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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 11:54:22 2026
* Host name: algochem-pc1
* Process ID: 19234
* Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid
***********************************
***************************************
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 .... 63
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 .... 93
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,O 0) 1.3873 0.565231
2. B(O 2,C 1) 1.2653 0.884630
3. B(C 3,C 1) 1.4379 0.524055
4. B(C 4,C 3) 1.3142 0.825496
5. B(C 5,C 4) 1.4557 0.490846
6. B(C 6,C 5) 1.3893 0.626409
7. B(C 7,C 6) 1.3813 0.645029
8. B(C 8,C 7) 1.3777 0.653713
9. B(O 9,C 8) 1.3990 0.541390
10. B(C 10,C 8) 1.3796 0.649222
11. B(O 11,C 10) 1.4015 0.536467
12. B(C 12,C 10) 1.3884 0.628558
13. B(C 12,C 5) 1.3745 0.661333
14. B(H 13,O 0) 1.0284 0.404442
15. B(H 14,C 3) 1.0805 0.372955
16. B(H 15,C 4) 1.0819 0.370986
17. B(H 16,C 6) 1.0935 0.355543
18. B(H 17,C 7) 1.0741 0.381797
19. B(H 18,O 9) 1.0064 0.438405
20. B(H 19,O 11) 1.0145 0.425650
21. B(H 20,C 12) 1.0773 0.377324
22. A(C 1,O 0,H 13) 119.4371 0.349075
23. A(O 0,C 1,O 2) 116.1976 0.449225
24. A(O 2,C 1,C 3) 121.4836 0.446049
25. A(O 0,C 1,C 3) 122.3188 0.411624
26. A(C 4,C 3,H 14) 119.8750 0.372819
27. A(C 1,C 3,C 4) 120.7649 0.443418
28. A(C 1,C 3,H 14) 119.3601 0.345080
29. A(C 3,C 4,C 5) 124.4469 0.438205
30. A(C 3,C 4,H 15) 116.8789 0.372479
31. A(C 5,C 4,H 15) 118.6741 0.341012
32. A(C 6,C 5,C 12) 116.2691 0.439960
33. A(C 4,C 5,C 6) 120.4114 0.417059
34. A(C 4,C 5,C 12) 123.3195 0.421112
35. A(C 5,C 6,C 7) 122.3856 0.437982
36. A(C 7,C 6,H 16) 119.4961 0.354517
37. A(C 5,C 6,H 16) 118.1183 0.352763
38. A(C 8,C 7,H 17) 119.8404 0.359651
39. A(C 6,C 7,H 17) 120.5783 0.358833
40. A(C 6,C 7,C 8) 119.5813 0.441369
41. A(O 9,C 8,C 10) 120.8667 0.424362
42. A(C 7,C 8,C 10) 119.7975 0.441886
43. A(C 7,C 8,O 9) 119.3358 0.424886
44. A(C 8,O 9,H 18) 120.9549 0.351294
45. A(C 8,C 10,C 12) 119.0458 0.438765
46. A(C 8,C 10,O 11) 119.6604 0.423669
47. A(O 11,C 10,C 12) 121.2939 0.421228
48. A(C 10,O 11,H 19) 117.4152 0.349009
49. A(C 10,C 12,H 20) 115.9532 0.356543
50. A(C 5,C 12,H 20) 121.1260 0.359639
51. A(C 5,C 12,C 10) 122.9208 0.440232
52. D(O 2,C 1,O 0,H 13) -15.7695 0.023170
53. D(C 3,C 1,O 0,H 13) 164.2303 0.023170
54. D(H 14,C 3,C 1,O 0) -179.9994 0.018736
55. D(C 4,C 3,C 1,O 0) -0.0001 0.018736
56. D(C 4,C 3,C 1,O 2) 179.9997 0.018736
57. D(H 14,C 3,C 1,O 2) 0.0004 0.018736
58. D(C 5,C 4,C 3,C 1) 179.9999 0.049583
59. D(H 15,C 4,C 3,H 14) -179.9990 0.049583
60. D(C 5,C 4,C 3,H 14) -0.0008 0.049583
61. D(H 15,C 4,C 3,C 1) 0.0017 0.049583
62. D(C 12,C 5,C 4,H 15) 179.9995 0.016406
63. D(C 6,C 5,C 4,H 15) -0.0010 0.016406
64. D(C 12,C 5,C 4,C 3) 0.0013 0.016406
65. D(C 6,C 5,C 4,C 3) -179.9992 0.016406
66. D(C 7,C 6,C 5,C 4) -179.9994 0.027187
67. D(H 16,C 6,C 5,C 12) -179.9990 0.027187
68. D(H 16,C 6,C 5,C 4) 0.0015 0.027187
69. D(C 7,C 6,C 5,C 12) 0.0001 0.027187
70. D(H 17,C 7,C 6,H 16) -0.0013 0.028938
71. D(C 8,C 7,C 6,H 16) 179.9989 0.028938
72. D(C 8,C 7,C 6,C 5) -0.0002 0.028938
73. D(H 17,C 7,C 6,C 5) 179.9996 0.028938
74. D(C 10,C 8,C 7,H 17) -179.9997 0.029778
75. D(C 10,C 8,C 7,C 6) 0.0001 0.029778
76. D(O 9,C 8,C 7,H 17) 0.0001 0.029778
77. D(O 9,C 8,C 7,C 6) 179.9998 0.029778
78. D(H 18,O 9,C 8,C 10) -7.5995 0.021169
79. D(H 18,O 9,C 8,C 7) 172.4007 0.021169
80. D(C 12,C 10,C 8,C 7) 0.0001 0.029342
81. D(O 11,C 10,C 8,O 9) 0.0005 0.029342
82. D(O 11,C 10,C 8,C 7) -179.9997 0.029342
83. D(C 12,C 10,C 8,O 9) -179.9996 0.029342
84. D(H 19,O 11,C 10,C 12) -76.7601 0.020770
85. D(H 19,O 11,C 10,C 8) 103.2397 0.020770
86. D(H 20,C 12,C 10,O 11) -0.0007 0.027385
87. D(H 20,C 12,C 10,C 8) 179.9995 0.027385
88. D(C 5,C 12,C 10,O 11) 179.9997 0.027385
89. D(C 5,C 12,C 10,C 8) -0.0002 0.027385
90. D(H 20,C 12,C 5,C 6) -179.9996 0.030528
91. D(H 20,C 12,C 5,C 4) -0.0001 0.030528
92. D(C 10,C 12,C 5,C 6) 0.0001 0.030528
93. D(C 10,C 12,C 5,C 4) 179.9995 0.030528
-----------------------------------------------------------------
Number of atoms .... 21
Number of degrees of freedom .... 93
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.353831 0.622959 -0.389446
C -3.701553 -0.584428 -0.186280
O -4.440474 -1.602500 -0.049855
C -2.268178 -0.684209 -0.132158
C -1.514175 0.382533 -0.275659
C -0.059087 0.373896 -0.234952
C 0.656005 1.553966 -0.396902
C 2.036427 1.592808 -0.365523
C 2.745243 0.428184 -0.167419
O 4.143174 0.473443 -0.136556
C 2.071898 -0.764528 -0.002395
O 2.795834 -1.947555 0.198951
C 0.684035 -0.765839 -0.039745
H -5.345309 0.622099 -0.662494
H -1.810036 -1.649434 0.028537
H -2.023491 1.323811 -0.434042
H 0.094811 2.479161 -0.554209
H 2.559965 2.521793 -0.494088
H 4.681883 -0.337630 0.118147
H 2.837161 -2.314830 1.143707
H 0.209696 -1.723700 0.094573
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.227548 1.177222 -0.735946
1 C 6.0000 0 12.011 -6.994921 -1.104409 -0.352018
2 O 8.0000 0 15.999 -8.391280 -3.028286 -0.094212
3 C 6.0000 0 12.011 -4.286235 -1.292968 -0.249742
4 C 6.0000 0 12.011 -2.861376 0.722883 -0.520920
5 C 6.0000 0 12.011 -0.111658 0.706561 -0.443995
6 C 6.0000 0 12.011 1.239670 2.936570 -0.750036
7 C 6.0000 0 12.011 3.848289 3.009971 -0.690738
8 C 6.0000 0 12.011 5.187757 0.809150 -0.316376
9 O 8.0000 0 15.999 7.829464 0.894678 -0.258053
10 C 6.0000 0 12.011 3.915320 -1.444749 -0.004526
11 O 8.0000 0 15.999 5.283361 -3.680346 0.375963
12 C 6.0000 0 12.011 1.292639 -1.447226 -0.075107
13 H 1.0000 0 1.008 -10.101170 1.175597 -1.251932
14 H 1.0000 0 1.008 -3.420472 -3.116979 0.053927
15 H 1.0000 0 1.008 -3.823844 2.501640 -0.820221
16 H 1.0000 0 1.008 0.179167 4.684935 -1.047303
17 H 1.0000 0 1.008 4.837633 4.765498 -0.933691
18 H 1.0000 0 1.008 8.847477 -0.638028 0.223265
19 H 1.0000 0 1.008 5.361457 -4.374395 2.161293
20 H 1.0000 0 1.008 0.396268 -3.257321 0.178717
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.387273001471 0.00000000 0.00000000
O 2 1 0 1.265340516245 116.19761985 0.00000000
C 2 1 3 1.437862764477 122.31876019 179.99982114
C 4 2 1 1.314173335437 120.76489114 0.00000000
C 5 4 2 1.455682913743 124.44693927 179.99991638
C 6 5 4 1.389298231433 120.41135340 180.00081003
C 7 6 5 1.381324813608 122.38560636 180.00061674
C 8 7 6 1.377684426147 119.58127381 0.00000000
O 9 8 7 1.399003925159 119.33584582 179.99982279
C 9 8 7 1.379560917301 119.79745423 0.00000000
O 11 9 8 1.401490787177 119.66037131 180.00025944
C 6 5 4 1.374529719562 123.31951793 0.00000000
H 1 2 3 1.028389310713 119.43706288 344.23048861
H 4 2 1 1.080451885006 119.36013766 180.00055663
H 5 4 2 1.081892894805 116.87893499 0.00000000
H 7 6 5 1.093466956936 118.11825330 0.00000000
H 8 7 6 1.074073613350 120.57829853 179.99955382
H 10 9 8 1.006439474692 120.95492835 172.40074130
H 12 11 9 1.014476587256 117.41518537 103.23970708
H 13 6 5 1.077281999927 121.12602700 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.621566045762 0.00000000 0.00000000
O 2 1 0 2.391147041857 116.19761985 0.00000000
C 2 1 3 2.717166843025 122.31876019 179.99982114
C 4 2 1 2.483427696478 120.76489114 0.00000000
C 5 4 2 2.750842044802 124.44693927 179.99991638
C 6 5 4 2.625393175750 120.41135340 180.00081003
C 7 6 5 2.610325599709 122.38560636 180.00061674
C 8 7 6 2.603446264386 119.58127381 0.00000000
O 9 8 7 2.643734278832 119.33584582 179.99982279
C 9 8 7 2.606992318761 119.79745423 0.00000000
O 11 9 8 2.648433766978 119.66037131 180.00025944
C 6 5 4 2.597484732907 123.31951793 0.00000000
H 1 2 3 1.943374156299 119.43706288 344.23048861
H 4 2 1 2.041758163541 119.36013766 180.00055663
H 5 4 2 2.044481277416 116.87893499 0.00000000
H 7 6 5 2.066353085101 118.11825330 0.00000000
H 8 7 6 2.029704976902 120.57829853 179.99955382
H 10 9 8 1.901894977536 120.95492835 172.40074130
H 12 11 9 1.917082919188 117.41518537 103.23970708
H 13 6 5 2.035767948864 121.12602700 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
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 12C basis set group => 2
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
Atom 20H 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 2O basis set group => 1
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 12C basis set group => 2
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
Atom 20H 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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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4243
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10845
la=0 lb=0: 1257 shell pairs
la=1 lb=0: 1544 shell pairs
la=1 lb=1: 497 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.81
MB left = 4087.19
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 719.720722886514 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.801e-04
Time for diagonalization ... 0.003 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 ... 104007
Total number of batches ... 1636
Average number of points per batch ... 63
Average number of grid points per atom ... 4953
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 725
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 222
Nuclear Repulsion ENuc .... 719.7207228865 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 = 93.993803940
EX = -80.984565718
EC = -3.153314158
EX+EC = -84.137879876
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.8 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 -647.1019855260149143 0.00e+00 1.38e-02 2.29e-01 2.58e-01 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization
Will do a full diagonalization
2 -647.2628569771097773 -1.61e-01 7.94e-03 9.78e-02 8.79e-02 0.700 0.1
***Turning on AO-DIIS***
3 -647.3150812903925271 -5.22e-02 3.03e-03 2.32e-02 2.90e-02 0.700 0.1
4 -647.3478078448692941 -3.27e-02 4.59e-03 3.54e-02 1.16e-02 0.000 0.1
5 -647.4220813431031729 -7.43e-02 1.29e-03 1.21e-02 7.75e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -647.4226777700000639 -5.96e-04 5.30e-04 3.80e-03 2.67e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -647.4227384347946099 -6.07e-05 4.51e-04 5.25e-03 8.14e-04 0.1
8 -647.4226780042272367 6.04e-05 3.09e-04 4.40e-03 2.54e-03 0.1
9 -647.4227517136698680 -7.37e-05 1.55e-04 2.13e-03 1.42e-04 0.1
10 -647.4227478214622806 3.89e-06 8.75e-05 1.05e-03 4.40e-04 0.1
11 -647.4227530876796664 -5.27e-06 5.66e-05 3.71e-04 1.03e-04 0.1
12 -647.4227526201557339 4.68e-07 3.24e-05 3.02e-04 1.20e-04 0.1
13 -647.4227532988049916 -6.79e-07 2.09e-05 1.41e-04 2.69e-05 0.1
14 -647.4227532637464719 3.51e-08 1.17e-05 8.13e-05 3.09e-05 0.1
15 -647.4227533306375335 -6.69e-08 4.87e-06 4.89e-05 6.21e-06 0.1
16 -647.4227533243072230 6.33e-09 3.15e-06 3.40e-05 1.18e-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 : -647.42275333121097 Eh -17617.26876 eV
Components:
Nuclear Repulsion : 719.72072288651361 Eh 19584.59653 eV
Electronic Energy : -1367.14347621772458 Eh -37201.86529 eV
One Electron Energy: -2311.43423899662776 Eh -62897.32328 eV
Two Electron Energy: 944.29076277890306 Eh 25695.45799 eV
Virial components:
Potential Energy : -1289.26204760811470 Eh -35082.60388 eV
Kinetic Energy : 641.83929427690373 Eh 17465.33512 eV
Virial Ratio : 2.00869915429624
DFT components:
N(Alpha) : 46.999994047133 electrons
N(Beta) : 46.999994047133 electrons
N(Total) : 93.999988094265 electrons
E(X) : -82.147781938559 Eh
E(C) : -3.180911735230 Eh
E(XC) : -85.328693673790 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.3303e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3952e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1476e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6718e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1778e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4124e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.794377 -511.4210
1 2.0000 -18.792895 -511.3807
2 2.0000 -18.785722 -511.1855
3 2.0000 -18.720086 -509.3994
4 2.0000 -10.006527 -272.2915
5 2.0000 -9.968634 -271.2603
6 2.0000 -9.961819 -271.0749
7 2.0000 -9.914610 -269.7902
8 2.0000 -9.911322 -269.7008
9 2.0000 -9.909932 -269.6630
10 2.0000 -9.907766 -269.6040
11 2.0000 -9.906281 -269.5636
12 2.0000 -9.904211 -269.5073
13 2.0000 -0.958952 -26.0944
14 2.0000 -0.957316 -26.0499
15 2.0000 -0.932119 -25.3642
16 2.0000 -0.866814 -23.5872
17 2.0000 -0.796107 -21.6632
18 2.0000 -0.738801 -20.1038
19 2.0000 -0.682878 -18.5820
20 2.0000 -0.678597 -18.4656
21 2.0000 -0.596321 -16.2267
22 2.0000 -0.578094 -15.7307
23 2.0000 -0.550626 -14.9833
24 2.0000 -0.526640 -14.3306
25 2.0000 -0.516248 -14.0478
26 2.0000 -0.484823 -13.1927
27 2.0000 -0.459066 -12.4918
28 2.0000 -0.435621 -11.8538
29 2.0000 -0.426178 -11.5969
30 2.0000 -0.398590 -10.8462
31 2.0000 -0.390312 -10.6209
32 2.0000 -0.381841 -10.3904
33 2.0000 -0.372465 -10.1353
34 2.0000 -0.360909 -9.8208
35 2.0000 -0.346750 -9.4355
36 2.0000 -0.342137 -9.3100
37 2.0000 -0.329655 -8.9704
38 2.0000 -0.324604 -8.8329
39 2.0000 -0.306020 -8.3272
40 2.0000 -0.300581 -8.1792
41 2.0000 -0.269318 -7.3285
42 2.0000 -0.264981 -7.2105
43 2.0000 -0.247648 -6.7389
44 2.0000 -0.233015 -6.3407
45 2.0000 -0.202347 -5.5062
46 2.0000 -0.198353 -5.3975
47 0.0000 -0.092512 -2.5174
48 0.0000 -0.049370 -1.3434
49 0.0000 -0.012771 -0.3475
50 0.0000 -0.007294 -0.1985
51 0.0000 0.014870 0.4046
52 0.0000 0.031641 0.8610
53 0.0000 0.051066 1.3896
54 0.0000 0.053777 1.4633
55 0.0000 0.053997 1.4693
56 0.0000 0.097800 2.6613
57 0.0000 0.125848 3.4245
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.229711
1 C : 0.157838
2 O : -0.244155
3 C : -0.032470
4 C : 0.034200
5 C : 0.139320
6 C : -0.026555
7 C : -0.028358
8 C : 0.136481
9 O : -0.218653
10 C : 0.126067
11 O : -0.280243
12 C : -0.082092
13 H : 0.214258
14 H : 0.010931
15 H : -0.003704
16 H : -0.015816
17 H : -0.020812
18 H : 0.192438
19 H : 0.213312
20 H : -0.042276
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.701014 s : 3.701014
pz : 1.741731 p : 4.519203
px : 1.254540
py : 1.522932
dz2 : 0.001366 d : 0.009494
dxz : 0.000597
dyz : 0.001989
dx2y2 : 0.003605
dxy : 0.001937
1 C s : 3.028474 s : 3.028474
pz : 0.884472 p : 2.699096
px : 0.980414
py : 0.834210
dz2 : 0.007369 d : 0.114592
dxz : 0.012006
dyz : 0.020915
dx2y2 : 0.040019
dxy : 0.034282
2 O s : 3.768082 s : 3.768082
pz : 1.383791 p : 4.461205
px : 1.609691
py : 1.467723
dz2 : 0.001764 d : 0.014868
dxz : 0.001652
dyz : 0.003047
dx2y2 : 0.003372
dxy : 0.005033
3 C s : 3.215497 s : 3.215497
pz : 1.027925 p : 2.785749
px : 0.880771
py : 0.877053
dz2 : 0.002355 d : 0.031224
dxz : 0.003986
dyz : 0.003851
dx2y2 : 0.012129
dxy : 0.008904
4 C s : 3.241507 s : 3.241507
pz : 0.919093 p : 2.689580
px : 0.898572
py : 0.871914
dz2 : 0.002239 d : 0.034714
dxz : 0.006543
dyz : 0.003988
dx2y2 : 0.011032
dxy : 0.010912
5 C s : 2.992076 s : 2.992076
pz : 1.009415 p : 2.826473
px : 0.882498
py : 0.934560
dz2 : 0.003100 d : 0.042131
dxz : 0.006217
dyz : 0.006708
dx2y2 : 0.012997
dxy : 0.013109
6 C s : 3.245973 s : 3.245973
pz : 0.978288 p : 2.746740
px : 0.884615
py : 0.883836
dz2 : 0.002352 d : 0.033842
dxz : 0.006442
dyz : 0.003459
dx2y2 : 0.009986
dxy : 0.011604
7 C s : 3.282850 s : 3.282850
pz : 1.024653 p : 2.714016
px : 0.847658
py : 0.841705
dz2 : 0.002470 d : 0.031492
dxz : 0.005603
dyz : 0.003545
dx2y2 : 0.008023
dxy : 0.011850
8 C s : 2.995081 s : 2.995081
pz : 0.996089 p : 2.799277
px : 0.780302
py : 1.022887
dz2 : 0.005225 d : 0.069160
dxz : 0.015630
dyz : 0.007037
dx2y2 : 0.021761
dxy : 0.019507
9 O s : 3.690338 s : 3.690338
pz : 1.769110 p : 4.517856
px : 1.252657
py : 1.496089
dz2 : 0.001542 d : 0.010459
dxz : 0.001929
dyz : 0.001049
dx2y2 : 0.003377
dxy : 0.002562
10 C s : 2.963653 s : 2.963653
pz : 1.073947 p : 2.842155
px : 0.895467
py : 0.872741
dz2 : 0.005250 d : 0.068124
dxz : 0.008649
dyz : 0.010234
dx2y2 : 0.021474
dxy : 0.022516
11 O s : 3.717817 s : 3.717817
pz : 1.370154 p : 4.551296
px : 1.734108
py : 1.447034
dz2 : 0.003760 d : 0.011130
dxz : 0.000938
dyz : 0.001805
dx2y2 : 0.001833
dxy : 0.002794
12 C s : 3.371211 s : 3.371211
pz : 0.986539 p : 2.678518
px : 0.910387
py : 0.781592
dz2 : 0.002534 d : 0.032363
dxz : 0.006414
dyz : 0.003451
dx2y2 : 0.010886
dxy : 0.009079
13 H s : 0.727102 s : 0.727102
pz : 0.015438 p : 0.058640
px : 0.032680
py : 0.010522
14 H s : 0.964839 s : 0.964839
pz : 0.005292 p : 0.024230
px : 0.005689
py : 0.013250
15 H s : 0.979663 s : 0.979663
pz : 0.004646 p : 0.024040
px : 0.006936
py : 0.012458
16 H s : 0.992872 s : 0.992872
pz : 0.005198 p : 0.022944
px : 0.006383
py : 0.011363
17 H s : 0.996943 s : 0.996943
pz : 0.005458 p : 0.023868
px : 0.006458
py : 0.011952
18 H s : 0.743858 s : 0.743858
pz : 0.017128 p : 0.063704
px : 0.018220
py : 0.028356
19 H s : 0.723873 s : 0.723873
pz : 0.030784 p : 0.062816
px : 0.015932
py : 0.016100
20 H s : 1.018270 s : 1.018270
pz : 0.005364 p : 0.024006
px : 0.006327
py : 0.012315
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.097622
