.7401
25 2.0000 -0.441514 -12.0142
26 2.0000 -0.422132 -11.4868
27 2.0000 -0.410294 -11.1647
28 2.0000 -0.394918 -10.7463
29 2.0000 -0.392242 -10.6735
30 2.0000 -0.382898 -10.4192
31 2.0000 -0.375630 -10.2214
32 2.0000 -0.357011 -9.7148
33 2.0000 -0.347237 -9.4488
34 2.0000 -0.333170 -9.0660
35 2.0000 -0.321561 -8.7501
36 2.0000 -0.319139 -8.6842
37 2.0000 -0.306949 -8.3525
38 2.0000 -0.276295 -7.5184
39 2.0000 -0.265293 -7.2190
40 2.0000 -0.225737 -6.1426
41 2.0000 -0.224387 -6.1059
42 2.0000 -0.204724 -5.5708
43 0.0000 -0.100203 -2.7267
44 0.0000 -0.041163 -1.1201
45 0.0000 -0.016041 -0.4365
46 0.0000 0.014515 0.3950
47 0.0000 0.037497 1.0203
48 0.0000 0.041616 1.1324
49 0.0000 0.047910 1.3037
50 0.0000 0.050127 1.3640
51 0.0000 0.079200 2.1551
52 0.0000 0.106975 2.9109
53 0.0000 0.111118 3.0237
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.156605
1 C : 0.116159
2 C : -0.068308
3 C : 0.026451
4 C : 0.064702
5 C : -0.006714
6 C : 0.009074
7 C : -0.018590
8 C : 0.133894
9 O : -0.156160
10 C : -0.084089
11 O : -0.202063
12 H : 0.171842
13 H : 0.019703
14 H : 0.013983
15 H : -0.012900
16 H : 0.001416
17 H : -0.002338
18 H : 0.177248
19 H : -0.026703
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.690743 s : 3.690743
pz : 1.753528 p : 4.452987
px : 1.174207
py : 1.525252
dz2 : 0.001843 d : 0.012875
dxz : 0.000736
dyz : 0.002088
dx2y2 : 0.001802
dxy : 0.006406
1 C s : 3.028126 s : 3.028126
pz : 0.869759 p : 2.728745
px : 0.941973
py : 0.917013
dz2 : 0.007254 d : 0.126971
dxz : 0.011083
dyz : 0.025317
dx2y2 : 0.029311
dxy : 0.054005
2 C s : 3.215321 s : 3.215321
pz : 1.029179 p : 2.825835
px : 0.910843
py : 0.885814
dz2 : 0.002225 d : 0.027152
dxz : 0.003911
dyz : 0.002196
dx2y2 : 0.010164
dxy : 0.008655
3 C s : 3.241489 s : 3.241489
pz : 0.909482 p : 2.700417
px : 0.899503
py : 0.891432
dz2 : 0.002080 d : 0.031644
dxz : 0.007486
dyz : 0.001777
dx2y2 : 0.011736
dxy : 0.008565
4 C s : 3.043873 s : 3.043873
pz : 0.980364 p : 2.851447
px : 0.928726
py : 0.942357
dz2 : 0.002792 d : 0.039978
dxz : 0.005754
dyz : 0.006950
dx2y2 : 0.011608
dxy : 0.012873
5 C s : 3.213105 s : 3.213105
pz : 1.007776 p : 2.763140
px : 0.840470
py : 0.914895
dz2 : 0.002265 d : 0.030469
dxz : 0.004011
dyz : 0.003936
dx2y2 : 0.009160
dxy : 0.011096
6 C s : 3.176102 s : 3.176102
pz : 0.975936 p : 2.782354
px : 0.948005
py : 0.858413
dz2 : 0.002185 d : 0.032470
dxz : 0.006944
dyz : 0.002410
dx2y2 : 0.011113
dxy : 0.009818
7 C s : 3.242453 s : 3.242453
pz : 1.021500 p : 2.747049
px : 0.781474
py : 0.944074
dz2 : 0.002316 d : 0.029088
dxz : 0.002687
dyz : 0.005258
dx2y2 : 0.011222
dxy : 0.007605
8 C s : 2.974923 s : 2.974923
pz : 0.979620 p : 2.818460
px : 0.882797
py : 0.956043
dz2 : 0.005143 d : 0.072723
dxz : 0.012879
dyz : 0.011012
dx2y2 : 0.020259
dxy : 0.023430