1 C : 0.074201
2 O : -0.210527
3 C : -0.066593
4 C : 0.024898
5 C : -0.053872
6 C : -0.007950
7 C : -0.043000
8 C : 0.042887
9 O : -0.075528
10 C : 0.001076
11 O : -0.111011
12 C : -0.022490
13 H : 0.133746
14 H : 0.040506
15 H : 0.034889
16 H : 0.032970
17 H : 0.037893
18 H : 0.112878
19 H : 0.123212
20 H : 0.029437
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.455713 s : 3.455713
pz : 1.718760 p : 4.621726
px : 1.336435
py : 1.566531
dz2 : 0.002813 d : 0.020183
dxz : 0.001465
dyz : 0.002759
dx2y2 : 0.008578
dxy : 0.004569
1 C s : 2.864546 s : 2.864546
pz : 0.867838 p : 2.807631
px : 1.022375
py : 0.917418
dz2 : 0.016434 d : 0.253622
dxz : 0.022629
dyz : 0.040637
dx2y2 : 0.091922
dxy : 0.082000
2 O s : 3.589955 s : 3.589955
pz : 1.386198 p : 4.594432
px : 1.653572
py : 1.554662
dz2 : 0.003825 d : 0.026140
dxz : 0.002152
dyz : 0.004057
dx2y2 : 0.005387
dxy : 0.010718
3 C s : 2.860647 s : 2.860647
pz : 1.009035 p : 3.114634
px : 1.028378
py : 1.077220
dz2 : 0.007208 d : 0.091313
dxz : 0.009037
dyz : 0.007769
dx2y2 : 0.038009
dxy : 0.029290
4 C s : 2.859000 s : 2.859000
pz : 0.905704 p : 3.020993
px : 1.034373
py : 1.080916
dz2 : 0.006240 d : 0.095109
dxz : 0.013684
dyz : 0.008616
dx2y2 : 0.034009
dxy : 0.032560
5 C s : 2.831753 s : 2.831753
pz : 0.995692 p : 3.106668
px : 1.035891
py : 1.075084
dz2 : 0.008157 d : 0.115451
dxz : 0.012471
dyz : 0.015096
dx2y2 : 0.039665
dxy : 0.040062
6 C s : 2.855703 s : 2.855703
pz : 0.966995 p : 3.059872
px : 1.052613
py : 1.040265
dz2 : 0.006047 d : 0.092374
dxz : 0.014023
dyz : 0.007058
dx2y2 : 0.030402
dxy : 0.034845
7 C s : 2.851189 s : 2.851189
pz : 1.008468 p : 3.102856
px : 1.058480
py : 1.035909
dz2 : 0.006591 d : 0.088954
dxz : 0.012431
dyz : 0.007211
dx2y2 : 0.027242
dxy : 0.035480
8 C s : 2.845619 s : 2.845619
pz : 0.981693 p : 2.946981
px : 0.865189
py : 1.100099
dz2 : 0.011887 d : 0.164513
dxz : 0.030451
dyz : 0.015299
dx2y2 : 0.055484
dxy : 0.051391
9 O s : 3.437063 s : 3.437063
pz : 1.750803 p : 4.617361
px : 1.304084
py : 1.562474
dz2 : 0.002686 d : 0.021104
dxz : 0.003399
dyz : 0.001337
dx2y2 : 0.007516
dxy : 0.006166
10 C s : 2.840545 s : 2.840545
pz : 1.032876 p : 2.994056
px : 1.040488
py : 0.920691
dz2 : 0.012204 d : 0.164323
dxz : 0.017471
dyz : 0.018278
dx2y2 : 0.058068
dxy : 0.058302
11 O s : 3.449959 s : 3.449959
pz : 1.435569 p : 4.639294
px : 1.728814
py : 1.474910
dz2 : 0.008131 d : 0.021758
dxz : 0.001123
dyz : 0.003945
dx2y2 : 0.003303
dxy : 0.005256
12 C s : 2.854360 s : 2.854360
pz : 0.984303 p : 3.076722
px : 1.045213
py : 1.047205
dz2 : 0.006817 d : 0.091409
dxz : 0.014273
dyz : 0.007131
dx2y2 : 0.034089
dxy : 0.029098
13 H s : 0.717231 s : 0.717231
pz : 0.039064 p : 0.149023
px : 0.083545
py : 0.026415
14 H s : 0.887658 s : 0.887658
pz : 0.016415 p : 0.071836
px : 0.017537
py : 0.037884
15 H s : 0.893335 s : 0.893335
pz : 0.013957 p : 0.071776
px : 0.021221
py : 0.036597
16 H s : 0.899218 s : 0.899218
pz : 0.015084 p : 0.067812
px : 0.018928
py : 0.033800
17 H s : 0.889732 s : 0.889732
pz : 0.016752 p : 0.072375
px : 0.019513
py : 0.036109
18 H s : 0.726165 s : 0.726165
pz : 0.044011 p : 0.160957
px : 0.041451
py : 0.075495
19 H s : 0.719558 s : 0.719558
pz : 0.082259 p : 0.157229
px : 0.038179
py : 0.036791
20 H s : 0.897488 s : 0.897488
pz : 0.016235 p : 0.073075
px : 0.019347
py : 0.037492
*****************************
* 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 8.2297 8.0000 -0.2297 2.2084 2.2084 0.0000
1 C 5.8422 6.0000 0.1578 4.3182 4.3182 0.0000
2 O 8.2442 8.0000 -0.2442 2.2384 2.2384 0.0000
3 C 6.0325 6.0000 -0.0325 3.7381 3.7381 0.0000
4 C 5.9658 6.0000 0.0342 3.7705 3.7705 0.0000
5 C 5.8607 6.0000 0.1393 3.6900 3.6900 -0.0000
6 C 6.0266 6.0000 -0.0266 3.7715 3.7715 0.0000
7 C 6.0284 6.0000 -0.0284 3.7895 3.7895 0.0000
8 C 5.8635 6.0000 0.1365 3.9931 3.9931 0.0000
9 O 8.2187 8.0000 -0.2187 2.2591 2.2591 -0.0000
10 C 5.8739 6.0000 0.1261 3.8739 3.8739 0.0000
11 O 8.2802 8.0000 -0.2802 2.1523 2.1523 0.0000
12 C 6.0821 6.0000 -0.0821 3.7554 3.7554 0.0000
13 H 0.7857 1.0000 0.2143 1.0032 1.0032 0.0000
14 H 0.9891 1.0000 0.0109 1.0139 1.0139 0.0000
15 H 1.0037 1.0000 -0.0037 1.0213 1.0213 0.0000
16 H 1.0158 1.0000 -0.0158 0.9871 0.9871 -0.0000
17 H 1.0208 1.0000 -0.0208 0.9971 0.9971 0.0000
18 H 0.8076 1.0000 0.1924 1.0167 1.0167 0.0000
19 H 0.7867 1.0000 0.2133 0.9781 0.9781 -0.0000
20 H 1.0423 1.0000 -0.0423 1.0150 1.0150 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1981 B( 0-O , 13-H ) : 0.9049 B( 1-C , 2-O ) : 1.9891
B( 1-C , 3-C ) : 1.0562 B( 3-C , 4-C ) : 1.6548 B( 3-C , 14-H ) : 0.9630
B( 4-C , 5-C ) : 1.0651 B( 4-C , 15-H ) : 0.9764 B( 5-C , 6-C ) : 1.3104
B( 5-C , 12-C ) : 1.2677 B( 6-C , 7-C ) : 1.3573 B( 6-C , 16-H ) : 0.9895
B( 7-C , 8-C ) : 1.3267 B( 7-C , 17-H ) : 0.9988 B( 8-C , 9-O ) : 1.2373
B( 8-C , 10-C ) : 1.2788 B( 9-O , 18-H ) : 0.9194 B( 10-C , 11-O ) : 1.1233
B( 10-C , 12-C ) : 1.3561 B( 11-O , 19-H ) : 0.9341 B( 12-C , 20-H ) : 0.9857
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.098 sec
Sum of individual times .... 2.002 sec ( 95.4%)
SCF preparation .... 0.384 sec ( 18.3%)
Fock matrix formation .... 1.424 sec ( 67.9%)
Startup .... 0.002 sec ( 0.1% of F)
Split-RI-J .... 0.547 sec ( 38.4% of F)
XC integration .... 0.902 sec ( 63.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.278 sec ( 30.8% of XC)
Density eval. .... 0.158 sec ( 17.6% of XC)
XC-Functional eval. .... 0.053 sec ( 5.8% of XC)
XC-Potential eval. .... 0.197 sec ( 21.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.019 sec ( 0.9%)
Total Energy calculation .... 0.012 sec ( 0.6%)
Population analysis .... 0.008 sec ( 0.4%)
Orbital Transformation .... 0.016 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.066 sec ( 3.1%)
SOSCF solution .... 0.073 sec ( 3.5%)
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.022881615
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.445634946130
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000254498 0.000124427 -0.000025357
2 C : -0.000288585 -0.000063118 0.000001206
3 O : -0.000204567 -0.000176987 0.000022665
4 C : -0.000275228 -0.000151002 0.000017418
5 C : -0.000205450 0.000091403 -0.000018523
6 C : -0.000069792 0.000109376 -0.000022007
7 C : -0.000000172 0.000370192 -0.000058225
8 C : 0.000178895 0.000343519 -0.000051357
9 C : 0.000283775 0.000059598 -0.000008961
10 O : 0.000416054 0.000072500 -0.000003317
11 C : 0.000250357 -0.000204423 0.000034063
12 O : 0.000167773 -0.000386485 0.000079359
13 C : 0.000028175 -0.000211069 0.000024491
14 H : -0.000055928 0.000014151 -0.000008414
15 H : -0.000074446 -0.000089119 0.000011287
16 H : -0.000075727 0.000063080 -0.000010888
17 H : -0.000012841 0.000139623 -0.000021755
18 H : 0.000058218 0.000114004 -0.000016316
19 H : 0.000079554 0.000003270 0.000002360
20 H : 0.000045023 -0.000085484 0.000035947
21 H : 0.000009409 -0.000137457 0.000016324
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 ... 0.0011831199
RMS gradient ... 0.0001490591
MAX gradient ... 0.0004160545
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.008774381 -0.019377098 0.010983339
2 C : 0.099307630 0.053636216 -0.001936894
3 O : -0.033854551 -0.028866319 0.005337063
4 C : 0.021790566 0.005941240 -0.002030678
5 C : -0.036612175 -0.026797947 0.003300929
6 C : 0.017272523 -0.013364884 0.003375997
7 C : 0.004657011 -0.021059617 0.003556260
8 C : 0.005910290 -0.008782373 0.003475942
9 C : -0.071285229 0.012139044 -0.005177212
10 O : 0.005149435 -0.006318132 -0.001506610
11 C : 0.006602491 0.039100671 -0.019614840
12 O : -0.006715902 0.003363577 -0.013623224
13 C : -0.013286065 0.025037399 -0.004634270
14 H : -0.041899543 0.021326292 -0.016343405
15 H : 0.005108693 0.014937987 -0.002452778
16 H : 0.002603527 -0.014700131 0.002450944
17 H : 0.001293275 -0.005620408 0.000816082
18 H : -0.010277968 -0.014349014 0.001666435
19 H : 0.035057215 -0.010315796 0.007253983
20 H : 0.010674713 -0.020777452 0.027321604
21 H : 0.007278444 0.014846746 -0.002218668
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000078930 0.0000361504 -0.0000213445
Norm of the Cartesian gradient ... 0.1833426374
RMS gradient ... 0.0230990011
MAX gradient ... 0.0993076298
-------
TIMINGS
-------
Total SCF gradient time .... 0.640 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.040 sec ( 6.3%)
RI-J Coulomb gradient .... 0.155 sec ( 24.1%)
XC gradient .... 0.413 sec ( 64.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.445634946 Eh
Current gradient norm .... 0.183342637 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 .... 0.952102903
Lowest eigenvalues of augmented Hessian:
-0.047944208 0.016406022 0.018743125 0.020117169 0.020838062
Length of the computed step .... 0.321160453
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015406
iter: 5 x= -0.033791 g= 2.868812 f(x)= 0.059793
iter: 10 x= -0.071613 g= 0.458281 f(x)= 0.000000
The output lambda is .... -0.071613 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0311085508
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0590777166 RMS(Int)= 1.7228783477
Iter 5: RMS(Cart)= 0.0000001284 RMS(Int)= 0.0000001007
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0167410440 0.0001000000 NO
MAX gradient 0.0632523775 0.0003000000 NO
RMS step 0.0311085508 0.0020000000 NO
MAX step 0.1048001724 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0497 Max(Angles) 6.00
Max(Dihed) 2.28 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) 1.3873 0.026307 -0.0219 1.3654
2. B(O 2,C 1) 1.2653 0.043571 -0.0241 1.2412
3. B(C 3,C 1) 1.4379 -0.012805 0.0114 1.4492
4. B(C 4,C 3) 1.3142 -0.063252 0.0373 1.3515
5. B(C 5,C 4) 1.4557 -0.007611 0.0072 1.4628
6. B(C 6,C 5) 1.3893 -0.029258 0.0222 1.4115
7. B(C 7,C 6) 1.3813 -0.015995 0.0118 1.3931
8. B(C 8,C 7) 1.3777 -0.025344 0.0184 1.3961
9. B(O 9,C 8) 1.3990 0.039764 -0.0343 1.3647
10. B(C 10,C 8) 1.3796 -0.033129 0.0243 1.4038
11. B(O 11,C 10) 1.4015 0.018712 -0.0163 1.3852
12. B(C 12,C 10) 1.3884 -0.008917 0.0068 1.3952
13. B(C 12,C 5) 1.3745 -0.038118 0.0276 1.4022
14. B(H 13,O 0) 1.0284 0.044717 -0.0497 0.9787
15. B(H 14,C 3) 1.0805 -0.011543 0.0137 1.0942
16. B(H 15,C 4) 1.0819 -0.014374 0.0172 1.0991
17. B(H 16,C 6) 1.0935 -0.005537 0.0069 1.1003
18. B(H 17,C 7) 1.0741 -0.017620 0.0206 1.0946
19. B(H 18,O 9) 1.0064 0.028914 -0.0300 0.9764
20. B(H 19,O 11) 1.0145 0.033401 -0.0355 0.9789
21. B(H 20,C 12) 1.0773 -0.016682 0.0197 1.0969
22. A(C 1,O 0,H 13) 119.44 0.041679 -5.68 113.76
23. A(O 0,C 1,O 2) 116.20 -0.032519 3.69 119.89
24. A(O 2,C 1,C 3) 121.48 -0.007874 0.98 122.47
25. A(O 0,C 1,C 3) 122.32 0.040394 -4.67 117.65
26. A(C 4,C 3,H 14) 119.87 -0.006000 0.89 120.76
27. A(C 1,C 3,C 4) 120.76 -0.010546 1.27 122.03
28. A(C 1,C 3,H 14) 119.36 0.016545 -2.16 117.20
29. A(C 3,C 4,C 5) 124.45 -0.011067 1.33 125.78
30. A(C 3,C 4,H 15) 116.88 0.000711 0.01 116.88
31. A(C 5,C 4,H 15) 118.67 0.010356 -1.33 117.34
32. A(C 6,C 5,C 12) 116.27 -0.005356 0.65 116.91
33. A(C 4,C 5,C 6) 120.41 0.004847 -0.58 119.83
34. A(C 4,C 5,C 12) 123.32 0.000509 -0.07 123.25
35. A(C 5,C 6,C 7) 122.39 0.002256 -0.26 122.13
36. A(C 7,C 6,H 16) 119.50 0.000739 -0.12 119.37
37. A(C 5,C 6,H 16) 118.12 -0.002996 0.38 118.50
38. A(C 8,C 7,H 17) 119.84 0.001526 -0.20 119.64
39. A(C 6,C 7,H 17) 120.58 -0.002420 0.32 120.90
40. A(C 6,C 7,C 8) 119.58 0.000894 -0.12 119.46
41. A(O 9,C 8,C 10) 120.87 -0.001366 0.17 121.04
42. A(C 7,C 8,C 10) 119.80 -0.001750 0.18 119.98
43. A(C 7,C 8,O 9) 119.34 0.003116 -0.35 118.99
44. A(C 8,O 9,H 18) 120.95 0.044321 -6.00 114.95
45. A(C 8,C 10,C 12) 119.05 -0.003732 0.43 119.48
46. A(C 8,C 10,O 11) 119.66 0.006349 -0.73 118.93
47. A(O 11,C 10,C 12) 121.29 -0.002617 0.30 121.60
48. A(C 10,O 11,H 19) 117.42 0.025048 -3.41 114.00
49. A(C 10,C 12,H 20) 115.95 -0.003764 0.43 116.38
50. A(C 5,C 12,H 20) 121.13 -0.003924 0.44 121.57
51. A(C 5,C 12,C 10) 122.92 0.007687 -0.87 122.05
52. D(O 2,C 1,O 0,H 13) -15.77 -0.003399 2.05 -13.72
53. D(C 3,C 1,O 0,H 13) 164.23 -0.003761 2.28 166.51
54. D(H 14,C 3,C 1,O 0) -180.00 0.000592 -0.37 -180.37
55. D(C 4,C 3,C 1,O 0) -0.00 0.000603 -0.38 -0.38
56. D(C 4,C 3,C 1,O 2) 180.00 0.000221 -0.14 179.86
57. D(H 14,C 3,C 1,O 2) 0.00 0.000211 -0.14 -0.14
58. D(C 5,C 4,C 3,C 1) 180.00 0.000097 -0.04 179.96
59. D(H 15,C 4,C 3,H 14) -180.00 0.000173 -0.08 -180.08
60. D(C 5,C 4,C 3,H 14) -0.00 0.000108 -0.05 -0.05
61. D(H 15,C 4,C 3,C 1) 0.00 0.000162 -0.08 -0.08
62. D(C 12,C 5,C 4,H 15) 180.00 0.000075 -0.05 179.95
63. D(C 6,C 5,C 4,H 15) -0.00 0.000039 -0.03 -0.03
64. D(C 12,C 5,C 4,C 3) 0.00 0.000141 -0.09 -0.09
65. D(C 6,C 5,C 4,C 3) -180.00 0.000105 -0.07 -180.07
66. D(C 7,C 6,C 5,C 4) -180.00 -0.000144 0.08 -179.91
67. D(H 16,C 6,C 5,C 12) -180.00 -0.000064 0.04 -179.96
68. D(H 16,C 6,C 5,C 4) 0.00 -0.000030 0.02 0.02
69. D(C 7,C 6,C 5,C 12) 0.00 -0.000178 0.10 0.10
70. D(H 17,C 7,C 6,H 16) -0.00 0.000064 -0.04 -0.04
71. D(C 8,C 7,C 6,H 16) 180.00 -0.000010 0.01 180.00
72. D(C 8,C 7,C 6,C 5) -0.00 0.000105 -0.06 -0.06
73. D(H 17,C 7,C 6,C 5) 180.00 0.000179 -0.11 179.89
74. D(C 10,C 8,C 7,H 17) -180.00 0.000017 -0.01 -180.01
75. D(C 10,C 8,C 7,C 6) 0.00 0.000091 -0.05 -0.05
76. D(O 9,C 8,C 7,H 17) 0.00 0.000680 -0.39 -0.39
77. D(O 9,C 8,C 7,C 6) 180.00 0.000753 -0.43 179.57
78. D(H 18,O 9,C 8,C 10) -7.60 -0.002109 1.32 -6.28
79. D(H 18,O 9,C 8,C 7) 172.40 -0.002779 1.70 174.10
80. D(C 12,C 10,C 8,C 7) 0.00 -0.000201 0.12 0.12
81. D(O 11,C 10,C 8,O 9) 0.00 0.000359 -0.21 -0.21
82. D(O 11,C 10,C 8,C 7) -180.00 0.001032 -0.60 -180.60
83. D(C 12,C 10,C 8,O 9) -180.00 -0.000874 0.50 -179.50
84. D(H 19,O 11,C 10,C 12) -76.76 -0.001414 0.90 -75.86
85. D(H 19,O 11,C 10,C 8) 103.24 -0.002675 1.63 104.87
86. D(H 20,C 12,C 10,O 11) -0.00 -0.000926 0.54 0.54
87. D(H 20,C 12,C 10,C 8) 180.00 0.000328 -0.19 179.81
88. D(C 5,C 12,C 10,O 11) 180.00 -0.001129 0.65 180.65
89. D(C 5,C 12,C 10,C 8) -0.00 0.000125 -0.07 -0.07
90. D(H 20,C 12,C 5,C 6) -180.00 -0.000151 0.09 -179.91
91. D(H 20,C 12,C 5,C 4) -0.00 -0.000186 0.11 0.11
92. D(C 10,C 12,C 5,C 6) 0.00 0.000062 -0.03 -0.03
93. D(C 10,C 12,C 5,C 4) 180.00 0.000027 -0.01 179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.350 %)
Internal coordinates : 0.000 s ( 0.370 %)
B/P matrices and projection : 0.001 s (12.657 %)
Hessian update/contruction : 0.000 s ( 3.725 %)
Making the step : 0.001 s (18.852 %)
Converting the step to Cartesian: 0.000 s ( 1.338 %)
Storing new data : 0.000 s ( 0.432 %)
Checking convergence : 0.000 s ( 0.350 %)
Final printing : 0.003 s (61.906 %)
Total time : 0.005 s
Time for energy+gradient : 5.587 s
Time for complete geometry iter : 6.214 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.300267 0.634811 -0.393212
C -3.760602 -0.603516 -0.194061
O -4.504310 -1.589083 -0.066759
C -2.316200 -0.706092 -0.135132
C -1.514509 0.372551 -0.277714
C -0.052414 0.363441 -0.231789
C 0.662899 1.568885 -0.398053
C 2.054806 1.614966 -0.364654
C 2.775954 0.437327 -0.159506
O 4.139352 0.492090 -0.137374
C 2.097609 -0.779698 0.012065
O 2.835129 -1.936806 0.201706
C 0.703124 -0.799858 -0.026921
H -5.249523 0.617713 -0.630783
H -1.891710 -1.700815 0.030969
H -2.008323 1.340405 -0.443182
H 0.095849 2.497850 -0.559901
H 2.589350 2.560908 -0.497656
H 4.581448 -0.345793 0.099136
H 2.836518 -2.261266 1.125303
H 0.225819 -1.778021 0.109709
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.126327 1.199620 -0.743064
1 C 6.0000 0 12.011 -7.106509 -1.140480 -0.366722
2 O 8.0000 0 15.999 -8.511912 -3.002931 -0.126156
3 C 6.0000 0 12.011 -4.376984 -1.334320 -0.255362
4 C 6.0000 0 12.011 -2.862006 0.704019 -0.524803
5 C 6.0000 0 12.011 -0.099049 0.686804 -0.438017
6 C 6.0000 0 12.011 1.252698 2.964764 -0.752212
7 C 6.0000 0 12.011 3.883020 3.051843 -0.689096
8 C 6.0000 0 12.011 5.245793 0.826428 -0.301423
9 O 8.0000 0 15.999 7.822242 0.929915 -0.259600
10 C 6.0000 0 12.011 3.963907 -1.473415 0.022799
11 O 8.0000 0 15.999 5.357617 -3.660032 0.381170
12 C 6.0000 0 12.011 1.328712 -1.511513 -0.050873
13 H 1.0000 0 1.008 -9.920161 1.167308 -1.192006
14 H 1.0000 0 1.008 -3.574814 -3.214075 0.058524
15 H 1.0000 0 1.008 -3.795180 2.532999 -0.837492
16 H 1.0000 0 1.008 0.181127 4.720253 -1.058060
17 H 1.0000 0 1.008 4.893162 4.839414 -0.940433
18 H 1.0000 0 1.008 8.657681 -0.653455 0.187340
19 H 1.0000 0 1.008 5.360242 -4.273173 2.126514
20 H 1.0000 0 1.008 0.426736 -3.359973 0.207321
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.365413295443 0.00000000 0.00000000
O 2 1 0 1.241228713996 119.88523770 0.00000000
C 2 1 3 1.449238609393 117.64825912 180.22988709
C 4 2 1 1.351483966673 122.03478154 359.62091365
C 5 4 2 1.462843763925 125.77523478 179.95725791
C 6 5 4 1.411528982628 119.83401643 179.93427905
C 7 6 5 1.393069589165 122.12490769 180.08540868
C 8 7 6 1.396056331945 119.45564169 359.93718605
O 9 8 7 1.364677083840 118.98688781 179.56966952
C 9 8 7 1.403829358574 119.97683435 359.94926012
O 11 9 8 1.385206709306 118.92309352 179.40487950