9 O s : 3.679979 s : 3.679979
pz : 1.794283 p : 4.462585
px : 1.513870
py : 1.154432
dz2 : 0.001977 d : 0.013596
dxz : 0.002447
dyz : 0.000714
dx2y2 : 0.003239
dxy : 0.005220
10 C s : 3.279446 s : 3.279446
pz : 1.062186 p : 2.775868
px : 0.922270
py : 0.791411
dz2 : 0.002414 d : 0.028776
dxz : 0.005868
dyz : 0.002080
dx2y2 : 0.010637
dxy : 0.007777
11 O s : 3.734778 s : 3.734778
pz : 1.411179 p : 4.450170
px : 1.718322
py : 1.320669
dz2 : 0.001944 d : 0.017116
dxz : 0.000150
dyz : 0.005245
dx2y2 : 0.005727
dxy : 0.004049
12 H s : 0.762749 s : 0.762749
pz : 0.015916 p : 0.065409
px : 0.029408
py : 0.020085
13 H s : 0.957676 s : 0.957676
pz : 0.004861 p : 0.022621
px : 0.003548
py : 0.014212
14 H s : 0.963042 s : 0.963042
pz : 0.004166 p : 0.022975
px : 0.004295
py : 0.014514
15 H s : 0.990150 s : 0.990150
pz : 0.005234 p : 0.022750
px : 0.009124
py : 0.008392
16 H s : 0.976183 s : 0.976183
pz : 0.004812 p : 0.022402
px : 0.004079
py : 0.013511
17 H s : 0.979784 s : 0.979784
pz : 0.005018 p : 0.022553
px : 0.013374
py : 0.004161
18 H s : 0.754257 s : 0.754257
pz : 0.018158 p : 0.068495
px : 0.016777
py : 0.033560
19 H s : 1.003944 s : 1.003944
pz : 0.005546 p : 0.022759
px : 0.004054
py : 0.013159
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.034118
1 C : 0.046180
2 C : -0.075343
3 C : 0.028430
4 C : -0.028059
5 C : -0.033415
6 C : -0.017558
7 C : -0.045929
8 C : 0.035652
9 O : -0.029531
10 C : -0.067318
11 O : -0.179591
12 H : 0.093128
13 H : 0.034216
14 H : 0.039949
15 H : 0.031462
16 H : 0.036607
17 H : 0.038705
18 H : 0.097171
19 H : 0.029362
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.450615 s : 3.450615
pz : 1.715223 p : 4.557586
px : 1.247787
py : 1.594577
dz2 : 0.004413 d : 0.025916
dxz : 0.001503
dyz : 0.002034
dx2y2 : 0.003397
dxy : 0.014569
1 C s : 2.849369 s : 2.849369
pz : 0.852968 p : 2.822576
px : 0.960970
py : 1.008637
dz2 : 0.016680 d : 0.281876
dxz : 0.020362
dyz : 0.049313
dx2y2 : 0.067737
dxy : 0.127785
2 C s : 2.890835 s : 2.890835
pz : 1.006951 p : 3.105009
px : 1.046607
py : 1.051451
dz2 : 0.006535 d : 0.079499
dxz : 0.008645
dyz : 0.004010
dx2y2 : 0.031443
dxy : 0.028866
3 C s : 2.878101 s : 2.878101
pz : 0.896383 p : 3.007016
px : 1.046666
py : 1.063966
dz2 : 0.005605 d : 0.086453
dxz : 0.015462
dyz : 0.003496
dx2y2 : 0.035789
dxy : 0.026101
4 C s : 2.851129 s : 2.851129
pz : 0.965244 p : 3.069559
px : 1.034071
py : 1.070244
dz2 : 0.007212 d : 0.107370
dxz : 0.011237
dyz : 0.014844
dx2y2 : 0.034917
dxy : 0.039161
5 C s : 2.866379 s : 2.866379
pz : 0.996064 p : 3.083135
px : 1.046948
py : 1.040123
dz2 : 0.005804 d : 0.083902
dxz : 0.008041
dyz : 0.008002
dx2y2 : 0.028910
dxy : 0.033145
6 C s : 2.868006 s : 2.868006
pz : 0.957878 p : 3.061497
px : 1.064342
py : 1.039277
dz2 : 0.005661 d : 0.088055
dxz : 0.015166
dyz : 0.004343
dx2y2 : 0.032909
dxy : 0.029975
7 C s : 2.873550 s : 2.873550
pz : 1.003567 p : 3.090949
px : 1.043120
py : 1.044263
dz2 : 0.006058 d : 0.081430
dxz : 0.004832
dyz : 0.011202
dx2y2 : 0.033589
dxy : 0.025747
8 C s : 2.846449 s : 2.846449
pz : 0.963589 p : 2.949522
px : 0.983284
py : 1.002649
dz2 : 0.011170 d : 0.168377
dxz : 0.026031
dyz : 0.021807
dx2y2 : 0.051922
dxy : 0.057448
9 O s : 3.426003 s : 3.426003
pz : 1.762722 p : 4.576849
px : 1.565783
py : 1.248345
dz2 : 0.004014 d : 0.026679
dxz : 0.002815
dyz : 0.001384
dx2y2 : 0.006972
dxy : 0.011494
10 C s : 2.873537 s : 2.873537
pz : 1.038540 p : 3.112003
px : 1.041950
py : 1.031513
dz2 : 0.006215 d : 0.081778
dxz : 0.012247
dyz : 0.003750
dx2y2 : 0.033209
dxy : 0.026356
11 O s : 3.557066 s : 3.557066
pz : 1.411438 p : 4.592417
px : 1.725901
py : 1.455079
dz2 : 0.004232 d : 0.030108
dxz : 0.000187
dyz : 0.006791
dx2y2 : 0.012330
dxy : 0.006567
12 H s : 0.737080 s : 0.737080
pz : 0.042492 p : 0.169792
px : 0.070708
py : 0.056593
13 H s : 0.895685 s : 0.895685
pz : 0.015003 p : 0.070100
px : 0.011502
py : 0.043595
14 H s : 0.891494 s : 0.891494
pz : 0.012006 p : 0.068557
px : 0.012062
py : 0.044489
15 H s : 0.900286 s : 0.900286
pz : 0.014998 p : 0.068252
px : 0.027811
py : 0.025443
16 H s : 0.897611 s : 0.897611
pz : 0.013615 p : 0.065782
px : 0.012264
py : 0.039903
17 H s : 0.892806 s : 0.892806
pz : 0.015038 p : 0.068489
px : 0.040122
py : 0.013330
18 H s : 0.730849 s : 0.730849
pz : 0.046560 p : 0.171980
px : 0.045105
py : 0.080315
19 H s : 0.902080 s : 0.902080
pz : 0.016350 p : 0.068558
px : 0.012570
py : 0.039638
*****************************
* 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 8.1566 8.0000 -0.1566 2.2872 2.2872 0.0000
1 C 5.8838 6.0000 0.1162 4.3622 4.3622 0.0000
2 C 6.0683 6.0000 -0.0683 3.7309 3.7309 -0.0000
3 C 5.9735 6.0000 0.0265 3.8446 3.8446 -0.0000
4 C 5.9353 6.0000 0.0647 3.8708 3.8708 0.0000
5 C 6.0067 6.0000 -0.0067 3.8055 3.8055 -0.0000
6 C 5.9909 6.0000 0.0091 3.8361 3.8361 0.0000
7 C 6.0186 6.0000 -0.0186 3.8252 3.8252 0.0000
8 C 5.8661 6.0000 0.1339 4.0004 4.0004 0.0000
9 O 8.1562 8.0000 -0.1562 2.2952 2.2952 0.0000
10 C 6.0841 6.0000 -0.0841 3.7355 3.7355 0.0000
11 O 8.2021 8.0000 -0.2021 2.3155 2.3155 0.0000
12 H 0.8282 1.0000 0.1718 1.0423 1.0423 0.0000
13 H 0.9803 1.0000 0.0197 1.0016 1.0016 -0.0000
14 H 0.9860 1.0000 0.0140 1.0206 1.0206 -0.0000
15 H 1.0129 1.0000 -0.0129 0.9890 0.9890 -0.0000
16 H 0.9986 1.0000 0.0014 0.9793 0.9793 0.0000
17 H 1.0023 1.0000 -0.0023 0.9945 0.9945 0.0000
18 H 0.8228 1.0000 0.1772 1.0123 1.0123 0.0000
19 H 1.0267 1.0000 -0.0267 0.9991 0.9991 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.2316 B( 0-O , 12-H ) : 0.9441 B( 1-C , 2-C ) : 0.9857