C 11 9 8 1.395175740496 119.47759945 0.11815844
H 1 2 3 0.978682021175 113.76061132 346.27966095
H 4 2 1 1.094192164248 117.20470421 179.62738875
H 5 4 2 1.099078683394 116.88419660 359.92295718
H 7 6 5 1.100325897257 118.50045726 0.00000000
H 8 7 6 1.094637951756 120.90348648 179.89459662
H 10 9 8 0.976439467507 114.95032100 174.10192022
H 12 11 9 0.978931605630 114.00316421 104.87231247
H 13 11 9 1.096946090668 116.37929688 179.80884957
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.580257188002 0.00000000 0.00000000
O 2 1 0 2.345582339012 119.88523770 0.00000000
C 2 1 3 2.738664074458 117.64825912 180.22988709
C 4 2 1 2.553934571397 122.03478154 359.62091365
C 5 4 2 2.764374090533 125.77523478 179.95725791
C 6 5 4 2.667403207260 119.83401643 179.93427905
C 7 6 5 2.632520009016 122.12490769 180.08540868
C 8 7 6 2.638164134903 119.45564169 359.93718605
O 9 8 7 2.578865949696 118.98688781 179.56966952
C 9 8 7 2.652853026463 119.97683435 359.94926012
O 11 9 8 2.617661319458 118.92309352 179.40487950
C 11 9 8 2.636500058228 119.47759945 0.11815844
H 1 2 3 1.849440992213 113.76061132 346.27966095
H 4 2 1 2.067723528310 117.20470421 179.62738875
H 5 4 2 2.076957711245 116.88419660 359.92295718
H 7 6 5 2.079314603877 118.50045726 0.00000000
H 8 7 6 2.068565944616 120.90348648 179.89459662
H 10 9 8 1.845203179941 114.95032100 174.10192022
H 12 11 9 1.849912638480 114.00316421 104.87231247
H 13 11 9 2.072927695038 116.37929688 179.80884957
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4234
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10839
la=0 lb=0: 1257 shell pairs
la=1 lb=0: 1539 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 540 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.19
MB left = 4086.81
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.539765501787 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.093e-04
Time for diagonalization ... 0.003 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 ... 104039
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4954
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4463538409353305 0.00e+00 2.71e-03 2.56e-02 2.41e-02 0.700 0.1
2 -647.4487915398952964 -2.44e-03 2.21e-03 2.13e-02 1.82e-02 0.700 0.1
***Turning on AO-DIIS***
3 -647.4504418919967748 -1.65e-03 1.52e-03 1.42e-02 1.30e-02 0.700 0.1
4 -647.4515623136550175 -1.12e-03 3.71e-03 3.64e-02 9.19e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4542298193786110 -2.67e-03 2.53e-04 2.27e-03 1.81e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -647.4542434390515382 -1.36e-05 2.44e-04 2.99e-03 4.21e-04 0.1
7 -647.4542150205110147 2.84e-05 1.88e-04 2.68e-03 1.20e-03 0.1
8 -647.4542478273298229 -3.28e-05 1.16e-04 1.35e-03 1.88e-04 0.1
9 -647.4542440608548759 3.77e-06 8.24e-05 9.07e-04 4.96e-04 0.1
10 -647.4542485558334874 -4.49e-06 4.69e-05 6.27e-04 8.09e-05 0.1
11 -647.4542477835208274 7.72e-07 3.36e-05 3.99e-04 1.75e-04 0.1
12 -647.4542487378358828 -9.54e-07 9.61e-06 9.72e-05 1.50e-05 0.1
13 -647.4542487063503131 3.15e-08 6.41e-06 7.30e-05 2.80e-05 0.1
14 -647.4542487436946203 -3.73e-08 3.09e-06 2.59e-05 5.85e-06 0.1
15 -647.4542487412207947 2.47e-09 2.16e-06 1.75e-05 1.44e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.45424874443086 Eh -17618.12580 eV
Components:
Nuclear Repulsion : 717.53976550178652 Eh 19525.24966 eV
Electronic Energy : -1364.99401424621738 Eh -37143.37546 eV
One Electron Energy: -2306.86298990755995 Eh -62772.93327 eV
Two Electron Energy: 941.86897566134269 Eh 25629.55781 eV
Virial components:
Potential Energy : -1289.18413824911067 Eh -35080.48386 eV
Kinetic Energy : 641.72988950467982 Eh 17462.35806 eV
Virial Ratio : 2.00892020043537
DFT components:
N(Alpha) : 47.000007339540 electrons
N(Beta) : 47.000007339540 electrons
N(Total) : 94.000014679079 electrons
E(X) : -82.130450616879 Eh
E(C) : -3.180523032946 Eh
E(XC) : -85.310973649824 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.4738e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7465e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1589e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8148e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4372e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6679e-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: 12.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022719743
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.476968487370
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000236724 0.000129154 -0.000022841
2 C : -0.000281117 -0.000062200 -0.000000003
3 O : -0.000203343 -0.000169845 0.000020326
4 C : -0.000279263 -0.000148767 0.000015718
5 C : -0.000202678 0.000092278 -0.000019657
6 C : -0.000073333 0.000108579 -0.000021936
7 C : -0.000011730 0.000377997 -0.000059961
8 C : 0.000178497 0.000350192 -0.000052021
9 C : 0.000286887 0.000059380 -0.000007455
10 O : 0.000411556 0.000076682 -0.000005076
11 C : 0.000247414 -0.000211381 0.000037479
12 O : 0.000169289 -0.000378106 0.000071918
13 C : 0.000027933 -0.000232059 0.000029865
14 H : -0.000063872 0.000009211 -0.000009275
15 H : -0.000072221 -0.000090900 0.000011396
16 H : -0.000073216 0.000063226 -0.000011294
17 H : -0.000013578 0.000137641 -0.000021778
18 H : 0.000056076 0.000112344 -0.000016198
19 H : 0.000078721 -0.000001157 0.000003129
20 H : 0.000045280 -0.000084623 0.000040749
21 H : 0.000009421 -0.000137647 0.000016914
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 ... 0.0011826767
RMS gradient ... 0.0001490033
MAX gradient ... 0.0004115563
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.020494218 -0.015990525 0.004231879
2 C : 0.047493951 0.030004839 -0.002482456
3 O : -0.013633398 -0.012815155 0.003685753
4 C : -0.004343740 -0.009926741 -0.000172903
5 C : -0.012156960 -0.002931678 0.000284336
6 C : 0.006510542 -0.007111255 0.001525159
7 C : 0.003130714 -0.006470136 0.001236361
8 C : 0.005758501 -0.004195832 0.002357999
9 C : -0.030651161 0.005500592 -0.001408586
10 O : 0.002202887 -0.014619566 0.000896583
11 C : 0.010560836 0.012453031 -0.010081739
12 O : -0.009891512 -0.000620524 0.004504108
13 C : -0.004809381 0.011563975 -0.002481923
14 H : -0.002324028 0.013124704 -0.005756380
15 H : 0.004511799 0.004623107 -0.000800751
16 H : -0.001044306 -0.003010189 0.000522348
17 H : -0.000149535 -0.000834275 0.000082889
18 H : -0.002833370 -0.001624365 -0.000009252
19 H : 0.013267103 0.007009286 0.001599847
20 H : 0.006866808 -0.005932778 0.002391424
21 H : 0.002028468 0.001803486 -0.000124695
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000174139 0.0000269606 -0.0001835764
Norm of the Cartesian gradient ... 0.0844818292
RMS gradient ... 0.0106437100
MAX gradient ... 0.0474939511
-------
TIMINGS
-------
Total SCF gradient time .... 0.645 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.040 sec ( 6.1%)
RI-J Coulomb gradient .... 0.167 sec ( 25.8%)
XC gradient .... 0.406 sec ( 63.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.476968487 Eh
Current gradient norm .... 0.084481829 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 .... 0.952916436
Lowest eigenvalues of augmented Hessian:
-0.015111681 0.016405893 0.018743896 0.020117345 0.020902940
Length of the computed step .... 0.318215753
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015406
iter: 5 x= -0.013424 g= 7.512534 f(x)= 0.058471
iter: 10 x= -0.019050 g= 2.494241 f(x)= 0.000000
The output lambda is .... -0.019050 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0311085508
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0499436162 RMS(Int)= 0.6521075141
Iter 5: RMS(Cart)= 0.0000006192 RMS(Int)= 0.0000004825
done
Storing new coordinates .... done
The predicted energy change is .... -0.008225282
Previously predicted energy change .... -0.026057059
Actually observed energy change .... -0.031333541
Ratio of predicted to observed change .... 1.202497240
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0313335412 0.0000050000 NO
RMS gradient 0.0065066818 0.0001000000 NO
MAX gradient 0.0272761746 0.0003000000 NO
RMS step 0.0311085508 0.0020000000 NO
MAX step 0.1126462286 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0233 Max(Angles) 6.45
Max(Dihed) 5.88 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) 1.3654 0.006638 -0.0101 1.3553
2. B(O 2,C 1) 1.2412 0.018723 -0.0183 1.2229
3. B(C 3,C 1) 1.4492 -0.009980 0.0152 1.4645
4. B(C 4,C 3) 1.3515 -0.013979 0.0158 1.3673
5. B(C 5,C 4) 1.4628 0.002024 -0.0029 1.4599
6. B(C 6,C 5) 1.4115 -0.006891 0.0097 1.4212
7. B(C 7,C 6) 1.3931 -0.003867 0.0053 1.3983
8. B(C 8,C 7) 1.3961 -0.008714 0.0114 1.4075
9. B(O 9,C 8) 1.3647 0.015191 -0.0233 1.3414
10. B(C 10,C 8) 1.4038 -0.011294 0.0149 1.4188
11. B(O 11,C 10) 1.3852 0.004807 -0.0076 1.3776
12. B(C 12,C 10) 1.3952 -0.000872 0.0015 1.3967
13. B(C 12,C 5) 1.4022 -0.011762 0.0154 1.4176
14. B(H 13,O 0) 0.9787 0.003423 -0.0075 0.9712
15. B(H 14,C 3) 1.0942 -0.002573 0.0054 1.0996
16. B(H 15,C 4) 1.0991 -0.002261 0.0049 1.1039
17. B(H 16,C 6) 1.1003 -0.000639 0.0014 1.1017
18. B(H 17,C 7) 1.0946 -0.002786 0.0059 1.1005
19. B(H 18,O 9) 0.9764 0.000378 -0.0015 0.9750
20. B(H 19,O 11) 0.9789 0.004232 -0.0085 0.9704
21. B(H 20,C 12) 1.0969 -0.002507 0.0053 1.1023
22. A(C 1,O 0,H 13) 113.76 0.024815 -5.90 107.86
23. A(O 0,C 1,O 2) 119.89 -0.012964 2.60 122.49
24. A(O 2,C 1,C 3) 122.47 -0.006054 1.25 123.71
25. A(O 0,C 1,C 3) 117.65 0.019018 -3.85 113.80
26. A(C 4,C 3,H 14) 120.76 -0.002890 0.77 121.53
27. A(C 1,C 3,C 4) 122.03 -0.006575 1.37 123.41
28. A(C 1,C 3,H 14) 117.20 0.009465 -2.15 115.06
29. A(C 3,C 4,C 5) 125.78 -0.005303 1.11 126.89
30. A(C 3,C 4,H 15) 116.88 0.000258 0.02 116.91
31. A(C 5,C 4,H 15) 117.34 0.005045 -1.14 116.20
32. A(C 6,C 5,C 12) 116.91 -0.003187 0.63 117.55
33. A(C 4,C 5,C 6) 119.83 0.002505 -0.50 119.33
34. A(C 4,C 5,C 12) 123.25 0.000682 -0.13 123.12
35. A(C 5,C 6,C 7) 122.12 0.001201 -0.26 121.87
36. A(C 7,C 6,H 16) 119.37 -0.000016 -0.01 119.36
37. A(C 5,C 6,H 16) 118.50 -0.001184 0.27 118.77
38. A(C 8,C 7,H 17) 119.64 0.001983 -0.45 119.19
39. A(C 6,C 7,H 17) 120.90 -0.001525 0.36 121.27
40. A(C 6,C 7,C 8) 119.46 -0.000458 0.09 119.54
41. A(O 9,C 8,C 10) 121.04 0.002110 -0.42 120.62
42. A(C 7,C 8,C 10) 119.98 0.001297 -0.23 119.74
43. A(C 7,C 8,O 9) 118.99 -0.003404 0.65 119.64
44. A(C 8,O 9,H 18) 114.95 0.027276 -6.45 108.50
45. A(C 8,C 10,C 12) 119.48 -0.002645 0.54 120.02
46. A(C 8,C 10,O 11) 118.92 0.006901 -1.38 117.54
47. A(O 11,C 10,C 12) 121.60 -0.004248 0.84 122.44
48. A(C 10,O 11,H 19) 114.00 0.014616 -3.48 110.52
49. A(C 10,C 12,H 20) 116.38 -0.002981 0.64 117.02
50. A(C 5,C 12,H 20) 121.57 -0.000813 0.13 121.70
51. A(C 5,C 12,C 10) 122.05 0.003794 -0.77 121.28
52. D(O 2,C 1,O 0,H 13) -13.72 -0.003658 5.88 -7.84
53. D(C 3,C 1,O 0,H 13) 166.51 -0.003719 5.79 172.30
54. D(H 14,C 3,C 1,O 0) 179.63 0.000337 -0.44 179.19
55. D(C 4,C 3,C 1,O 0) -0.38 0.000355 -0.47 -0.85
56. D(C 4,C 3,C 1,O 2) 179.86 0.000307 -0.56 179.29
57. D(H 14,C 3,C 1,O 2) -0.14 0.000289 -0.54 -0.67
58. D(C 5,C 4,C 3,C 1) 179.96 0.000068 -0.06 179.90
59. D(H 15,C 4,C 3,H 14) 179.92 0.000126 -0.13 179.79
60. D(C 5,C 4,C 3,H 14) -0.05 0.000088 -0.09 -0.14
61. D(H 15,C 4,C 3,C 1) -0.08 0.000106 -0.10 -0.18
62. D(C 12,C 5,C 4,H 15) 179.95 0.000027 -0.03 179.92
63. D(C 6,C 5,C 4,H 15) -0.03 0.000046 -0.08 -0.11
64. D(C 12,C 5,C 4,C 3) -0.09 0.000063 -0.07 -0.16
65. D(C 6,C 5,C 4,C 3) 179.93 0.000083 -0.12 179.81
66. D(C 7,C 6,C 5,C 4) -179.91 -0.000133 0.19 -179.73
67. D(H 16,C 6,C 5,C 12) -179.96 -0.000012 -0.00 -179.97
68. D(H 16,C 6,C 5,C 4) 0.02 -0.000030 0.04 0.06
69. D(C 7,C 6,C 5,C 12) 0.10 -0.000115 0.14 0.25
70. D(H 17,C 7,C 6,H 16) -0.04 0.000033 -0.04 -0.08
71. D(C 8,C 7,C 6,H 16) -180.00 -0.000000 0.00 -179.99
72. D(C 8,C 7,C 6,C 5) -0.06 0.000103 -0.14 -0.21
73. D(H 17,C 7,C 6,C 5) 179.89 0.000136 -0.18 179.71
74. D(C 10,C 8,C 7,H 17) 179.99 0.000048 -0.08 179.91
75. D(C 10,C 8,C 7,C 6) -0.05 0.000079 -0.12 -0.17
76. D(O 9,C 8,C 7,H 17) -0.39 0.000445 -0.54 -0.92
77. D(O 9,C 8,C 7,C 6) 179.57 0.000476 -0.58 178.99
78. D(H 18,O 9,C 8,C 10) -6.28 -0.002322 3.92 -2.36
79. D(H 18,O 9,C 8,C 7) 174.10 -0.002720 4.38 178.48
80. D(C 12,C 10,C 8,C 7) 0.12 -0.000253 0.38 0.50
81. D(O 11,C 10,C 8,O 9) -0.21 0.000027 0.05 -0.16
82. D(O 11,C 10,C 8,C 7) 179.40 0.000412 -0.42 178.99
83. D(C 12,C 10,C 8,O 9) -179.49 -0.000638 0.84 -178.65
84. D(H 19,O 11,C 10,C 12) -75.86 -0.002004 3.62 -72.23
85. D(H 19,O 11,C 10,C 8) 104.87 -0.002698 4.44 109.31
86. D(H 20,C 12,C 10,O 11) 0.54 -0.000440 0.37 0.91
87. D(H 20,C 12,C 10,C 8) 179.81 0.000326 -0.44 179.37
88. D(C 5,C 12,C 10,O 11) -179.34 -0.000520 0.42 -178.92
89. D(C 5,C 12,C 10,C 8) -0.08 0.000246 -0.39 -0.47
90. D(H 20,C 12,C 5,C 6) -179.91 -0.000144 0.18 -179.73
91. D(H 20,C 12,C 5,C 4) 0.11 -0.000126 0.14 0.24
92. D(C 10,C 12,C 5,C 6) -0.03 -0.000062 0.13 0.10
93. D(C 10,C 12,C 5,C 4) 179.99 -0.000044 0.08 180.07
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.245 %)
Internal coordinates : 0.000 s ( 0.306 %)
B/P matrices and projection : 0.001 s (12.513 %)
Hessian update/contruction : 0.000 s ( 4.055 %)
Making the step : 0.001 s (19.075 %)
Converting the step to Cartesian: 0.000 s ( 1.304 %)
Storing new data : 0.000 s ( 0.346 %)
Checking convergence : 0.000 s ( 0.387 %)
Final printing : 0.003 s (61.749 %)
Total time : 0.005 s
Time for energy+gradient : 5.289 s
Time for complete geometry iter : 5.958 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.251204 0.643088 -0.404866
C -3.792851 -0.617639 -0.211794
O -4.540820 -1.578820 -0.101606
C -2.332896 -0.711994 -0.145955
C -1.501908 0.364963 -0.283882
C -0.043027 0.358793 -0.229661
C 0.665065 1.579403 -0.398603
C 2.061848 1.633686 -0.362016
C 2.796864 0.452595 -0.148166
O 4.137383 0.499172 -0.132781
C 2.114588 -0.778349 0.031364
O 2.879201 -1.909179 0.216517
C 0.719212 -0.816977 -0.014858
H -5.208993 0.591654 -0.557354
H -1.938816 -1.724371 0.024332
H -1.979161 1.345454 -0.455782
H 0.092583 2.505690 -0.566249
H 2.600331 2.583689 -0.498684
H 4.475917 -0.396605 0.050458
H 2.805847 -2.223404 1.131727
H 0.240834 -1.800847 0.120050
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.033611 1.215260 -0.765085
1 C 6.0000 0 12.011 -7.167449 -1.167169 -0.400232
2 O 8.0000 0 15.999 -8.580906 -2.983537 -0.192008
3 C 6.0000 0 12.011 -4.408534 -1.345474 -0.275815
4 C 6.0000 0 12.011 -2.838194 0.689681 -0.536460
5 C 6.0000 0 12.011 -0.081309 0.678020 -0.433996
6 C 6.0000 0 12.011 1.256792 2.984638 -0.753251
7 C 6.0000 0 12.011 3.896329 3.087220 -0.684111
8 C 6.0000 0 12.011 5.285307 0.855280 -0.279993
9 O 8.0000 0 15.999 7.818520 0.943297 -0.250921
10 C 6.0000 0 12.011 3.995991 -1.470867 0.059270
11 O 8.0000 0 15.999 5.440901 -3.607825 0.409158
12 C 6.0000 0 12.011 1.359113 -1.543862 -0.028078
13 H 1.0000 0 1.008 -9.843570 1.118064 -1.053247
14 H 1.0000 0 1.008 -3.663831 -3.258589 0.045981
15 H 1.0000 0 1.008 -3.740073 2.542539 -0.861303
16 H 1.0000 0 1.008 0.174957 4.735067 -1.070055
17 H 1.0000 0 1.008 4.913914 4.882465 -0.942376
18 H 1.0000 0 1.008 8.458257 -0.749475 0.095352
19 H 1.0000 0 1.008 5.302282 -4.201625 2.138654
20 H 1.0000 0 1.008 0.455110 -3.403108 0.226861
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355285331949 0.00000000 0.00000000
O 2 1 0 1.222892700787 122.48865241 0.00000000
C 2 1 3 1.464481272962 113.79651083 180.14003070
C 4 2 1 1.367260977270 123.40908052 359.15206138
C 5 4 2 1.459901439167 126.88959745 179.89820145
C 6 5 4 1.421205259287 119.33008074 179.81349044
C 7 6 5 1.398316160995 121.86491024 180.27238680
C 8 7 6 1.407464722944 119.54142335 359.79194727
O 9 8 7 1.341415835191 119.63561684 179.00015504
C 9 8 7 1.418786601408 119.74589120 359.83265956
O 11 9 8 1.377566634917 117.53553909 179.00873701
C 11 9 8 1.396675539037 120.01634160 0.50180724
H 1 2 3 0.971214917868 107.85596288 352.15886873
H 4 2 1 1.099638181730 115.05845141 179.18529829
H 5 4 2 1.103939210952 116.90730492 359.82428197
H 7 6 5 1.101747968661 118.76880973 0.06206858
H 8 7 6 1.100521357075 121.26674310 179.71299584
H 10 9 8 0.974985838874 108.49616611 178.48160076
H 12 11 9 0.970426624910 110.52448234 109.30454888
H 13 11 9 1.102291660263 117.01450503 179.36080361
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561118110704 0.00000000 0.00000000
O 2 1 0 2.310932295659 122.48865241 0.00000000
C 2 1 3 2.767468534154 113.79651083 180.14003070
C 4 2 1 2.583748800637 123.40908052 359.15206138
C 5 4 2 2.758813902542 126.88959745 179.89820145
C 6 5 4 2.685688720141 119.33008074 179.81349044
C 7 6 5 2.642434592917 121.86491024 180.27238680
C 8 7 6 2.659722869519 119.54142335 359.79194727
O 9 8 7 2.534908560216 119.63561684 179.00015504
C 9 8 7 2.681118119138 119.74589120 359.83265956
O 11 9 8 2.603223671221 117.53553909 179.00873701
C 11 9 8 2.639334266727 120.01634160 0.50180724
H 1 2 3 1.835330211950 107.85596288 352.15886873
H 4 2 1 2.078015009873 115.05845141 179.18529829
H 5 4 2 2.086142777196 116.90730492 359.82428197
H 7 6 5 2.082001929374 118.76880973 0.06206858
H 8 7 6 2.079683969404 121.26674310 179.71299584
H 10 9 8 1.842456219924 108.49616611 178.48160076
H 12 11 9 1.833840554145 110.52448234 109.30454888
H 13 11 9 2.083029357603 117.01450503 179.36080361
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4227
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10836
la=0 lb=0: 1256 shell pairs
la=1 lb=0: 1537 shell pairs
la=1 lb=1: 493 shell pairs
la=2 lb=0: 540 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.164566131504 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.279e-04
Time for diagonalization ... 0.003 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 ... 104077
Total number of batches ... 1638
Average number of points per batch ... 63
Average number of grid points per atom ... 4956
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4561017271844321 0.00e+00 1.65e-03 1.48e-02 2.50e-02 0.700 0.1
2 -647.4582035348832960 -2.10e-03 1.41e-03 1.15e-02 1.85e-02 0.700 0.2
***Turning on AO-DIIS***
3 -647.4597113349600477 -1.51e-03 9.98e-04 7.96e-03 1.30e-02 0.700 0.1
4 -647.4607419539152033 -1.03e-03 2.43e-03 2.02e-02 8.92e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4632125998139145 -2.47e-03 1.64e-04 1.97e-03 1.15e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -647.4632156806987950 -3.08e-06 2.00e-04 2.46e-03 3.62e-04 0.1
7 -647.4631976192683851 1.81e-05 1.54e-04 2.25e-03 1.02e-03 0.1
8 -647.4632188675598172 -2.12e-05 1.12e-04 1.19e-03 1.42e-04 0.2
9 -647.4632155947433603 3.27e-06 7.84e-05 7.55e-04 3.50e-04 0.2
10 -647.4632196827992630 -4.09e-06 3.43e-05 5.50e-04 7.07e-05 0.2
11 -647.4632191954369773 4.87e-07 2.49e-05 3.93e-04 1.54e-04 0.2
12 -647.4632197754308436 -5.80e-07 1.00e-05 1.15e-04 1.40e-05 0.2
13 -647.4632197458579412 2.96e-08 6.71e-06 7.67e-05 2.69e-05 0.1
14 -647.4632197830173936 -3.72e-08 1.73e-06 1.62e-05 2.76e-06 0.1
15 -647.4632197834366707 -4.19e-10 1.25e-06 9.90e-06 6.74e-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 : -647.46321978236574 Eh -17618.36991 eV
Components:
Nuclear Repulsion : 717.16456613150422 Eh 19515.03997 eV
Electronic Energy : -1364.62778591386996 Eh -37133.40988 eV
One Electron Energy: -2305.93201975228885 Eh -62747.60028 eV
Two Electron Energy: 941.30423383841901 Eh 25614.19040 eV
Virial components:
Potential Energy : -1289.19439800365717 Eh -35080.76304 eV
Kinetic Energy : 641.73117822129143 Eh 17462.39313 eV
Virial Ratio : 2.00893215376719
DFT components:
N(Alpha) : 46.999993179542 electrons
N(Beta) : 46.999993179542 electrons
N(Total) : 93.999986359083 electrons
E(X) : -82.123005506753 Eh
E(C) : -3.181070076079 Eh
E(XC) : -85.304075582831 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.1928e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.9028e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2513e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1470e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.7369e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7792e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022667102
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.485886884331
------------------------- --------------------
************************************************************
* 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 : -0.000232303 0.000130845 -0.000024042
2 C : -0.000278052 -0.000061551 -0.000001106
3 O : -0.000203593 -0.000165031 0.000016995
4 C : -0.000281618 -0.000146806 0.000013055
5 C : -0.000201237 0.000091382 -0.000021277
6 C : -0.000075858 0.000106944 -0.000021889
7 C : -0.000019266 0.000381268 -0.000061107
8 C : 0.000178034 0.000355414 -0.000052426
9 C : 0.000289981 0.000059894 -0.000005820
10 O : 0.000408050 0.000069792 -0.000005551
11 C : 0.000248250 -0.000213257 0.000041439
12 O : 0.000175590 -0.000369021 0.000071445
13 C : 0.000026010 -0.000242785 0.000034137
14 H : -0.000062030 0.000005237 -0.000006069
15 H : -0.000071401 -0.000091806 0.000010968
16 H : -0.000071879 0.000063254 -0.000012080
17 H : -0.000014148 0.000136663 -0.000022069
18 H : 0.000055040 0.000112132 -0.000016281
19 H : 0.000076675 -0.000000855 0.000002058
20 H : 0.000045507 -0.000083842 0.000042214
21 H : 0.000008250 -0.000137868 0.000017405
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 ... 0.0011828206
RMS gradient ... 0.0001490214
MAX gradient ... 0.0004080499
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.007402371 -0.011180179 0.003268347
2 C : 0.002857684 0.009019357 -0.001891153
3 O : 0.002484216 0.000954541 0.001330341
4 C : -0.009486585 -0.008472634 -0.000098858
5 C : 0.001068130 0.005479708 -0.000692834
6 C : -0.000215220 -0.002632389 0.000207263
7 C : 0.000474253 0.001181900 -0.000175804
8 C : 0.004315140 0.001131727 0.000791039
9 C : 0.001035691 -0.001255895 0.002133138
10 O : -0.008055007 -0.007274149 -0.000774380
11 C : 0.011610932 -0.003278708 -0.002291905
12 O : -0.010970796 0.000220010 0.005429126
13 C : -0.002485916 0.002061410 -0.001183688
14 H : 0.007426278 0.004110492 -0.001962672
15 H : 0.001978988 0.000673053 -0.000086311
16 H : -0.001054259 0.000477432 -0.000109701
17 H : -0.000188722 0.000477775 -0.000089264
18 H : -0.000390437 0.001334486 -0.000305772
19 H : 0.002180306 0.007343945 0.000220000
20 H : 0.004016787 0.001321605 -0.004186161
21 H : 0.000800909 -0.001693488 0.000469249
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000329641 0.0000707850 -0.0005576528
Norm of the Cartesian gradient ... 0.0336893899
RMS gradient ... 0.0042444642
MAX gradient ... 0.0116109317
-------
TIMINGS
-------
Total SCF gradient time .... 0.787 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.9%)
RI-J Coulomb gradient .... 0.185 sec ( 23.5%)
XC gradient .... 0.513 sec ( 65.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.485886884 Eh
Current gradient norm .... 0.033689390 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 .... 0.967151110
Lowest eigenvalues of augmented Hessian:
-0.003051239 0.016405851 0.018743038 0.020117480 0.020859608
Length of the computed step .... 0.262836016
The final length of the internal step .... 0.262836016
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0272548252
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0343322788 RMS(Int)= 1.1248612087
Iter 5: RMS(Cart)= 0.0000003737 RMS(Int)= 0.0000003105
done
Storing new coordinates .... done
The predicted energy change is .... -0.001631014
Previously predicted energy change .... -0.008225282
Actually observed energy change .... -0.008918397
Ratio of predicted to observed change .... 1.084266392
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0089183970 0.0000050000 NO
RMS gradient 0.0025700108 0.0001000000 NO
MAX gradient 0.0084046346 0.0003000000 NO
RMS step 0.0272548252 0.0020000000 NO
MAX step 0.1262824555 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0086 Max(Angles) 2.68
Max(Dihed) 7.24 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) 1.3553 -0.006782 0.0052 1.3605
2. B(O 2,C 1) 1.2229 -0.002146 -0.0020 1.2209
3. B(C 3,C 1) 1.4645 -0.005198 0.0086 1.4731
4. B(C 4,C 3) 1.3673 0.005235 0.0001 1.3674
5. B(C 5,C 4) 1.4599 0.002137 -0.0026 1.4573
6. B(C 6,C 5) 1.4212 0.002215 0.0002 1.4214
7. B(C 7,C 6) 1.3983 0.001212 0.0001 1.3984
8. B(C 8,C 7) 1.4075 0.000575 0.0019 1.4093
9. B(O 9,C 8) 1.3414 -0.005874 0.0023 1.3437
10. B(C 10,C 8) 1.4188 -0.000170 0.0034 1.4222
11. B(O 11,C 10) 1.3776 -0.004962 0.0040 1.3816
12. B(C 12,C 10) 1.3967 0.002548 -0.0020 1.3947
13. B(C 12,C 5) 1.4176 0.000560 0.0029 1.4205
14. B(H 13,O 0) 0.9712 -0.007232 0.0072 0.9784
15. B(H 14,C 3) 1.0996 0.000079 0.0014 1.1010
16. B(H 15,C 4) 1.1039 0.000895 0.0001 1.1041
17. B(H 16,C 6) 1.1017 0.000515 -0.0003 1.1014
18. B(H 17,C 7) 1.1005 0.001000 0.0003 1.1009
19. B(H 18,O 9) 0.9750 -0.005954 0.0064 0.9814
20. B(H 19,O 11) 0.9704 -0.004680 0.0037 0.9741
21. B(H 20,C 12) 1.1023 0.001220 -0.0002 1.1021
22. A(C 1,O 0,H 13) 107.86 0.007333 -2.41 105.45
23. A(O 0,C 1,O 2) 122.49 0.001627 0.26 122.75
24. A(O 2,C 1,C 3) 123.71 -0.001939 0.49 124.20
25. A(O 0,C 1,C 3) 113.80 0.000312 -0.75 113.05
26. A(C 4,C 3,H 14) 121.53 -0.000769 0.32 121.86
27. A(C 1,C 3,C 4) 123.41 -0.002808 0.70 124.11
28. A(C 1,C 3,H 14) 115.06 0.003577 -1.02 114.04
29. A(C 3,C 4,C 5) 126.89 -0.001415 0.44 127.33
30. A(C 3,C 4,H 15) 116.91 -0.000067 0.04 116.94
31. A(C 5,C 4,H 15) 116.20 0.001482 -0.48 115.72
32. A(C 6,C 5,C 12) 117.55 -0.000815 0.23 117.78
33. A(C 4,C 5,C 6) 119.33 0.000433 -0.16 119.17
34. A(C 4,C 5,C 12) 123.12 0.000382 -0.07 123.05
35. A(C 5,C 6,C 7) 121.86 0.000032 -0.05 121.81
36. A(C 7,C 6,H 16) 119.37 -0.000108 0.01 119.38
37. A(C 5,C 6,H 16) 118.77 0.000076 0.04 118.81
38. A(C 8,C 7,H 17) 119.19 0.001339 -0.31 118.88
39. A(C 6,C 7,H 17) 121.27 -0.000774 0.21 121.48
40. A(C 6,C 7,C 8) 119.54 -0.000565 0.10 119.64
41. A(O 9,C 8,C 10) 120.61 0.003709 -0.64 119.97
42. A(C 7,C 8,C 10) 119.75 0.001912 -0.30 119.44
43. A(C 7,C 8,O 9) 119.64 -0.005622 0.95 120.58
44. A(C 8,O 9,H 18) 108.50 0.008405 -2.68 105.81
45. A(C 8,C 10,C 12) 120.02 -0.001975 0.40 120.42
46. A(C 8,C 10,O 11) 117.54 0.005964 -1.16 116.37
47. A(O 11,C 10,C 12) 122.43 -0.003981 0.75 123.18
48. A(C 10,O 11,H 19) 110.52 0.004349 -1.43 109.10
49. A(C 10,C 12,H 20) 117.01 -0.002257 0.51 117.52
50. A(C 5,C 12,H 20) 121.70 0.000843 -0.14 121.56
51. A(C 5,C 12,C 10) 121.28 0.001413 -0.37 120.91
52. D(O 2,C 1,O 0,H 13) -7.84 -0.002411 6.18 -1.66
53. D(C 3,C 1,O 0,H 13) 172.30 -0.002396 6.18 178.48
54. D(H 14,C 3,C 1,O 0) 179.19 0.000084 -0.29 178.89
55. D(C 4,C 3,C 1,O 0) -0.85 0.000136 -0.39 -1.24
56. D(C 4,C 3,C 1,O 2) 179.29 0.000146 -0.39 178.90
57. D(H 14,C 3,C 1,O 2) -0.67 0.000095 -0.29 -0.96
58. D(C 5,C 4,C 3,C 1) 179.90 -0.000022 0.04 179.94
59. D(H 15,C 4,C 3,H 14) 179.79 0.000043 -0.08 179.71
60. D(C 5,C 4,C 3,H 14) -0.14 0.000034 -0.06 -0.20
61. D(H 15,C 4,C 3,C 1) -0.18 -0.000013 0.02 -0.16
62. D(C 12,C 5,C 4,H 15) 179.92 -0.000019 0.02 179.94
63. D(C 6,C 5,C 4,H 15) -0.11 0.000044 -0.12 -0.23
64. D(C 12,C 5,C 4,C 3) -0.16 -0.000010 0.00 -0.15
65. D(C 6,C 5,C 4,C 3) 179.81 0.000053 -0.14 179.68
66. D(C 7,C 6,C 5,C 4) -179.73 -0.000073 0.17 -179.55
67. D(H 16,C 6,C 5,C 12) -179.97 0.000029 -0.05 -180.02
68. D(H 16,C 6,C 5,C 4) 0.06 -0.000031 0.08 0.14
69. D(C 7,C 6,C 5,C 12) 0.24 -0.000013 0.04 0.29
70. D(H 17,C 7,C 6,H 16) -0.08 -0.000044 0.09 0.02
71. D(C 8,C 7,C 6,H 16) -180.00 0.000055 -0.10 -180.09
72. D(C 8,C 7,C 6,C 5) -0.21 0.000098 -0.19 -0.40
73. D(H 17,C 7,C 6,C 5) 179.71 -0.000002 -0.00 179.71
74. D(C 10,C 8,C 7,H 17) 179.91 0.000078 -0.20 179.71
75. D(C 10,C 8,C 7,C 6) -0.17 -0.000020 -0.01 -0.18
76. D(O 9,C 8,C 7,H 17) -0.92 0.000011 -0.01 -0.93
77. D(O 9,C 8,C 7,C 6) 179.00 -0.000087 0.18 179.18
78. D(H 18,O 9,C 8,C 10) -2.36 -0.001442 3.91 1.56
79. D(H 18,O 9,C 8,C 7) 178.48 -0.001358 3.72 182.20
80. D(C 12,C 10,C 8,C 7) 0.50 -0.000161 0.36 0.86
81. D(O 11,C 10,C 8,O 9) -0.15 0.000240 -0.63 -0.78
82. D(O 11,C 10,C 8,C 7) 179.01 0.000093 -0.43 178.58
83. D(C 12,C 10,C 8,O 9) -178.66 -0.000015 0.16 -178.50
84. D(H 19,O 11,C 10,C 12) -72.23 -0.002265 6.43 -65.80
85. D(H 19,O 11,C 10,C 8) 109.30 -0.002563 7.24 116.54
86. D(H 20,C 12,C 10,O 11) 0.93 -0.000173 0.31 1.24
87. D(H 20,C 12,C 10,C 8) 179.36 0.000249 -0.50 178.86
88. D(C 5,C 12,C 10,O 11) -178.90 -0.000167 0.29 -178.61
89. D(C 5,C 12,C 10,C 8) -0.47 0.000255 -0.53 -1.00
90. D(H 20,C 12,C 5,C 6) -179.72 -0.000148 0.29 -179.43
91. D(H 20,C 12,C 5,C 4) 0.25 -0.000086 0.16 0.41
92. D(C 10,C 12,C 5,C 6) 0.10 -0.000160 0.32 0.42
93. D(C 10,C 12,C 5,C 4) -179.93 -0.000097 0.19 -179.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.403 %)
Internal coordinates : 0.000 s ( 0.448 %)
B/P matrices and projection : 0.003 s (61.644 %)
Hessian update/contruction : 0.000 s (10.210 %)
Making the step : 0.001 s (16.167 %)
Converting the step to Cartesian: 0.000 s ( 1.881 %)
Storing new data : 0.000 s ( 0.694 %)
Checking convergence : 0.000 s ( 0.717 %)
Final printing : 0.000 s ( 7.815 %)
Total time : 0.004 s
Time for energy+gradient : 5.852 s
Time for complete geometry iter : 6.508 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.248926 0.644713 -0.422357
C -3.797513 -0.623958 -0.228592
O -4.546218 -1.582867 -0.125714
C -2.328664 -0.708508 -0.154846
C -1.491083 0.363621 -0.291738
C -0.035041 0.361109 -0.230389
C 0.667925 1.584226 -0.404261
C 2.064541 1.643700 -0.365062
C 2.806144 0.466694 -0.139407
O 4.149208 0.499197 -0.114062
C 2.121617 -0.765586 0.049051
O 2.911269 -1.883815 0.235764
C 0.728890 -0.815376 -0.006491
H -5.222798 0.569114 -0.478465
H -1.946292 -1.725882 0.021021
H -1.961497 1.346312 -0.470681
H 0.092454 2.506931 -0.579273
H 2.603643 2.593278 -0.504982
H 4.436698 -0.429491 0.020323
H 2.746964 -2.245042 1.125398
H 0.248679 -1.798371 0.126954
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.029306 1.218331 -0.798139
1 C 6.0000 0 12.011 -7.176259 -1.179109 -0.431976
2 O 8.0000 0 15.999 -8.591108 -2.991184 -0.237564
3 C 6.0000 0 12.011 -4.400537 -1.338886 -0.292616
4 C 6.0000 0 12.011 -2.817739 0.687144 -0.551305
5 C 6.0000 0 12.011 -0.066219 0.682397 -0.435371
6 C 6.0000 0 12.011 1.262195 2.993753 -0.763943
7 C 6.0000 0 12.011 3.901417 3.106142 -0.689867
8 C 6.0000 0 12.011 5.302843 0.881924 -0.263440
9 O 8.0000 0 15.999 7.840866 0.943345 -0.215546
10 C 6.0000 0 12.011 4.009276 -1.446748 0.092693
11 O 8.0000 0 15.999 5.501501 -3.559894 0.445529
12 C 6.0000 0 12.011 1.377403 -1.540838 -0.012267
13 H 1.0000 0 1.008 -9.869658 1.075470 -0.904168
14 H 1.0000 0 1.008 -3.677958 -3.261445 0.039725
15 H 1.0000 0 1.008 -3.706692 2.544161 -0.889459
16 H 1.0000 0 1.008 0.174712 4.737414 -1.094667
17 H 1.0000 0 1.008 4.920173 4.900586 -0.954277
18 H 1.0000 0 1.008 8.384143 -0.811620 0.038404
19 H 1.0000 0 1.008 5.191009 -4.242515 2.126694
20 H 1.0000 0 1.008 0.469934 -3.398428 0.239909
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.360457471649 0.00000000 0.00000000
O 2 1 0 1.220921748338 122.74726735 0.00000000
C 2 1 3 1.473127713254 113.04779685 180.13838850
C 4 2 1 1.367384762117 124.10761532 358.76322788
C 5 4 2 1.457336064985 127.33193808 179.93989157
C 6 5 4 1.421411057652 119.17529120 179.67530090
C 7 6 5 1.398431301899 121.80839177 180.44484122
C 8 7 6 1.409339136652 119.63633646 359.59680383
O 9 8 7 1.343696521789 120.58241160 179.19292384
C 9 8 7 1.422183613860 119.44407458 359.82884726
O 11 9 8 1.381610269766 116.36603376 178.61106707
C 11 9 8 1.394723107036 120.41680511 0.86818887
H 1 2 3 0.978412103471 105.44919252 358.33757556
H 4 2 1 1.100994140499 114.03664963 178.89331126
H 5 4 2 1.104079276558 116.94329603 359.84542845
H 7 6 5 1.101445063980 118.80974641 0.14219048
H 8 7 6 1.100867177780 121.47945413 179.71706541
H 10 9 8 0.981412361269 105.81251510 182.19687404
H 12 11 9 0.974130419127 109.09571841 116.53298833
H 13 11 9 1.102129583713 117.52318317 178.85078996
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.570892038264 0.00000000 0.00000000
O 2 1 0 2.307207735306 122.74726735 0.00000000
C 2 1 3 2.783807938340 113.04779685 180.13838850
C 4 2 1 2.583982720098 124.10761532 358.76322788
C 5 4 2 2.753966047907 127.33193808 179.93989157
C 6 5 4 2.686077622690 119.17529120 179.67530090
C 7 6 5 2.642652177692 121.80839177 180.44484122
C 8 7 6 2.663264998089 119.63633646 359.59680383
O 9 8 7 2.539218433283 120.58241160 179.19292384
C 9 8 7 2.687537542346 119.44407458 359.82884726
O 11 9 8 2.610865033670 116.36603376 178.61106707
C 11 9 8 2.635644704949 120.41680511 0.86818887
H 1 2 3 1.848930921674 105.44919252 358.33757556
H 4 2 1 2.080577400596 114.03664963 178.89331126
H 5 4 2 2.086407462833 116.94329603 359.84542845
H 7 6 5 2.081429522481 118.80974641 0.14219048
H 8 7 6 2.080337475826 121.47945413 179.71706541
H 10 9 8 1.854600587244 105.81251510 182.19687404
H 12 11 9 1.840839710872 109.09571841 116.53298833
H 13 11 9 2.082723077310 117.52318317 178.85078996
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4224
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10832
la=0 lb=0: 1253 shell pairs
la=1 lb=0: 1537 shell pairs
la=1 lb=1: 493 shell pairs
la=2 lb=0: 540 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.521222270210 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.313e-04
Time for diagonalization ... 0.003 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 ... 104066
Total number of batches ... 1637
Average number of points per batch ... 63
Average number of grid points per atom ... 4956
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4610015458305270 0.00e+00 9.73e-04 1.25e-02 2.63e-02 0.700 0.2
2 -647.4622498761417546 -1.25e-03 8.58e-04 1.11e-02 1.91e-02 0.700 0.1
***Turning on AO-DIIS***
3 -647.4631714723637970 -9.22e-04 6.46e-04 8.10e-03 1.34e-02 0.700 0.1
4 -647.4638095911044502 -6.38e-04 1.56e-03 1.92e-02 9.43e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4653053692146614 -1.50e-03 1.09e-04 1.50e-03 1.18e-03 0.2