B( 1-C , 11-O ) : 2.0635 B( 2-C , 3-C ) : 1.7091 B( 2-C , 13-H ) : 0.9414
B( 3-C , 4-C ) : 1.0874 B( 3-C , 14-H ) : 0.9519 B( 4-C , 5-C ) : 1.3346
B( 4-C , 10-C ) : 1.3151 B( 5-C , 6-C ) : 1.3832 B( 5-C , 15-H ) : 0.9715
B( 6-C , 7-C ) : 1.3633 B( 6-C , 16-H ) : 0.9711 B( 7-C , 8-C ) : 1.3413
B( 7-C , 17-H ) : 0.9784 B( 8-C , 9-O ) : 1.2177 B( 8-C , 10-C ) : 1.2857
B( 9-O , 18-H ) : 0.9593 B( 10-C , 19-H ) : 0.9698
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.003 sec
Sum of individual times .... 1.728 sec ( 86.3%)
SCF preparation .... 0.503 sec ( 25.1%)
Fock matrix formation .... 1.067 sec ( 53.3%)
Startup .... 0.004 sec ( 0.4% of F)
Split-RI-J .... 0.475 sec ( 44.5% of F)
XC integration .... 0.779 sec ( 73.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.190 sec ( 24.3% of XC)
Density eval. .... 0.123 sec ( 15.8% of XC)
XC-Functional eval. .... 0.030 sec ( 3.8% of XC)
XC-Potential eval. .... 0.138 sec ( 17.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.012 sec ( 0.6%)
Total Energy calculation .... 0.006 sec ( 0.3%)
Population analysis .... 0.048 sec ( 2.4%)
Orbital Transformation .... 0.014 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.020 sec ( 1.0%)
SOSCF solution .... 0.058 sec ( 2.9%)
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021043868
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391417709607
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 20
Number of basis functions ... 208
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 ... 0.415528 -0.276903 -0.039475
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 : -572.3703738414849340 Eh
Basis : AO
X Y Z
Electronic contribution: 2.726238191 -2.072981023 0.162592859
Nuclear contribution : -3.114370312 2.183385096 -0.173784975
-----------------------------------------
Total Dipole Moment : -0.388132120 0.110404073 -0.011192115
-----------------------------------------
Magnitude (a.u.) : 0.403684116
Magnitude (Debye) : 1.026083479
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087399 0.012642 0.011044
Rotational constants in MHz : 2620.151014 378.992516 331.100615
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.392903 0.092657 -0.001673
x,y,z [Debye]: -0.998680 0.235515 -0.004251
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 9.8 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.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 ... 62.675 sec (= 1.045 min)
Startup calculation ... 11.656 sec (= 0.194 min) 18.6 %
SCF iterations ... 35.328 sec (= 0.589 min) 56.4 %
Property calculations ... 0.970 sec (= 0.016 min) 1.5 %
SCF Gradient evaluation ... 14.691 sec (= 0.245 min) 23.4 %
Geometry relaxation ... 0.031 sec (= 0.001 min) 0.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 283 msec
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