*** Restarting incremental Fock matrix formation ***
6 -647.4653046579518332 7.11e-07 2.55e-04 4.24e-03 4.73e-04 0.2
7 -647.4652687051390103 3.60e-05 2.01e-04 3.30e-03 1.57e-03 0.2
8 -647.4653086200936514 -3.99e-05 3.45e-05 3.61e-04 5.39e-05 0.1
9 -647.4653082219093676 3.98e-07 2.36e-05 2.88e-04 1.33e-04 0.1
10 -647.4653086991939972 -4.77e-07 1.14e-05 1.42e-04 1.85e-05 0.1
11 -647.4653086632746408 3.59e-08 7.37e-06 8.47e-05 3.42e-05 0.1
12 -647.4653087139905665 -5.07e-08 1.87e-06 1.32e-05 2.75e-06 0.1
13 -647.4653087143964285 -4.06e-10 1.07e-06 8.75e-06 5.25e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46530871523225 Eh -17618.42675 eV
Components:
Nuclear Repulsion : 716.52122227021039 Eh 19497.53369 eV
Electronic Energy : -1363.98653098544264 Eh -37115.96045 eV
One Electron Energy: -2304.59744823967458 Eh -62711.28475 eV
Two Electron Energy: 940.61091725423194 Eh 25595.32430 eV
Virial components:
Potential Energy : -1289.14651240948933 Eh -35079.46001 eV
Kinetic Energy : 641.68120369425696 Eh 17461.03325 eV
Virial Ratio : 2.00901398543027
DFT components:
N(Alpha) : 46.999993651050 electrons
N(Beta) : 46.999993651050 electrons
N(Total) : 93.999987302100 electrons
E(X) : -82.106385886306 Eh
E(C) : -3.180359793837 Eh
E(XC) : -85.286745680143 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.0586e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.7506e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0670e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1820e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.2518e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0850e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022650587
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.487959302129
------------------------- --------------------
************************************************************
* 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 : -0.000235103 0.000130307 -0.000026290
2 C : -0.000277691 -0.000061712 -0.000001570
3 O : -0.000203112 -0.000164037 0.000015301
4 C : -0.000280955 -0.000146585 0.000011478
5 C : -0.000199622 0.000090416 -0.000022856
6 C : -0.000077316 0.000106129 -0.000022280
7 C : -0.000021148 0.000380871 -0.000063085
8 C : 0.000176889 0.000357091 -0.000053736
9 C : 0.000291433 0.000061034 -0.000004487
10 O : 0.000405463 0.000062832 -0.000003861
11 C : 0.000249042 -0.000211585 0.000044896
12 O : 0.000180167 -0.000363001 0.000071676
13 C : 0.000024571 -0.000244239 0.000036759
14 H : -0.000058403 0.000004212 -0.000003263
15 H : -0.000071289 -0.000091715 0.000010723
16 H : -0.000071110 0.000063364 -0.000012989
17 H : -0.000014473 0.000136293 -0.000022844
18 H : 0.000054638 0.000112651 -0.000016809
19 H : 0.000076194 0.000000325 0.000001872
20 H : 0.000044838 -0.000085051 0.000043430
21 H : 0.000006986 -0.000137599 0.000017936
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 ... 0.0011810605
RMS gradient ... 0.0001487996
MAX gradient ... 0.0004054632
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.001530957 -0.003961918 0.001331867
2 C : -0.006339372 0.001693259 -0.000823763
3 O : 0.003078038 0.001178885 0.000175725
4 C : -0.005104423 -0.004426585 0.000261258
5 C : 0.003874436 0.004646500 -0.000598196
6 C : -0.001707084 -0.001110773 -0.000191796
7 C : 0.000127734 0.002213046 -0.000370506
8 C : 0.001163126 0.002094176 -0.000104083
9 C : 0.003975731 -0.002532272 0.002263657
10 O : -0.004639310 -0.000629262 -0.000417594
11 C : 0.007181560 -0.003593423 0.000630880
12 O : -0.006729712 -0.001037549 0.000267014
13 C : -0.001702810 0.000119088 -0.001150931
14 H : 0.001797922 0.000750145 -0.000457305
15 H : 0.000961027 -0.000197904 0.000175976
16 H : -0.000482892 0.000647034 -0.000191123
17 H : -0.000072426 0.000419488 -0.000049750
18 H : 0.000151817 0.001167022 -0.000185225
19 H : -0.000004190 0.002297660 -0.000663395
20 H : 0.002178212 0.001835867 -0.000320599
21 H : 0.000761661 -0.001572483 0.000417889
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000203828 0.0000684113 -0.0004872330
Norm of the Cartesian gradient ... 0.0190146358
RMS gradient ... 0.0023956189
MAX gradient ... 0.0071815595
-------
TIMINGS
-------
Total SCF gradient time .... 1.016 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 2.4%)
RI-J Coulomb gradient .... 0.204 sec ( 20.1%)
XC gradient .... 0.745 sec ( 73.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.487959302 Eh
Current gradient norm .... 0.019014636 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 .... 0.964800295
Lowest eigenvalues of augmented Hessian:
-0.001536270 0.014340487 0.016406460 0.018768340 0.020121289
Length of the computed step .... 0.272578309
The final length of the internal step .... 0.272578309
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0282650540
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0365827459 RMS(Int)= 1.4534068577
Iter 5: RMS(Cart)= 0.0000027838 RMS(Int)= 0.0000022990
done
Storing new coordinates .... done
The predicted energy change is .... -0.000825207
Previously predicted energy change .... -0.001631014
Actually observed energy change .... -0.002072418
Ratio of predicted to observed change .... 1.270631754
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0020724178 0.0000050000 NO
RMS gradient 0.0015950347 0.0001000000 NO
MAX gradient 0.0064731212 0.0003000000 NO
RMS step 0.0282650540 0.0020000000 NO
MAX step 0.1822921953 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0063 Max(Angles) 1.46
Max(Dihed) 10.44 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) 1.3605 -0.004234 0.0063 1.3667
2. B(O 2,C 1) 1.2209 -0.002796 0.0007 1.2216
3. B(C 3,C 1) 1.4731 -0.000101 0.0034 1.4765
4. B(C 4,C 3) 1.3674 0.006473 -0.0045 1.3629
5. B(C 5,C 4) 1.4573 0.000687 -0.0016 1.4557
6. B(C 6,C 5) 1.4214 0.002760 -0.0024 1.4190
7. B(C 7,C 6) 1.3984 0.001087 -0.0007 1.3977
8. B(C 8,C 7) 1.4093 0.002783 -0.0019 1.4075
9. B(O 9,C 8) 1.3437 -0.004621 0.0055 1.3492
10. B(C 10,C 8) 1.4222 0.001884 -0.0001 1.4221
11. B(O 11,C 10) 1.3816 -0.003258 0.0051 1.3867
12. B(C 12,C 10) 1.3947 0.002227 -0.0030 1.3917
13. B(C 12,C 5) 1.4205 0.002174 -0.0004 1.4201
14. B(H 13,O 0) 0.9784 -0.001820 0.0034 0.9818
15. B(H 14,C 3) 1.1010 0.000548 -0.0001 1.1009
16. B(H 15,C 4) 1.1041 0.000811 -0.0008 1.1032
17. B(H 16,C 6) 1.1014 0.000399 -0.0006 1.1008
18. B(H 17,C 7) 1.1009 0.001106 -0.0012 1.0997
19. B(H 18,O 9) 0.9814 -0.002271 0.0046 0.9861
20. B(H 19,O 11) 0.9741 -0.001342 0.0019 0.9760
21. B(H 20,C 12) 1.1021 0.001120 -0.0014 1.1007
22. A(C 1,O 0,H 13) 105.45 0.001242 -1.35 104.10
23. A(O 0,C 1,O 2) 122.75 0.003514 -0.40 122.35
24. A(O 2,C 1,C 3) 124.20 -0.000504 0.28 124.49
25. A(O 0,C 1,C 3) 113.05 -0.003010 0.12 113.16
26. A(C 4,C 3,H 14) 121.86 -0.000671 0.31 122.17
27. A(C 1,C 3,C 4) 124.11 -0.000383 0.36 124.47
28. A(C 1,C 3,H 14) 114.04 0.001055 -0.67 113.37
29. A(C 3,C 4,C 5) 127.33 -0.000071 0.22 127.55
30. A(C 3,C 4,H 15) 116.94 -0.000128 0.04 116.99
31. A(C 5,C 4,H 15) 115.72 0.000199 -0.26 115.46
32. A(C 6,C 5,C 12) 117.77 -0.000102 0.13 117.90
33. A(C 4,C 5,C 6) 119.18 -0.000241 -0.03 119.15
34. A(C 4,C 5,C 12) 123.05 0.000343 -0.10 122.95
35. A(C 5,C 6,C 7) 121.81 -0.000254 0.02 121.83
36. A(C 7,C 6,H 16) 119.38 -0.000037 0.01 119.39
37. A(C 5,C 6,H 16) 118.81 0.000291 -0.03 118.78
38. A(C 8,C 7,H 17) 118.88 0.000534 -0.23 118.66
39. A(C 6,C 7,H 17) 121.48 -0.000402 0.18 121.66
40. A(C 6,C 7,C 8) 119.64 -0.000132 0.05 119.69
41. A(O 9,C 8,C 10) 119.97 0.002574 -0.70 119.27
42. A(C 7,C 8,C 10) 119.44 0.001032 -0.28 119.16
43. A(C 7,C 8,O 9) 120.58 -0.003608 0.98 121.57
44. A(C 8,O 9,H 18) 105.81 0.001269 -1.46 104.36
45. A(C 8,C 10,C 12) 120.42 -0.001408 0.41 120.83
46. A(C 8,C 10,O 11) 116.37 0.004248 -1.24 115.13
47. A(O 11,C 10,C 12) 123.18 -0.002836 0.81 123.98
48. A(C 10,O 11,H 19) 109.10 0.000299 -0.70 108.40
49. A(C 10,C 12,H 20) 117.52 -0.001889 0.61 118.13
50. A(C 5,C 12,H 20) 121.56 0.001026 -0.27 121.29
51. A(C 5,C 12,C 10) 120.91 0.000864 -0.33 120.58
52. D(O 2,C 1,O 0,H 13) -1.66 -0.000494 3.47 1.80
53. D(C 3,C 1,O 0,H 13) 178.48 -0.000360 3.03 181.50
54. D(H 14,C 3,C 1,O 0) 178.89 -0.000194 0.61 179.50
55. D(C 4,C 3,C 1,O 0) -1.24 -0.000149 0.47 -0.76
56. D(C 4,C 3,C 1,O 2) 178.90 -0.000019 0.01 178.92
57. D(H 14,C 3,C 1,O 2) -0.97 -0.000064 0.15 -0.82
58. D(C 5,C 4,C 3,C 1) 179.94 -0.000069 0.13 180.07
59. D(H 15,C 4,C 3,H 14) 179.71 -0.000039 0.02 179.73
60. D(C 5,C 4,C 3,H 14) -0.20 -0.000018 -0.02 -0.22
61. D(H 15,C 4,C 3,C 1) -0.15 -0.000090 0.17 0.01
62. D(C 12,C 5,C 4,H 15) 179.94 -0.000052 0.17 180.11
63. D(C 6,C 5,C 4,H 15) -0.23 0.000045 -0.14 -0.37
64. D(C 12,C 5,C 4,C 3) -0.15 -0.000073 0.21 0.06
65. D(C 6,C 5,C 4,C 3) 179.68 0.000024 -0.10 179.58
66. D(C 7,C 6,C 5,C 4) -179.56 0.000019 0.02 -179.53
67. D(H 16,C 6,C 5,C 12) 179.98 0.000072 -0.20 179.78
68. D(H 16,C 6,C 5,C 4) 0.14 -0.000020 0.10 0.24
69. D(C 7,C 6,C 5,C 12) 0.28 0.000112 -0.27 0.01
70. D(H 17,C 7,C 6,H 16) 0.02 -0.000085 0.24 0.26
71. D(C 8,C 7,C 6,H 16) 179.90 0.000096 -0.24 179.66
72. D(C 8,C 7,C 6,C 5) -0.40 0.000058 -0.17 -0.57
73. D(H 17,C 7,C 6,C 5) 179.72 -0.000124 0.31 180.03
74. D(C 10,C 8,C 7,H 17) 179.71 0.000002 -0.08 179.63
75. D(C 10,C 8,C 7,C 6) -0.17 -0.000174 0.39 0.22
76. D(O 9,C 8,C 7,H 17) -0.92 -0.000228 0.55 -0.37
77. D(O 9,C 8,C 7,C 6) 179.19 -0.000404 1.03 180.23
78. D(H 18,O 9,C 8,C 10) 1.56 0.000184 0.32 1.87
79. D(H 18,O 9,C 8,C 7) -177.80 0.000425 -0.33 -178.13
80. D(C 12,C 10,C 8,C 7) 0.87 0.000104 -0.16 0.71
81. D(O 11,C 10,C 8,O 9) -0.76 0.000456 -1.59 -2.34
82. D(O 11,C 10,C 8,C 7) 178.61 0.000188 -0.93 177.68
83. D(C 12,C 10,C 8,O 9) -178.50 0.000373 -0.81 -179.31
84. D(H 19,O 11,C 10,C 12) -65.79 -0.002139 9.64 -56.15
85. D(H 19,O 11,C 10,C 8) 116.53 -0.002266 10.44 126.98
86. D(H 20,C 12,C 10,O 11) 1.27 -0.000156 0.48 1.74
87. D(H 20,C 12,C 10,C 8) 178.85 0.000100 -0.36 178.49
88. D(C 5,C 12,C 10,O 11) -178.58 -0.000188 0.54 -178.04
89. D(C 5,C 12,C 10,C 8) -1.00 0.000068 -0.30 -1.30
90. D(H 20,C 12,C 5,C 6) -179.42 -0.000192 0.57 -178.85
91. D(H 20,C 12,C 5,C 4) 0.41 -0.000096 0.27 0.68
92. D(C 10,C 12,C 5,C 6) 0.42 -0.000163 0.50 0.93
93. D(C 10,C 12,C 5,C 4) -179.75 -0.000067 0.20 -179.54
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.652 %)
Internal coordinates : 0.000 s ( 1.974 %)
B/P matrices and projection : 0.001 s (56.487 %)
Hessian update/contruction : 0.000 s ( 7.776 %)
Making the step : 0.000 s (19.823 %)
Converting the step to Cartesian: 0.000 s ( 2.538 %)
Storing new data : 0.000 s ( 0.685 %)
Checking convergence : 0.000 s ( 0.806 %)
Final printing : 0.000 s ( 8.219 %)
Total time : 0.002 s
Time for energy+gradient : 6.099 s
Time for complete geometry iter : 6.892 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.253365 0.642053 -0.443677
C -3.791634 -0.625753 -0.225838
O -4.540885 -1.584272 -0.115545
C -2.319151 -0.702319 -0.148542
C -1.482677 0.364050 -0.292532
C -0.028269 0.365503 -0.230610
C 0.670128 1.586799 -0.415910
C 2.065796 1.650968 -0.377385
C 2.810970 0.481376 -0.137159
O 4.159114 0.500643 -0.087229
C 2.125486 -0.749274 0.057748
O 2.941788 -1.855664 0.238145
C 0.736326 -0.809004 -0.001227
H -5.230187 0.543658 -0.446480
H -1.943972 -1.720832 0.035578
H -1.950455 1.345667 -0.478918
H 0.091868 2.505545 -0.598382
H 2.604139 2.599092 -0.520743
H 4.411756 -0.440922 0.060837
H 2.670246 -2.308285 1.059134
H 0.252976 -1.789030 0.130926
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.037695 1.213304 -0.838428
1 C 6.0000 0 12.011 -7.165151 -1.182503 -0.426772
2 O 8.0000 0 15.999 -8.581030 -2.993839 -0.218348
3 C 6.0000 0 12.011 -4.382560 -1.327190 -0.280704
4 C 6.0000 0 12.011 -2.801853 0.687954 -0.552805
5 C 6.0000 0 12.011 -0.053421 0.690701 -0.435789
6 C 6.0000 0 12.011 1.266358 2.998616 -0.785955
7 C 6.0000 0 12.011 3.903788 3.119878 -0.713154
8 C 6.0000 0 12.011 5.311963 0.909669 -0.259193
9 O 8.0000 0 15.999 7.859586 0.946078 -0.164839
10 C 6.0000 0 12.011 4.016587 -1.415923 0.109127
11 O 8.0000 0 15.999 5.559175 -3.506696 0.450029
12 C 6.0000 0 12.011 1.391454 -1.528797 -0.002319
13 H 1.0000 0 1.008 -9.883620 1.027365 -0.843724
14 H 1.0000 0 1.008 -3.673574 -3.251902 0.067232
15 H 1.0000 0 1.008 -3.685826 2.542943 -0.905023
16 H 1.0000 0 1.008 0.173606 4.734794 -1.130779
17 H 1.0000 0 1.008 4.921109 4.911573 -0.984062
18 H 1.0000 0 1.008 8.337011 -0.833221 0.114965
19 H 1.0000 0 1.008 5.046034 -4.362027 2.001474
20 H 1.0000 0 1.008 0.478055 -3.380777 0.247414
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366741317240 0.00000000 0.00000000
O 2 1 0 1.221596708456 122.34592555 0.00000000
C 2 1 3 1.476497470245 113.16379848 179.69105207
C 4 2 1 1.362924387488 124.46918747 359.23765639
C 5 4 2 1.455725839138 127.55094042 180.06724542
C 6 5 4 1.419033911193 119.14508710 179.57665543
C 7 6 5 1.397673398813 121.82804363 180.46703074
C 8 7 6 1.407458021055 119.68554593 359.42054546
O 9 8 7 1.349205765529 121.56596988 180.24121517
C 9 8 7 1.422102770542 119.16395397 0.22532801
O 11 9 8 1.386719215333 115.12029660 177.70026037
C 11 9 8 1.391694366849 120.82892525 0.70957978
H 1 2 3 0.981768699166 104.10023047 1.80910752
H 4 2 1 1.100922304779 113.36512363 179.50041164
H 5 4 2 1.103236064998 116.98659601 0.00000000
H 7 6 5 1.100805871301 118.77823257 0.23990460
H 8 7 6 1.099683813806 121.65691363 180.03806055
H 10 9 8 0.986050478347 104.35544027 181.86244790
H 12 11 9 0.976025157822 108.39986414 126.97168146
H 13 11 9 1.100700528920 118.12882074 178.48047211
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582766785499 0.00000000 0.00000000
O 2 1 0 2.308483225082 122.34592555 0.00000000
C 2 1 3 2.790175856191 113.16379848 179.69105207
C 4 2 1 2.575553833594 124.46918747 359.23765639
C 5 4 2 2.750923162043 127.55094042 180.06724542
C 6 5 4 2.681585466901 119.14508710 179.57665543
C 7 6 5 2.641219948424 121.82804363 180.46703074
C 8 7 6 2.659710204784 119.68554593 359.42054546
O 9 8 7 2.549629395157 121.56596988 180.24121517
C 9 8 7 2.687384770615 119.16395397 0.22532801
O 11 9 8 2.620519541625 115.12029660 177.70026037
C 11 9 8 2.629921215465 120.82892525 0.70957978
H 1 2 3 1.855273968279 104.10023047 1.80910752
H 4 2 1 2.080441650758 113.36512363 179.50041164
H 5 4 2 2.084814023911 116.98659601 0.00000000
H 7 6 5 2.080221623372 118.77823257 0.23990460
H 8 7 6 2.078101242000 121.65691363 180.03806055
H 10 9 8 1.863365358298 104.35544027 181.86244790
H 12 11 9 1.844420248101 108.39986414 126.97168146
H 13 11 9 2.080022555121 118.12882074 178.48047211
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4224
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10827
la=0 lb=0: 1252 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 493 shell pairs
la=2 lb=0: 540 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.495466193019 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.301e-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 ... 104062
Total number of batches ... 1636
Average number of points per batch ... 63
Average number of grid points per atom ... 4955
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4613931174935715 0.00e+00 1.02e-03 1.47e-02 2.89e-02 0.700 0.2
2 -647.4628394478588689 -1.45e-03 9.13e-04 1.31e-02 2.12e-02 0.700 0.2
***Turning on AO-DIIS***
3 -647.4639153919761156 -1.08e-03 6.94e-04 9.45e-03 1.51e-02 0.700 0.2
4 -647.4646638185083702 -7.48e-04 1.68e-03 2.24e-02 1.07e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4664064360188149 -1.74e-03 8.99e-05 9.63e-04 6.61e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -647.4664065048852990 -6.89e-08 1.85e-04 2.94e-03 3.43e-04 0.2
7 -647.4663890835304301 1.74e-05 1.42e-04 2.31e-03 1.08e-03 0.2
8 -647.4664087539274533 -1.97e-05 3.67e-05 3.41e-04 5.78e-05 0.2
9 -647.4664082890112695 4.65e-07 2.57e-05 2.88e-04 1.45e-04 0.2
10 -647.4664088472336516 -5.58e-07 1.11e-05 1.04e-04 1.82e-05 0.2
11 -647.4664087933711016 5.39e-08 7.66e-06 6.95e-05 3.34e-05 0.1
12 -647.4664088575311780 -6.42e-08 2.22e-06 1.68e-05 2.77e-06 0.1
13 -647.4664088596243801 -2.09e-09 1.38e-06 1.18e-05 5.48e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46640885546503 Eh -17618.45669 eV
Components:
Nuclear Repulsion : 716.49546619301850 Eh 19496.83283 eV
Electronic Energy : -1363.96187504848331 Eh -37115.28952 eV
One Electron Energy: -2304.50148554126281 Eh -62708.67347 eV
Two Electron Energy: 940.53961049277939 Eh 25593.38394 eV
Virial components:
Potential Energy : -1289.13856067455026 Eh -35079.24363 eV
Kinetic Energy : 641.67215181908534 Eh 17460.78694 eV
Virial Ratio : 2.00902993377530
DFT components:
N(Alpha) : 46.999995419383 electrons
N(Beta) : 46.999995419383 electrons
N(Total) : 93.999990838766 electrons
E(X) : -82.101662103663 Eh
E(C) : -3.180276878796 Eh
E(XC) : -85.281938982459 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0932e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1845e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3806e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.6093e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.4776e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4382e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022661338
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.489070193029
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000238067 0.000129367 -0.000029807
2 C : -0.000278286 -0.000061975 -0.000000950
3 O : -0.000202930 -0.000163726 0.000016564
4 C : -0.000280296 -0.000146672 0.000012976
5 C : -0.000198682 0.000089526 -0.000022838
6 C : -0.000077928 0.000105760 -0.000022560
7 C : -0.000021415 0.000379729 -0.000066560
8 C : 0.000175693 0.000357606 -0.000056730
9 C : 0.000292251 0.000062330 -0.000003483
10 O : 0.000403072 0.000057518 0.000002059
11 C : 0.000250224 -0.000208599 0.000046424
12 O : 0.000186127 -0.000357531 0.000068003
13 C : 0.000023771 -0.000243947 0.000038166
14 H : -0.000055937 0.000003451 -0.000002241
15 H : -0.000071550 -0.000091416 0.000011595
16 H : -0.000070856 0.000063428 -0.000013525
17 H : -0.000014761 0.000136155 -0.000024088
18 H : 0.000054415 0.000113250 -0.000017859
19 H : 0.000076054 0.000000969 0.000002746
20 H : 0.000043427 -0.000088117 0.000043823
21 H : 0.000005676 -0.000137107 0.000018285
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 ... 0.0011793529
RMS gradient ... 0.0001485845
MAX gradient ... 0.0004030716
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.002949219 0.001224230 -0.001066386
2 C : -0.006207807 -0.001781250 0.001053972
3 O : 0.001171109 0.000186843 -0.000744233
4 C : 0.000261569 0.000042065 0.000069471
5 C : 0.002737415 0.001192119 -0.000283093
6 C : -0.001439295 -0.000446353 -0.000102187
7 C : 0.000489076 0.001347496 -0.000094446
8 C : -0.001259711 0.001540953 -0.000657974
9 C : 0.001109006 -0.002009689 0.001064453
10 O : 0.000588242 0.002464823 0.000309819
11 C : 0.001509442 0.000019492 0.002447174
12 O : -0.001159646 -0.003158565 -0.002996772
13 C : -0.001113858 -0.000045233 -0.001353404
14 H : -0.000628187 -0.000870386 0.000839430
15 H : 0.000225653 -0.000194531 0.000123324
16 H : 0.000067148 0.000151929 -0.000064455
17 H : 0.000061364 0.000069403 0.000028910
18 H : 0.000181545 0.000180709 0.000014179
19 H : -0.001123331 -0.001262814 -0.000623907
20 H : 0.000659471 0.001906102 0.001841441
21 H : 0.000921577 -0.000557342 0.000194685
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000884202 0.0000577858 -0.0004296189
Norm of the Cartesian gradient ... 0.0115090124
RMS gradient ... 0.0014499993
MAX gradient ... 0.0062078072
-------
TIMINGS
-------
Total SCF gradient time .... 0.758 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.055 sec ( 7.3%)
RI-J Coulomb gradient .... 0.219 sec ( 28.9%)
XC gradient .... 0.442 sec ( 58.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.489070193 Eh
Current gradient norm .... 0.011509012 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 .... 0.932815347
Lowest eigenvalues of augmented Hessian:
-0.001331821 0.007346406 0.016407267 0.018769313 0.020354603
Length of the computed step .... 0.386308744
The final length of the internal step .... 0.386308744
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0400583506
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0551567753 RMS(Int)= 0.9192493840
Iter 5: RMS(Cart)= 0.0000339183 RMS(Int)= 0.0000271786
Iter 10: RMS(Cart)= 0.0000000460 RMS(Int)= 0.0000000386
done
Storing new coordinates .... done
The predicted energy change is .... -0.000765287
Previously predicted energy change .... -0.000825207
Actually observed energy change .... -0.001110891
Ratio of predicted to observed change .... 1.346197170
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0011108909 0.0000050000 NO
RMS gradient 0.0008637426 0.0001000000 NO
MAX gradient 0.0026375843 0.0003000000 NO
RMS step 0.0400583506 0.0020000000 NO
MAX step 0.2676268989 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0053 Max(Angles) 1.27
Max(Dihed) 15.33 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) 1.3667 -0.000428 0.0053 1.3721
2. B(O 2,C 1) 1.2216 -0.000929 0.0012 1.2228
3. B(C 3,C 1) 1.4765 0.002638 -0.0008 1.4757
4. B(C 4,C 3) 1.3629 0.002502 -0.0053 1.3576
5. B(C 5,C 4) 1.4557 -0.000574 -0.0004 1.4553
6. B(C 6,C 5) 1.4190 0.001367 -0.0033 1.4158
7. B(C 7,C 6) 1.3977 -0.000127 -0.0003 1.3973
8. B(C 8,C 7) 1.4075 0.002120 -0.0036 1.4039
9. B(O 9,C 8) 1.3492 -0.000529 0.0047 1.3539
10. B(C 10,C 8) 1.4221 0.000675 -0.0004 1.4217
11. B(O 11,C 10) 1.3867 0.000552 0.0029 1.3896
12. B(C 12,C 10) 1.3917 0.000677 -0.0030 1.3887
13. B(C 12,C 5) 1.4201 0.000948 -0.0011 1.4190
14. B(H 13,O 0) 0.9818 0.000711 0.0020 0.9838
15. B(H 14,C 3) 1.1009 0.000280 -0.0004 1.1005
16. B(H 15,C 4) 1.1032 0.000116 -0.0007 1.1025
17. B(H 16,C 6) 1.1008 0.000022 -0.0005 1.1003
18. B(H 17,C 7) 1.0997 0.000244 -0.0012 1.0985
19. B(H 18,O 9) 0.9861 0.000820 0.0024 0.9884
20. B(H 19,O 11) 0.9760 0.000481 0.0010 0.9771
21. B(H 20,C 12) 1.1007 0.000114 -0.0011 1.0996
22. A(C 1,O 0,H 13) 104.10 -0.001735 -0.72 103.38
23. A(O 0,C 1,O 2) 122.35 0.001957 -0.60 121.74
24. A(O 2,C 1,C 3) 124.49 0.000297 0.17 124.66
25. A(O 0,C 1,C 3) 113.16 -0.002256 0.43 113.60
26. A(C 4,C 3,H 14) 122.17 -0.000665 0.37 122.54
27. A(C 1,C 3,C 4) 124.47 0.001030 0.10 124.57
28. A(C 1,C 3,H 14) 113.37 -0.000365 -0.48 112.89
29. A(C 3,C 4,C 5) 127.55 0.000445 0.10 127.65
30. A(C 3,C 4,H 15) 116.99 -0.000092 0.05 117.03
31. A(C 5,C 4,H 15) 115.46 -0.000353 -0.15 115.32
32. A(C 6,C 5,C 12) 117.90 0.000032 0.11 118.00
33. A(C 4,C 5,C 6) 119.15 -0.000335 0.03 119.17
34. A(C 4,C 5,C 12) 122.95 0.000303 -0.13 122.82
35. A(C 5,C 6,C 7) 121.83 -0.000200 0.05 121.87
36. A(C 7,C 6,H 16) 119.39 0.000012 0.01 119.40
37. A(C 5,C 6,H 16) 118.78 0.000188 -0.06 118.72
38. A(C 8,C 7,H 17) 118.65 -0.000095 -0.16 118.50
39. A(C 6,C 7,H 17) 121.66 0.000053 0.12 121.78
40. A(C 6,C 7,C 8) 119.69 0.000043 0.03 119.72
41. A(O 9,C 8,C 10) 119.27 0.000179 -0.54 118.73
42. A(C 7,C 8,C 10) 119.16 0.000218 -0.26 118.90
43. A(C 7,C 8,O 9) 121.57 -0.000396 0.81 122.37
44. A(C 8,O 9,H 18) 104.36 -0.002628 -0.61 103.75
45. A(C 8,C 10,C 12) 120.83 -0.000522 0.41 121.24
46. A(C 8,C 10,O 11) 115.12 0.001683 -1.27 113.85
47. A(O 11,C 10,C 12) 123.98 -0.001173 0.83 124.80
48. A(C 10,O 11,H 19) 108.40 -0.002034 -0.11 108.29
49. A(C 10,C 12,H 20) 118.13 -0.001346 0.76 118.89
50. A(C 5,C 12,H 20) 121.29 0.000919 -0.42 120.87
51. A(C 5,C 12,C 10) 120.58 0.000427 -0.34 120.25
52. D(O 2,C 1,O 0,H 13) 1.81 0.000803 0.30 2.11
53. D(C 3,C 1,O 0,H 13) -178.50 0.000449 1.61 -176.89
54. D(H 14,C 3,C 1,O 0) 179.50 0.000032 0.04 179.54
55. D(C 4,C 3,C 1,O 0) -0.76 0.000012 0.01 -0.75
56. D(C 4,C 3,C 1,O 2) 178.92 -0.000345 1.39 180.32
57. D(H 14,C 3,C 1,O 2) -0.82 -0.000326 1.43 0.61
58. D(C 5,C 4,C 3,C 1) -179.93 -0.000034 0.12 -179.82
59. D(H 15,C 4,C 3,H 14) 179.73 -0.000072 0.13 179.86
60. D(C 5,C 4,C 3,H 14) -0.22 -0.000054 0.07 -0.15
61. D(H 15,C 4,C 3,C 1) 0.01 -0.000052 0.18 0.19
62. D(C 12,C 5,C 4,H 15) -179.89 -0.000031 0.23 -179.66
63. D(C 6,C 5,C 4,H 15) -0.37 -0.000014 0.02 -0.35
64. D(C 12,C 5,C 4,C 3) 0.06 -0.000049 0.29 0.35
65. D(C 6,C 5,C 4,C 3) 179.58 -0.000032 0.07 179.65
66. D(C 7,C 6,C 5,C 4) -179.53 0.000121 -0.32 -179.85
67. D(H 16,C 6,C 5,C 12) 179.78 0.000052 -0.25 179.53
68. D(H 16,C 6,C 5,C 4) 0.24 0.000034 -0.04 0.20
69. D(C 7,C 6,C 5,C 12) 0.01 0.000138 -0.52 -0.52
70. D(H 17,C 7,C 6,H 16) 0.27 -0.000012 0.17 0.44
71. D(C 8,C 7,C 6,H 16) 179.65 0.000033 -0.22 179.43
72. D(C 8,C 7,C 6,C 5) -0.58 -0.000054 0.06 -0.52
73. D(H 17,C 7,C 6,C 5) -179.96 -0.000099 0.45 -179.51
74. D(C 10,C 8,C 7,H 17) 179.63 -0.000068 0.13 179.76
75. D(C 10,C 8,C 7,C 6) 0.23 -0.000113 0.51 0.73
76. D(O 9,C 8,C 7,H 17) -0.36 -0.000112 0.55 0.19
77. D(O 9,C 8,C 7,C 6) -179.76 -0.000157 0.92 -178.84
78. D(H 18,O 9,C 8,C 10) 1.88 0.000659 -1.37 0.51
79. D(H 18,O 9,C 8,C 7) -178.14 0.000703 -1.78 -179.92
80. D(C 12,C 10,C 8,C 7) 0.71 0.000196 -0.58 0.13
81. D(O 11,C 10,C 8,O 9) -2.32 -0.000032 -0.80 -3.12
82. D(O 11,C 10,C 8,C 7) 177.70 -0.000075 -0.40 177.30
83. D(C 12,C 10,C 8,O 9) -179.31 0.000239 -0.98 -180.29
84. D(H 19,O 11,C 10,C 12) -56.14 -0.002277 15.33 -40.81
85. D(H 19,O 11,C 10,C 8) 126.97 -0.002023 15.17 142.14
86. D(H 20,C 12,C 10,O 11) 1.77 0.000107 -0.04 1.73
87. D(H 20,C 12,C 10,C 8) 178.48 -0.000098 0.04 178.52
88. D(C 5,C 12,C 10,O 11) -178.01 0.000090 0.03 -177.98
89. D(C 5,C 12,C 10,C 8) -1.30 -0.000115 0.11 -1.19
90. D(H 20,C 12,C 5,C 6) -178.84 -0.000056 0.50 -178.34
91. D(H 20,C 12,C 5,C 4) 0.68 -0.000041 0.29 0.97
92. D(C 10,C 12,C 5,C 6) 0.93 -0.000045 0.43 1.36
93. D(C 10,C 12,C 5,C 4) -179.55 -0.000030 0.22 -179.33
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.464 %)
Internal coordinates : 0.000 s ( 0.537 %)
B/P matrices and projection : 0.002 s (57.063 %)
Hessian update/contruction : 0.000 s (11.003 %)
Making the step : 0.001 s (22.469 %)
Converting the step to Cartesian: 0.000 s ( 1.927 %)
Storing new data : 0.000 s ( 0.586 %)
Checking convergence : 0.000 s ( 0.512 %)
Final printing : 0.000 s ( 5.392 %)
Total time : 0.004 s
Time for energy+gradient : 6.261 s
Time for complete geometry iter : 6.960 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.255866 0.636952 -0.459139
C -3.779072 -0.627292 -0.220597
O -4.530152 -1.580992 -0.073790
C -2.307266 -0.698008 -0.139633
C -1.475194 0.363158 -0.297043
C -0.021216 0.369637 -0.234873
C 0.672639 1.587483 -0.434541
C 2.067508 1.657869 -0.390106
C 2.814938 0.498176 -0.130462
O 4.166516 0.509145 -0.052689
C 2.129129 -0.731342 0.067075
O 2.970920 -1.820547 0.256757
C 0.743584 -0.801383 0.004808
H -5.232408 0.520778 -0.432043
H -1.937945 -1.715324 0.059754
H -1.942949 1.341519 -0.495882
H 0.091543 2.501390 -0.629081
H 2.603994 2.605080 -0.537575
H 4.398694 -0.433141 0.134744
H 2.568178 -2.406205 0.927153
H 0.254425 -1.776954 0.139353
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.042422 1.203666 -0.867648
1 C 6.0000 0 12.011 -7.141410 -1.185410 -0.416868
2 O 8.0000 0 15.999 -8.560746 -2.987642 -0.139443
3 C 6.0000 0 12.011 -4.360101 -1.319044 -0.263868
4 C 6.0000 0 12.011 -2.787713 0.686270 -0.561331
5 C 6.0000 0 12.011 -0.040092 0.698512 -0.443845
6 C 6.0000 0 12.011 1.271103 2.999909 -0.821163
7 C 6.0000 0 12.011 3.907023 3.132918 -0.737193
8 C 6.0000 0 12.011 5.319462 0.941417 -0.246537
9 O 8.0000 0 15.999 7.873574 0.962144 -0.099567
10 C 6.0000 0 12.011 4.023470 -1.382035 0.126754
11 O 8.0000 0 15.999 5.614225 -3.440335 0.485201
12 C 6.0000 0 12.011 1.405170 -1.514395 0.009085
13 H 1.0000 0 1.008 -9.887818 0.984127 -0.816444
14 H 1.0000 0 1.008 -3.662185 -3.241492 0.112919
15 H 1.0000 0 1.008 -3.671642 2.535104 -0.937080
16 H 1.0000 0 1.008 0.172991 4.726943 -1.188791
17 H 1.0000 0 1.008 4.920835 4.922888 -1.015869
18 H 1.0000 0 1.008 8.312327 -0.818518 0.254630
19 H 1.0000 0 1.008 4.853154 -4.547069 1.752065
20 H 1.0000 0 1.008 0.480793 -3.357957 0.263339
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.372060279192 0.00000000 0.00000000
O 2 1 0 1.222790874466 121.74063275 0.00000000
C 2 1 3 1.475726282894 113.59518712 181.02178359
C 4 2 1 1.357643125315 124.57155235 359.25073975
C 5 4 2 1.455321594660 127.65027953 180.18206222
C 6 5 4 1.415786850553 119.17221997 179.65195829
C 7 6 5 1.397350228262 121.87430785 180.14662790
C 8 7 6 1.403906773642 119.71725569 359.47711794
O 9 8 7 1.353858062997 122.37295648 181.15175865
C 9 8 7 1.421643235438 118.89988120 0.72019763
O 11 9 8 1.389589604127 113.86830648 177.27699079
C 11 9 8 1.388710833387 121.24483201 0.12831645
H 1 2 3 0.983801068128 103.37607532 2.09908513
H 4 2 1 1.100492900025 112.88871004 179.54886300
H 5 4 2 1.102506917607 117.03263762 0.18759175
H 7 6 5 1.100338112659 118.72233340 0.19434771
H 8 7 6 1.098532254596 121.78021007 180.47959340
H 10 9 8 0.988403154714 103.74944041 180.08106196
H 12 11 9 0.977050123518 108.28813228 142.15060305
H 13 11 9 1.099599207391 118.88801343 178.52921130
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.592818166904 0.00000000 0.00000000
O 2 1 0 2.310739871799 121.74063275 0.00000000
C 2 1 3 2.788718523300 113.59518712 181.02178359
C 4 2 1 2.565573694447 124.57155235 359.25073975
C 5 4 2 2.750159250689 127.65027953 180.18206222
C 6 5 4 2.675449411552 119.17221997 179.65195829
C 7 6 5 2.640609244587 121.87430785 180.14662790
C 8 7 6 2.652999319741 119.71725569 359.47711794
O 9 8 7 2.558420963265 122.37295648 181.15175865
C 9 8 7 2.686516375120 118.89988120 0.72019763
O 11 9 8 2.625943790345 113.86830648 177.27699079
C 11 9 8 2.624283154311 121.24483201 0.12831645
H 1 2 3 1.859114589021 103.37607532 2.09908513
H 4 2 1 2.079630193372 112.88871004 179.54886300
H 5 4 2 2.083436135031 117.03263762 0.18759175
H 7 6 5 2.079337687641 118.72233340 0.19434771
H 8 7 6 2.075925110465 121.78021007 180.47959340
H 10 9 8 1.867811272312 103.74944041 180.08106196
H 12 11 9 1.846357152563 108.28813228 142.15060305
H 13 11 9 2.077941359045 118.88801343 178.52921130
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4230
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10832
la=0 lb=0: 1253 shell pairs
la=1 lb=0: 1540 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.863967409335 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.280e-04
Time for diagonalization ... 0.003 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 ... 104044
Total number of batches ... 1636
Average number of points per batch ... 63
Average number of grid points per atom ... 4954
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4570314969101901 0.00e+00 1.33e-03 2.14e-02 4.37e-02 0.700 0.2
2 -647.4600128535447539 -2.98e-03 1.21e-03 1.94e-02 3.18e-02 0.700 0.2
***Turning on AO-DIIS***
3 -647.4622355437910528 -2.22e-03 9.19e-04 1.42e-02 2.31e-02 0.700 0.2
4 -647.4637826049862497 -1.55e-03 2.24e-03 3.39e-02 1.61e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4673828654925956 -3.60e-03 9.44e-05 8.87e-04 5.60e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -647.4673849858739914 -2.12e-06 1.09e-04 1.02e-03 1.24e-04 0.2
7 -647.4673823487499931 2.64e-06 7.13e-05 6.15e-04 2.66e-04 0.1
8 -647.4673863084618688 -3.96e-06 4.42e-05 5.58e-04 7.68e-05 0.1
9 -647.4673855063748533 8.02e-07 3.19e-05 4.16e-04 1.66e-04 0.1
10 -647.4673864610080045 -9.55e-07 1.30e-05 1.33e-04 2.37e-05 0.1
11 -647.4673864015275058 5.95e-08 8.73e-06 1.15e-04 5.90e-05 0.1
12 -647.4673864685047420 -6.70e-08 4.69e-06 3.76e-05 6.47e-06 0.1
13 -647.4673864662423739 2.26e-09 2.88e-06 3.18e-05 1.17e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46738646990673 Eh -17618.48329 eV
Components:
Nuclear Repulsion : 716.86396740933549 Eh 19506.86026 eV
Electronic Energy : -1364.33135387924222 Eh -37125.34356 eV
One Electron Energy: -2305.19433080239696 Eh -62727.52675 eV
Two Electron Energy: 940.86297692315486 Eh 25602.18319 eV
Virial components:
Potential Energy : -1289.14837803178739 Eh -35079.51077 eV
Kinetic Energy : 641.68099156188066 Eh 17461.02748 eV
Virial Ratio : 2.00901755698566
DFT components:
N(Alpha) : 46.999998931709 electrons
N(Beta) : 46.999998931709 electrons
N(Total) : 93.999997863418 electrons
E(X) : -82.102874371662 Eh
E(C) : -3.180543545018 Eh
E(XC) : -85.283417916680 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.2624e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1840e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.8819e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.5987e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1720e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7077e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022684284
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.490070754276
------------------------- --------------------
************************************************************
* 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 : -0.000240525 0.000128318 -0.000033047
2 C : -0.000279184 -0.000062309 -0.000000416
3 O : -0.000203067 -0.000163361 0.000020973
4 C : -0.000279909 -0.000147204 0.000014614
5 C : -0.000198349 0.000088325 -0.000024821
6 C : -0.000077833 0.000105503 -0.000024496
7 C : -0.000021184 0.000378273 -0.000072169
8 C : 0.000174627 0.000357549 -0.000060258
9 C : 0.000292884 0.000063934 -0.000001300
10 O : 0.000400838 0.000054647 0.000009891
11 C : 0.000251390 -0.000205017 0.000048261
12 O : 0.000193608 -0.000350830 0.000065892
13 C : 0.000023854 -0.000243771 0.000039653
14 H : -0.000054320 0.000002949 -0.000001826
15 H : -0.000072163 -0.000091086 0.000013050
16 H : -0.000070940 0.000063276 -0.000014497
17 H : -0.000015050 0.000135995 -0.000026048
18 H : 0.000054229 0.000113714 -0.000018971
19 H : 0.000076204 0.000001120 0.000004018
20 H : 0.000040490 -0.000093882 0.000042264
21 H : 0.000004398 -0.000136142 0.000019231
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 ... 0.0011782416
RMS gradient ... 0.0001484445
MAX gradient ... 0.0004008381
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.002060803 0.004626819 -0.001317642
2 C : -0.001966525 -0.004261805 -0.001412074
3 O : -0.000902849 -0.000113289 0.000319352
4 C : 0.004377439 0.004160422 0.000688421
5 C : -0.000335144 -0.002783615 0.000373547
6 C : -0.000165169 -0.000121912 0.000190354
7 C : 0.001064346 -0.000321028 0.000109254
8 C : -0.002655881 0.000346342 -0.000810798
9 C : -0.001773940 -0.000688374 0.000084997
10 O : 0.004287089 0.003734425 0.000502832
11 C : -0.004361965 0.004590887 0.002399536
12 O : 0.004984568 -0.004435628 -0.004184412
13 C : -0.000564993 0.000171486 -0.001426026
14 H : -0.002192773 -0.001573262 0.001321830
15 H : -0.000395923 -0.000023090 0.000041693
16 H : 0.000408145 -0.000269504 0.000128325
17 H : 0.000101774 -0.000216595 0.000070952
18 H : 0.000130374 -0.000708978 0.000188318
19 H : -0.001942299 -0.003625659 -0.000055486
20 H : -0.000996721 0.001070906 0.002895223
21 H : 0.000839647 0.000441452 -0.000108196
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000872104 0.0000884502 -0.0003462503
Norm of the Cartesian gradient ... 0.0170688036
RMS gradient ... 0.0021504671
MAX gradient ... 0.0049845675
-------
TIMINGS
-------
Total SCF gradient time .... 0.666 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.023 sec ( 3.5%)
RI-J Coulomb gradient .... 0.159 sec ( 23.8%)
XC gradient .... 0.453 sec ( 68.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.490070754 Eh
Current gradient norm .... 0.017068804 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 .... 0.888496609
Lowest eigenvalues of augmented Hessian:
-0.001530822 0.003951196 0.016408096 0.018770364 0.021849587
Length of the computed step .... 0.516471506
The final length of the internal step .... 0.440444393
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0456719560
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0648273243 RMS(Int)= 1.5913301315
Iter 5: RMS(Cart)= 0.0000623758 RMS(Int)= 0.0000493739
Iter 10: RMS(Cart)= 0.0000001423 RMS(Int)= 0.0000001170
done
Storing new coordinates .... done
The predicted energy change is .... 0.067164117
Previously predicted energy change .... -0.000765287
Actually observed energy change .... -0.001000561
Ratio of predicted to observed change .... 1.307432171
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010005612 0.0000050000 NO
RMS gradient 0.0013044347 0.0001000000 NO
MAX gradient 0.0051552770 0.0003000000 NO
RMS step 0.0456719560 0.0020000000 NO
MAX step 0.3000000000 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0041 Max(Angles) 1.10
Max(Dihed) 17.19 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) 1.3721 0.002852 0.0032 1.3753
2. B(O 2,C 1) 1.2228 0.000683 0.0015 1.2243
3. B(C 3,C 1) 1.4757 0.002988 -0.0039 1.4718
4. B(C 4,C 3) 1.3576 -0.002831 -0.0040 1.3536
5. B(C 5,C 4) 1.4553 -0.001059 0.0005 1.4558
6. B(C 6,C 5) 1.4158 -0.000339 -0.0035 1.4123
7. B(C 7,C 6) 1.3974 -0.001286 0.0006 1.3979
8. B(C 8,C 7) 1.4039 0.000263 -0.0041 1.3998
9. B(O 9,C 8) 1.3539 0.002367 0.0035 1.3573
10. B(C 10,C 8) 1.4216 -0.001325 0.0004 1.4220
11. B(O 11,C 10) 1.3896 0.004875 -0.0023 1.3873
12. B(C 12,C 10) 1.3887 -0.000974 -0.0023 1.3864
13. B(C 12,C 5) 1.4190 -0.001044 -0.0006 1.4184
14. B(H 13,O 0) 0.9838 0.002400 0.0003 0.9841
15. B(H 14,C 3) 1.1005 -0.000102 -0.0005 1.0999
16. B(H 15,C 4) 1.1025 -0.000436 -0.0005 1.1020
17. B(H 16,C 6) 1.1003 -0.000245 -0.0003 1.1001
18. B(H 17,C 7) 1.0985 -0.000572 -0.0008 1.0978
19. B(H 18,O 9) 0.9884 0.002986 -0.0006 0.9878
20. B(H 19,O 11) 0.9771 0.001755 -0.0002 0.9768
21. B(H 20,C 12) 1.0996 -0.000779 -0.0004 1.0992
22. A(C 1,O 0,H 13) 103.38 -0.002821 -0.15 103.23
23. A(O 0,C 1,O 2) 121.74 -0.000576 -0.61 121.13
24. A(O 2,C 1,C 3) 124.66 0.000785 0.04 124.69
25. A(O 0,C 1,C 3) 113.60 -0.000228 0.56 114.15
26. A(C 4,C 3,H 14) 122.54 -0.000342 0.40 122.93
27. A(C 1,C 3,C 4) 124.57 0.001474 -0.13 124.45
28. A(C 1,C 3,H 14) 112.89 -0.001132 -0.27 112.62
29. A(C 3,C 4,C 5) 127.65 0.000581 -0.01 127.64
30. A(C 3,C 4,H 15) 117.03 -0.000032 0.05 117.08
31. A(C 5,C 4,H 15) 115.32 -0.000549 -0.03 115.28
32. A(C 6,C 5,C 12) 118.00 -0.000033 0.10 118.11
33. A(C 4,C 5,C 6) 119.17 -0.000170 0.06 119.23
34. A(C 4,C 5,C 12) 122.82 0.000202 -0.17 122.65
35. A(C 5,C 6,C 7) 121.87 0.000138 0.02 121.89
36. A(C 7,C 6,H 16) 119.40 -0.000034 0.02 119.43
37. A(C 5,C 6,H 16) 118.72 -0.000104 -0.04 118.68
38. A(C 8,C 7,H 17) 118.50 -0.000441 -0.09 118.41
39. A(C 6,C 7,H 17) 121.78 0.000536 0.02 121.80
40. A(C 6,C 7,C 8) 119.72 -0.000096 0.06 119.78
41. A(O 9,C 8,C 10) 118.73 -0.002319 -0.20 118.53
42. A(C 7,C 8,C 10) 118.90 -0.000426 -0.22 118.68
43. A(C 7,C 8,O 9) 122.37 0.002744 0.42 122.79
44. A(C 8,O 9,H 18) 103.75 -0.005155 0.45 104.20
45. A(C 8,C 10,C 12) 121.24 0.000620 0.32 121.57
46. A(C 8,C 10,O 11) 113.87 -0.001102 -1.10 112.77
47. A(O 11,C 10,C 12) 124.82 0.000463 0.80 125.62
48. A(C 10,O 11,H 19) 108.29 -0.003111 0.51 108.80
49. A(C 10,C 12,H 20) 118.89 -0.000465 0.85 119.74
50. A(C 5,C 12,H 20) 120.87 0.000673 -0.57 120.30
51. A(C 5,C 12,C 10) 120.24 -0.000208 -0.29 119.96
52. D(O 2,C 1,O 0,H 13) 2.10 0.000342 1.09 3.19
53. D(C 3,C 1,O 0,H 13) -176.88 0.001448 -2.38 -179.26
54. D(H 14,C 3,C 1,O 0) 179.55 -0.000632 2.66 182.20
55. D(C 4,C 3,C 1,O 0) -0.75 -0.000735 2.83 2.08
56. D(C 4,C 3,C 1,O 2) -179.69 0.000425 -0.86 -180.55
57. D(H 14,C 3,C 1,O 2) 0.61 0.000528 -1.03 -0.43
58. D(C 5,C 4,C 3,C 1) -179.82 0.000140 -0.16 -179.98
59. D(H 15,C 4,C 3,H 14) 179.86 -0.000023 0.18 180.04
60. D(C 5,C 4,C 3,H 14) -0.14 0.000026 0.02 -0.13
61. D(H 15,C 4,C 3,C 1) 0.19 0.000091 0.01 0.19
62. D(C 12,C 5,C 4,H 15) -179.66 0.000029 0.18 -179.47
63. D(C 6,C 5,C 4,H 15) -0.35 -0.000069 0.25 -0.11
64. D(C 12,C 5,C 4,C 3) 0.35 -0.000019 0.35 0.70
65. D(C 6,C 5,C 4,C 3) 179.65 -0.000117 0.41 180.06
66. D(C 7,C 6,C 5,C 4) -179.85 0.000105 -0.52 -180.37
67. D(H 16,C 6,C 5,C 12) 179.53 -0.000031 -0.13 179.40
68. D(H 16,C 6,C 5,C 4) 0.19 0.000060 -0.18 0.01
69. D(C 7,C 6,C 5,C 12) -0.52 0.000013 -0.47 -0.98
70. D(H 17,C 7,C 6,H 16) 0.43 0.000053 0.07 0.50
71. D(C 8,C 7,C 6,H 16) 179.43 -0.000066 -0.08 179.35
72. D(C 8,C 7,C 6,C 5) -0.52 -0.000111 0.26 -0.27
73. D(H 17,C 7,C 6,C 5) -179.52 0.000008 0.40 -179.12
74. D(C 10,C 8,C 7,H 17) 179.75 -0.000066 0.23 179.98
75. D(C 10,C 8,C 7,C 6) 0.72 0.000040 0.36 1.08
76. D(O 9,C 8,C 7,H 17) 0.18 0.000037 0.47 0.65
77. D(O 9,C 8,C 7,C 6) -178.85 0.000142 0.60 -178.25
78. D(H 18,O 9,C 8,C 10) 0.51 0.000588 -2.27 -1.76
79. D(H 18,O 9,C 8,C 7) -179.92 0.000493 -2.51 -182.43
80. D(C 12,C 10,C 8,C 7) 0.13 0.000131 -0.78 -0.65
81. D(O 11,C 10,C 8,O 9) -3.14 -0.000341 0.05 -3.09
82. D(O 11,C 10,C 8,C 7) 177.28 -0.000265 0.27 177.55
83. D(C 12,C 10,C 8,O 9) 179.71 0.000055 -0.99 178.72
84. D(H 19,O 11,C 10,C 12) -40.82 -0.002090 17.19 -23.63
85. D(H 19,O 11,C 10,C 8) 142.15 -0.001680 17.19 159.34
86. D(H 20,C 12,C 10,O 11) 1.71 0.000268 -0.57 1.14
87. D(H 20,C 12,C 10,C 8) 178.53 -0.000218 0.47 179.00
88. D(C 5,C 12,C 10,O 11) -178.01 0.000256 -0.46 -178.47
89. D(C 5,C 12,C 10,C 8) -1.19 -0.000230 0.58 -0.60
90. D(H 20,C 12,C 5,C 6) -178.35 0.000144 0.15 -178.20
91. D(H 20,C 12,C 5,C 4) 0.96 0.000046 0.20 1.16
92. D(C 10,C 12,C 5,C 6) 1.36 0.000153 0.03 1.39
93. D(C 10,C 12,C 5,C 4) -179.33 0.000055 0.09 -179.24
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.074 %)
Internal coordinates : 0.000 s ( 1.074 %)
B/P matrices and projection : 0.002 s (51.565 %)
Hessian update/contruction : 0.000 s ( 9.546 %)
Making the step : 0.001 s (21.762 %)
Converting the step to Cartesian: 0.000 s ( 3.284 %)
Storing new data : 0.000 s ( 0.952 %)
Checking convergence : 0.000 s ( 0.829 %)
Final printing : 0.000 s ( 9.791 %)
Total time : 0.003 s
Time for energy+gradient : 5.583 s
Time for complete geometry iter : 6.072 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.255566 0.626403 -0.498242
C -3.767983 -0.619820 -0.181054
O -4.520222 -1.573640 -0.028441
C -2.299702 -0.691082 -0.107790
C -1.471994 0.364758 -0.287648
C -0.017264 0.373712 -0.231485
C 0.673796 1.586307 -0.447098
C 2.068943 1.659865 -0.398999
C 2.816748 0.508806 -0.124763
O 4.170757 0.517080 -0.030052
C 2.129327 -0.719540 0.077226
O 2.989129 -1.788599 0.283141
C 0.746132 -0.795054 0.019615
H -5.230804 0.494959 -0.491816
H -1.935730 -1.706107 0.109285
H -1.940808 1.339254 -0.499747
H 0.091339 2.496611 -0.652636
H 2.604073 2.605854 -0.553350
H 4.402734 -0.413466 0.206554
H 2.500591 -2.502679 0.736588
H 0.246500 -1.763622 0.162903
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.041855 1.183729 -0.941541
1 C 6.0000 0 12.011 -7.120455 -1.171290 -0.342142
2 O 8.0000 0 15.999 -8.541981 -2.973749 -0.053745
3 C 6.0000 0 12.011 -4.345807 -1.305955 -0.203694
4 C 6.0000 0 12.011 -2.781665 0.689292 -0.543577
5 C 6.0000 0 12.011 -0.032625 0.706214 -0.437443
6 C 6.0000 0 12.011 1.273289 2.997686 -0.844893
7 C 6.0000 0 12.011 3.909736 3.136691 -0.753999
8 C 6.0000 0 12.011 5.322882 0.961504 -0.235768
9 O 8.0000 0 15.999 7.881589 0.977140 -0.056790
10 C 6.0000 0 12.011 4.023845 -1.359733 0.145936
11 O 8.0000 0 15.999 5.648635 -3.379963 0.535060
12 C 6.0000 0 12.011 1.409986 -1.502435 0.037067
13 H 1.0000 0 1.008 -9.884786 0.935337 -0.929397
14 H 1.0000 0 1.008 -3.657999 -3.224076 0.206519
15 H 1.0000 0 1.008 -3.667595 2.530823 -0.944385
16 H 1.0000 0 1.008 0.172606 4.717911 -1.233303
17 H 1.0000 0 1.008 4.920985 4.924351 -1.045679
18 H 1.0000 0 1.008 8.319962 -0.781338 0.390331
19 H 1.0000 0 1.008 4.725433 -4.729378 1.391950
20 H 1.0000 0 1.008 0.465818 -3.332762 0.307843
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.375287614700 0.00000000 0.00000000
O 2 1 0 1.224307055161 121.12283662 0.00000000
C 2 1 3 1.471833251660 114.14389981 177.49793814
C 4 2 1 1.353605260077 124.44592242 2.06485455
C 5 4 2 1.455840472653 127.63936869 180.01803345
C 6 5 4 1.412246380800 119.23230667 180.05874095
C 7 6 5 1.397912925177 121.89023135 179.65648032
C 8 7 6 1.399769637848 119.77847578 359.71836582
O 9 8 7 1.357343063604 122.79121816 181.71200595
C 9 8 7 1.422033470428 118.67836960 1.03768751
O 11 9 8 1.387280976928 112.77627358 177.41721001
C 11 9 8 1.386452236357 121.56168557 359.43905919
H 1 2 3 0.984076702164 103.22679946 3.21486556
H 4 2 1 1.099943253111 112.61923431 182.19413223
H 5 4 2 1.102005024713 117.07800307 0.19112135
H 7 6 5 1.100070091648 118.68204423 0.00000000
H 8 7 6 1.097763104805 121.80404069 180.84399232
H 10 9 8 0.987782041316 104.19605341 177.57234270
H 12 11 9 0.976828049566 108.80031533 158.91434655
H 13 11 9 1.099221229124 119.73838131 178.92886386
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.598916947157 0.00000000 0.00000000
O 2 1 0 2.313605038082 121.12283662 0.00000000
C 2 1 3 2.781361760436 114.14389981 177.49793814
C 4 2 1 2.557943234980 124.44592242 2.06485455
C 5 4 2 2.751139787993 127.63936869 180.01803345
C 6 5 4 2.668758893334 119.23230667 180.05874095
C 7 6 5 2.641672587653 121.89023135 179.65648032
C 8 7 6 2.645181266112 119.77847578 359.71836582
O 9 8 7 2.565006659989 122.79121816 181.71200595
C 9 8 7 2.687253812379 118.67836960 1.03768751
O 11 9 8 2.621581117192 112.77627358 177.41721001
C 11 9 8 2.620015024477 121.56168557 359.43905919
H 1 2 3 1.859635461862 103.22679946 3.21486556
H 4 2 1 2.078591511233 112.61923431 182.19413223
H 5 4 2 2.082487694912 117.07800307 0.19112135
H 7 6 5 2.078831201333 118.68204423 0.00000000
H 8 7 6 2.074471628005 121.80404069 180.84399232
H 10 9 8 1.866637538092 104.19605341 177.57234270
H 12 11 9 1.845937493612 108.80031533 158.91434655
H 13 11 9 2.077227083636 119.73838131 178.92886386
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4231
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10845
la=0 lb=0: 1256 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.19
MB left = 4086.81
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.425430174623 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.262e-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 ... 104031
Total number of batches ... 1636
Average number of points per batch ... 63
Average number of grid points per atom ... 4954
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4550066744296828 0.00e+00 1.49e-03 3.02e-02 6.17e-02 0.700 0.2
2 -647.4587695175690669 -3.76e-03 1.34e-03 2.71e-02 4.45e-02 0.700 0.2
***Turning on AO-DIIS***
3 -647.4615824263711374 -2.81e-03 1.02e-03 1.98e-02 3.19e-02 0.700 0.2
4 -647.4635434463735919 -1.96e-03 2.47e-03 4.72e-02 2.23e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4681087974589673 -4.57e-03 1.05e-04 1.13e-03 6.82e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -647.4681120557492022 -3.26e-06 1.28e-04 1.17e-03 1.76e-04 0.1
7 -647.4681096300888612 2.43e-06 7.72e-05 8.83e-04 3.04e-04 0.1
8 -647.4681141152528880 -4.49e-06 4.67e-05 4.88e-04 9.65e-05 0.1
9 -647.4681134310307016 6.84e-07 3.02e-05 3.44e-04 2.29e-04 0.1
10 -647.4681142829662122 -8.52e-07 1.71e-05 1.53e-04 2.02e-05 0.1
11 -647.4681142171492638 6.58e-08 1.02e-05 1.03e-04 4.20e-05 0.1
12 -647.4681143024109815 -8.53e-08 7.06e-06 6.55e-05 1.19e-05 0.2
13 -647.4681142907380718 1.17e-08 4.25e-06 4.51e-05 1.96e-05 0.2
14 -647.4681143035667219 -1.28e-08 2.07e-06 1.66e-05 2.70e-06 0.2
15 -647.4681143038218352 -2.55e-10 1.15e-06 9.15e-06 3.88e-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 : -647.46811430487571 Eh -17618.50310 eV
Components:
Nuclear Repulsion : 717.42543017462265 Eh 19522.13844 eV
Electronic Energy : -1364.89354447949836 Eh -37140.64154 eV
One Electron Energy: -2306.29240993763869 Eh -62757.40700 eV
Two Electron Energy: 941.39886545814022 Eh 25616.76546 eV
Virial components:
Potential Energy : -1289.16886707987715 Eh -35080.06831 eV
Kinetic Energy : 641.70075277500155 Eh 17461.56521 eV
Virial Ratio : 2.00898761845757
DFT components:
N(Alpha) : 46.999994730665 electrons
N(Beta) : 46.999994730665 electrons
N(Total) : 93.999989461331 electrons
E(X) : -82.108308508823 Eh
E(C) : -3.180983389249 Eh
E(XC) : -85.289291898071 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.5511e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.1528e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1466e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.8228e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.8835e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.4744e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022709725
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.490824029389
------------------------- --------------------
************************************************************
* 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 : -0.000241624 0.000126560 -0.000040605
2 C : -0.000280351 -0.000061939 0.000002320
3 O : -0.000203415 -0.000163047 0.000025095
4 C : -0.000279957 -0.000146919 0.000020539
5 C : -0.000198480 0.000088073 -0.000023876
6 C : -0.000077088 0.000105527 -0.000025850
7 C : -0.000020626 0.000377050 -0.000077916
8 C : 0.000174030 0.000356847 -0.000064299
9 C : 0.000293144 0.000064472 0.000000087
10 O : 0.000399396 0.000054259 0.000015123
11 C : 0.000251806 -0.000202511 0.000049031
12 O : 0.000200965 -0.000344274 0.000066965
13 C : 0.000024155 -0.000243823 0.000041783
14 H : -0.000053720 0.000002498 -0.000002783
15 H : -0.000072990 -0.000090557 0.000015833
16 H : -0.000071181 0.000063163 -0.000015187
17 H : -0.000015181 0.000135818 -0.000028064
18 H : 0.000054225 0.000113873 -0.000020201
19 H : 0.000076405 0.000000618 0.000005052
20 H : 0.000037445 -0.000100857 0.000035865
21 H : 0.000003039 -0.000134832 0.000021088
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 ... 0.0011778082
RMS gradient ... 0.0001483899
MAX gradient ... 0.0003993964
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000092765 0.005065160 -0.004057294
2 C : 0.003774335 -0.002642064 0.006989507
3 O : -0.002461635 -0.000992775 -0.002492380
4 C : 0.006368118 0.005908975 -0.002098055
5 C : -0.003771072 -0.005771212 0.000752393
6 C : 0.001494842 0.000413601 0.000776878
7 C : 0.001124379 -0.002136101 0.000346624
8 C : -0.002859587 -0.001338658 -0.000533642
9 C : -0.003750931 0.000952444 -0.001102360
10 O : 0.006363356 0.002785594 0.000253532
11 C : -0.008871166 0.007112162 0.001301225
12 O : 0.008547659 -0.003176277 -0.003184288
13 C : 0.000175162 0.000345037 -0.001038541
14 H : -0.002608003 -0.001469250 0.000985954
15 H : -0.000876208 0.000112947 -0.000267793
16 H : 0.000568758 -0.000555521 0.000187394
17 H : 0.000045958 -0.000412466 0.000092512
18 H : 0.000058621 -0.001293916 0.000322377
19 H : -0.001691684 -0.004021893 0.001111378
20 H : -0.001731101 -0.000059130 0.002109443
21 H : 0.000192965 0.001173343 -0.000454865
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000837122 0.0000481455 -0.0003777332
Norm of the Cartesian gradient ... 0.0246048013
RMS gradient ... 0.0030999136
MAX gradient ... 0.0088711660
-------
TIMINGS
-------
Total SCF gradient time .... 0.800 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.041 sec ( 5.2%)
RI-J Coulomb gradient .... 0.179 sec ( 22.4%)
XC gradient .... 0.542 sec ( 67.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.490824029 Eh
Current gradient norm .... 0.024604801 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 .... 0.943530309
Lowest eigenvalues of augmented Hessian:
-0.001307890 0.003302348 0.016405817 0.018779712 0.022003275
Length of the computed step .... 0.351113485
The final length of the internal step .... 0.351113485
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0364087724
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0454865987 RMS(Int)= 1.1260377182
Iter 5: RMS(Cart)= 0.0000151182 RMS(Int)= 0.0000119219
done
Storing new coordinates .... done
The predicted energy change is .... -0.000734564
Previously predicted energy change .... 0.067164117
Actually observed energy change .... -0.000753275
Ratio of predicted to observed change .... 0.011215440
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007532751 0.0000050000 NO
RMS gradient 0.0019585642 0.0001000000 NO
MAX gradient 0.0072874746 0.0003000000 NO
RMS step 0.0364087724 0.0020000000 NO
MAX step 0.2465158345 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0070 Max(Angles) 1.30
Max(Dihed) 14.12 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) 1.3753 0.004917 -0.0012 1.3741
2. B(O 2,C 1) 1.2243 0.001978 0.0009 1.2252
3. B(C 3,C 1) 1.4718 0.001310 -0.0043 1.4676
4. B(C 4,C 3) 1.3536 -0.007287 0.0003 1.3539
5. B(C 5,C 4) 1.4558 -0.000900 0.0010 1.4568
6. B(C 6,C 5) 1.4122 -0.002109 -0.0016 1.4106
7. B(C 7,C 6) 1.3979 -0.001740 0.0013 1.3992
8. B(C 8,C 7) 1.3998 -0.001993 -0.0020 1.3977
9. B(O 9,C 8) 1.3573 0.004748 -0.0003 1.3570
10. B(C 10,C 8) 1.4220 -0.003007 0.0017 1.4237
11. B(O 11,C 10) 1.3873 0.006557 -0.0070 1.3803
12. B(C 12,C 10) 1.3865 -0.002118 -0.0002 1.3863
13. B(C 12,C 5) 1.4184 -0.002826 0.0007 1.4191
14. B(H 13,O 0) 0.9841 0.002788 -0.0017 0.9824
15. B(H 14,C 3) 1.0999 -0.000445 -0.0003 1.0996
16. B(H 15,C 4) 1.1020 -0.000770 0.0000 1.1020
17. B(H 16,C 6) 1.1001 -0.000382 0.0001 1.1001
18. B(H 17,C 7) 1.0978 -0.001131 0.0001 1.0979
19. B(H 18,O 9) 0.9878 0.003654 -0.0035 0.9843
20. B(H 19,O 11) 0.9768 0.001886 -0.0012 0.9756
21. B(H 20,C 12) 1.0992 -0.001182 0.0005 1.0997
22. A(C 1,O 0,H 13) 103.23 -0.002438 0.49 103.72
23. A(O 0,C 1,O 2) 121.12 -0.003183 -0.20 120.92
24. A(O 2,C 1,C 3) 124.68 0.000884 -0.13 124.55
25. A(O 0,C 1,C 3) 114.14 0.002185 0.29 114.44
26. A(C 4,C 3,H 14) 122.93 0.000246 0.18 123.12
27. A(C 1,C 3,C 4) 124.45 0.001130 -0.28 124.17
28. A(C 1,C 3,H 14) 112.62 -0.001375 0.10 112.71
29. A(C 3,C 4,C 5) 127.64 0.000342 -0.10 127.53
30. A(C 3,C 4,H 15) 117.08 0.000108 0.01 117.09
31. A(C 5,C 4,H 15) 115.28 -0.000450 0.09 115.38
32. A(C 6,C 5,C 12) 118.11 -0.000151 0.06 118.17
33. A(C 4,C 5,C 6) 119.23 0.000170 0.04 119.28
34. A(C 4,C 5,C 12) 122.65 -0.000021 -0.11 122.55
35. A(C 5,C 6,C 7) 121.89 0.000547 -0.06 121.83
36. A(C 7,C 6,H 16) 119.43 -0.000080 0.03 119.46
37. A(C 5,C 6,H 16) 118.68 -0.000467 0.03 118.71
38. A(C 8,C 7,H 17) 118.41 -0.000663 0.05 118.46
39. A(C 6,C 7,H 17) 121.80 0.000786 -0.11 121.69
40. A(C 6,C 7,C 8) 119.78 -0.000128 0.06 119.84
41. A(O 9,C 8,C 10) 118.53 -0.003650 0.31 118.84
42. A(C 7,C 8,C 10) 118.68 -0.001245 -0.01 118.67
43. A(C 7,C 8,O 9) 122.79 0.004892 -0.31 122.48
44. A(C 8,O 9,H 18) 104.20 -0.004872 1.30 105.50
45. A(C 8,C 10,C 12) 121.56 0.001972 -0.04 121.53
46. A(C 8,C 10,O 11) 112.78 -0.004450 -0.17 112.61
47. A(O 11,C 10,C 12) 125.63 0.002461 0.24 125.87
48. A(C 10,O 11,H 19) 108.80 -0.002579 0.88 109.68
49. A(C 10,C 12,H 20) 119.74 0.000919 0.44 120.18
50. A(C 5,C 12,H 20) 120.30 0.000084 -0.41 119.89
51. A(C 5,C 12,C 10) 119.96 -0.001003 -0.03 119.93
52. D(O 2,C 1,O 0,H 13) 3.21 0.001965 -3.63 -0.41
53. D(C 3,C 1,O 0,H 13) -179.29 -0.000746 0.39 -178.90
54. D(H 14,C 3,C 1,O 0) -177.81 0.001571 -1.84 -179.64
55. D(C 4,C 3,C 1,O 0) 2.06 0.001494 -1.61 0.45
56. D(C 4,C 3,C 1,O 2) 179.46 -0.001444 2.65 182.11
57. D(H 14,C 3,C 1,O 2) -0.41 -0.001367 2.43 2.02
58. D(C 5,C 4,C 3,C 1) -179.98 -0.000041 -0.07 -180.05
59. D(H 15,C 4,C 3,H 14) -179.95 -0.000047 0.17 -179.78
60. D(C 5,C 4,C 3,H 14) -0.12 -0.000127 0.17 0.05
61. D(H 15,C 4,C 3,C 1) 0.19 0.000039 -0.07 0.12
62. D(C 12,C 5,C 4,H 15) -179.47 0.000051 0.02 -179.44
63. D(C 6,C 5,C 4,H 15) -0.11 -0.000155 0.44 0.33
64. D(C 12,C 5,C 4,C 3) 0.70 0.000129 0.02 0.72
65. D(C 6,C 5,C 4,C 3) -179.94 -0.000077 0.44 -179.50
66. D(C 7,C 6,C 5,C 4) 179.66 0.000031 -0.39 179.27
67. D(H 16,C 6,C 5,C 12) 179.40 -0.000120 0.12 179.52
68. D(H 16,C 6,C 5,C 4) 0.01 0.000075 -0.27 -0.26
69. D(C 7,C 6,C 5,C 12) -0.96 -0.000165 0.00 -0.96
70. D(H 17,C 7,C 6,H 16) 0.49 0.000128 -0.15 0.34
71. D(C 8,C 7,C 6,H 16) 179.36 -0.000183 0.21 179.57
72. D(C 8,C 7,C 6,C 5) -0.28 -0.000137 0.33 0.05
73. D(H 17,C 7,C 6,C 5) -179.16 0.000175 -0.03 -179.18
74. D(C 10,C 8,C 7,H 17) 179.95 -0.000059 0.20 180.15
75. D(C 10,C 8,C 7,C 6) 1.04 0.000226 -0.15 0.88
76. D(O 9,C 8,C 7,H 17) 0.62 0.000249 -0.01 0.62
77. D(O 9,C 8,C 7,C 6) -178.29 0.000534 -0.36 -178.65
78. D(H 18,O 9,C 8,C 10) -1.75 -0.000103 -1.07 -2.82
79. D(H 18,O 9,C 8,C 7) 177.57 -0.000395 -0.85 176.72
80. D(C 12,C 10,C 8,C 7) -0.56 -0.000045 -0.38 -0.94
81. D(O 11,C 10,C 8,O 9) -3.23 -0.000741 1.31 -1.92
82. D(O 11,C 10,C 8,C 7) 177.42 -0.000504 1.09 178.51
83. D(C 12,C 10,C 8,O 9) 178.79 -0.000282 -0.16 178.64
84. D(H 19,O 11,C 10,C 12) -23.21 -0.001469 14.12 -9.08
85. D(H 19,O 11,C 10,C 8) 158.91 -0.000967 12.61 171.53
86. D(H 20,C 12,C 10,O 11) 1.22 0.000379 -0.87 0.35
87. D(H 20,C 12,C 10,C 8) 178.93 -0.000288 0.70 179.63
88. D(C 5,C 12,C 10,O 11) -178.40 0.000422 -0.83 -179.23
89. D(C 5,C 12,C 10,C 8) -0.69 -0.000244 0.74 0.05
90. D(H 20,C 12,C 5,C 6) -178.19 0.000374 -0.51 -178.70
91. D(H 20,C 12,C 5,C 4) 1.17 0.000173 -0.10 1.07
92. D(C 10,C 12,C 5,C 6) 1.43 0.000333 -0.54 0.89
93. D(C 10,C 12,C 5,C 4) -179.21 0.000132 -0.13 -179.34
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.794 %)
Internal coordinates : 0.000 s ( 0.926 %)
B/P matrices and projection : 0.001 s (40.520 %)
Hessian update/contruction : 0.000 s ( 9.877 %)
Making the step : 0.001 s (29.277 %)
Converting the step to Cartesian: 0.000 s ( 3.748 %)
Storing new data : 0.000 s ( 0.926 %)
Checking convergence : 0.000 s ( 1.102 %)
Final printing : 0.000 s (12.743 %)
Total time : 0.002 s
Time for energy+gradient : 5.909 s
Time for complete geometry iter : 6.465 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.252853 0.625279 -0.492586
C -3.760922 -0.621911 -0.191350
O -4.516365 -1.563904 0.016360
C -2.297366 -0.694695 -0.110953
C -1.471917 0.361226 -0.302331
C -0.016488 0.372881 -0.239428
C 0.673814 1.583258 -0.459360
C 2.069553 1.658747 -0.396814
C 2.816020 0.512175 -0.110806
O 4.169251 0.529527 -0.011212
C 2.128180 -0.717611 0.092579
O 2.986039 -1.771933 0.332644
C 0.745294 -0.793271 0.031761
H -5.227093 0.498963 -0.487582
H -1.934835 -1.705692 0.124929
H -1.942555 1.331237 -0.530422
H 0.092177 2.491076 -0.678155
H 2.603770 2.604697 -0.555533
H 4.425756 -0.385104 0.246536
H 2.473568 -2.558833 0.597301
H 0.236969 -1.756111 0.186614
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.036727 1.181606 -0.930852
1 C 6.0000 0 12.011 -7.107112 -1.175242 -0.361599
2 O 8.0000 0 15.999 -8.534692 -2.955351 0.030915
3 C 6.0000 0 12.011 -4.341393 -1.312784 -0.209671
4 C 6.0000 0 12.011 -2.781519 0.682618 -0.571323
5 C 6.0000 0 12.011 -0.031158 0.704643 -0.452453
6 C 6.0000 0 12.011 1.273324 2.991923 -0.868064
7 C 6.0000 0 12.011 3.910888 3.134577 -0.749870
8 C 6.0000 0 12.011 5.321506 0.967871 -0.209393
9 O 8.0000 0 15.999 7.878743 1.000661 -0.021188
10 C 6.0000 0 12.011 4.021678 -1.356088 0.174948
11 O 8.0000 0 15.999 5.642795 -3.348469 0.628606
12 C 6.0000 0 12.011 1.408401 -1.499064 0.060019
13 H 1.0000 0 1.008 -9.877774 0.942904 -0.921396
14 H 1.0000 0 1.008 -3.656308 -3.223291 0.236081
15 H 1.0000 0 1.008 -3.670898 2.515673 -1.002352
16 H 1.0000 0 1.008 0.174190 4.707452 -1.281526
17 H 1.0000 0 1.008 4.920412 4.922164 -1.049805
18 H 1.0000 0 1.008 8.363467 -0.727742 0.465885
19 H 1.0000 0 1.008 4.674366 -4.835493 1.128735
20 H 1.0000 0 1.008 0.447807 -3.318568 0.352648
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.374126096579 0.00000000 0.00000000
O 2 1 0 1.225230070585 120.94679248 0.00000000
C 2 1 3 1.467567826272 114.45887741 181.56973565
C 4 2 1 1.353869375240 124.16689052 0.46318363
C 5 4 2 1.456833481431 127.53493011 179.94732126
C 6 5 4 1.410637689605 119.27590750 180.49754955
C 7 6 5 1.399177241551 121.83507182 179.26659337
C 8 7 6 1.397726555234 119.84363876 0.05909008
O 9 8 7 1.357002074971 122.48661449 181.32352635
C 9 8 7 1.423679074559 118.67224178 0.87583743
O 11 9 8 1.380270809654 112.60580063 178.46846063
C 11 9 8 1.386289453429 121.52247677 359.06260565
H 1 2 3 0.982407318703 103.72148864 359.56151883
H 4 2 1 1.099628833660 112.71410049 180.36999232
H 5 4 2 1.102019972223 117.08917871 0.11611583
H 7 6 5 1.100139764228 118.70669322 359.73865016
H 8 7 6 1.097907947900 121.69547075 180.80629198
H 10 9 8 0.984265977620 105.49881591 176.72496081
H 12 11 9 0.975643585852 109.68207753 171.53518468
H 13 11 9 1.099742905911 120.17829822 179.64353562
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.596721996008 0.00000000 0.00000000
O 2 1 0 2.315349284450 120.94679248 0.00000000
C 2 1 3 2.773301274609 114.45887741 181.56973565
C 4 2 1 2.558442340307 124.16689052 0.46318363
C 5 4 2 2.753016302631 127.53493011 179.94732126
C 6 5 4 2.665718907541 119.27590750 180.49754955
C 7 6 5 2.644061799347 121.83507182 179.26659337
C 8 7 6 2.641320399501 119.84363876 0.05909008
O 9 8 7 2.564362284857 122.48661449 181.32352635
C 9 8 7 2.690363553512 118.67224178 0.87583743
O 11 9 8 2.608333820892 112.60580063 178.46846063
C 11 9 8 2.619707409325 121.52247677 359.06260565
H 1 2 3 1.856480784308 103.72148864 359.56151883
H 4 2 1 2.077997344581 112.71410049 180.36999232
H 5 4 2 2.082515941613 117.08917871 0.11611583
H 7 6 5 2.078962863427 118.70669322 359.73865016
H 8 7 6 2.074745341786 121.69547075 180.80629198
H 10 9 8 1.859993140638 105.49881591 176.72496081
H 12 11 9 1.843699181576 109.68207753 171.53518468
H 13 11 9 2.078212909895 120.17829822 179.64353562
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4232
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10849
la=0 lb=0: 1256 shell pairs
la=1 lb=0: 1539 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.19
MB left = 4086.81
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.777730614105 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.257e-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 ... 104038
Total number of batches ... 1637
Average number of points per batch ... 63
Average number of grid points per atom ... 4954
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4605980880181733 0.00e+00 1.19e-03 2.61e-02 5.30e-02 0.700 0.2
2 -647.4629645849189501 -2.37e-03 1.05e-03 2.33e-02 3.84e-02 0.700 0.1
***Turning on AO-DIIS***
3 -647.4647351017471237 -1.77e-03 7.88e-04 1.69e-02 2.71e-02 0.700 0.1
4 -647.4659708409670884 -1.24e-03 1.92e-03 4.02e-02 1.91e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4688428371479176 -2.87e-03 9.68e-05 1.05e-03 6.87e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -647.4688432997526206 -4.63e-07 2.00e-04 3.14e-03 3.19e-04 0.2
7 -647.4688235856777965 1.97e-05 1.52e-04 2.47e-03 1.06e-03 0.2
8 -647.4688459324987662 -2.23e-05 3.87e-05 4.11e-04 7.66e-05 0.2
9 -647.4688453315637844 6.01e-07 2.70e-05 2.72e-04 1.72e-04 0.1
10 -647.4688460660016744 -7.34e-07 1.07e-05 9.90e-05 1.41e-05 0.1
11 -647.4688460230212286 4.30e-08 7.55e-06 7.99e-05 3.46e-05 0.1
12 -647.4688460764970159 -5.35e-08 2.94e-06 3.88e-05 6.68e-06 0.1
13 -647.4688460715805149 4.92e-09 1.88e-06 2.81e-05 1.42e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46884607776735 Eh -17618.52301 eV
Components:
Nuclear Repulsion : 717.77773061410528 Eh 19531.72502 eV
Electronic Energy : -1365.24657669187263 Eh -37150.24803 eV
One Electron Energy: -2307.01019764266266 Eh -62776.93900 eV
Two Electron Energy: 941.76362095079003 Eh 25626.69096 eV
Virial components:
Potential Energy : -1289.18240938001259 Eh -35080.43681 eV
Kinetic Energy : 641.71356330224523 Eh 17461.91380 eV
Virial Ratio : 2.00896861638066
DFT components:
N(Alpha) : 47.000001612417 electrons
N(Beta) : 47.000001612417 electrons
N(Total) : 94.000003224835 electrons
E(X) : -82.114038559174 Eh
E(C) : -3.181284936240 Eh
E(XC) : -85.295323495413 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.9165e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8064e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8822e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.8739e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4178e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3785e-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: 13.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022719643
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.491565721230
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000241087 0.000126761 -0.000040453
2 C : -0.000280812 -0.000062168 0.000001219
3 O : -0.000203852 -0.000162307 0.000030168
4 C : -0.000280064 -0.000147890 0.000018890
5 C : -0.000198705 0.000086988 -0.000029816
6 C : -0.000076088 0.000105443 -0.000029164
7 C : -0.000020297 0.000376586 -0.000082403
8 C : 0.000174230 0.000356095 -0.000065517
9 C : 0.000292996 0.000064725 0.000002794
10 O : 0.000399568 0.000057969 0.000017259
11 C : 0.000251358 -0.000202027 0.000052092
12 O : 0.000202766 -0.000341352 0.000074434
13 C : 0.000025267 -0.000243970 0.000044890
14 H : -0.000054545 0.000002612 -0.000002682
15 H : -0.000073479 -0.000090546 0.000016687
16 H : -0.000071423 0.000062748 -0.000016947
17 H : -0.000015136 0.000135564 -0.000029621
18 H : 0.000054327 0.000113625 -0.000020490
19 H : 0.000076554 -0.000000114 0.000005901
20 H : 0.000035767 -0.000105139 0.000028945
21 H : 0.000002656 -0.000133604 0.000023816
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 ... 0.0011785826
RMS gradient ... 0.0001484874
MAX gradient ... 0.0003995684
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.002382321 0.004096052 -0.000055733
2 C : 0.008200857 -0.002951098 -0.002890831
3 O : -0.003009394 -0.000257952 0.001501392
4 C : 0.004509281 0.005150878 0.000409025
5 C : -0.005053028 -0.005255215 0.001153025
6 C : 0.002363937 0.000866541 0.000290040
7 C : 0.000508035 -0.002856594 0.000348160
8 C : -0.001526189 -0.002178653 0.000157028
9 C : -0.003426501 0.002306161 -0.001398727
10 O : 0.005202547 0.000310912 0.000189294
11 C : -0.008419071 0.005729395 -0.000545395
12 O : 0.006111325 -0.000947571 -0.001174836
13 C : 0.000990984 -0.000150206 -0.000109908
14 H : -0.001556878 -0.000654471 0.000151500
15 H : -0.000956757 0.000190904 -0.000156994
16 H : 0.000452921 -0.000486183 0.000265794
17 H : -0.000049873 -0.000392156 0.000040158
18 H : -0.000031246 -0.001125446 0.000276487
19 H : -0.000476253 -0.002024966 0.001310182
20 H : -0.000862728 -0.000609687 0.000778315
21 H : -0.000589649 0.001239356 -0.000537974
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000692227 0.0000780234 -0.0004258604
Norm of the Cartesian gradient ... 0.0211753447
RMS gradient ... 0.0026678427
MAX gradient ... 0.0084190709
-------
TIMINGS
-------
Total SCF gradient time .... 0.731 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.039 sec ( 5.4%)
RI-J Coulomb gradient .... 0.224 sec ( 30.6%)
XC gradient .... 0.436 sec ( 59.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.491565721 Eh
Current gradient norm .... 0.021175345 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 .... 0.992463922
Lowest eigenvalues of augmented Hessian:
-0.000863155 0.003764854 0.016406011 0.018761022 0.021474955
Length of the computed step .... 0.123467657
The final length of the internal step .... 0.123467657
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0128029997
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0229848919 RMS(Int)= 1.1254295007
done
Storing new coordinates .... done
The predicted energy change is .... -0.000438157
Previously predicted energy change .... -0.000734564
Actually observed energy change .... -0.000741692
Ratio of predicted to observed change .... 1.009703683
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007416918 0.0000050000 NO
RMS gradient 0.0017552503 0.0001000000 NO
MAX gradient 0.0074090825 0.0003000000 NO
RMS step 0.0128029997 0.0020000000 NO
MAX step 0.0637617028 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0070 Max(Angles) 1.11
Max(Dihed) 3.65 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) 1.3741 0.004505 -0.0052 1.3689
2. B(O 2,C 1) 1.2252 0.002311 -0.0007 1.2245
3. B(C 3,C 1) 1.4676 -0.001168 -0.0008 1.4668
4. B(C 4,C 3) 1.3539 -0.007409 0.0049 1.3587
5. B(C 5,C 4) 1.4568 -0.000221 0.0006 1.4574
6. B(C 6,C 5) 1.4106 -0.002750 0.0017 1.4124
7. B(C 7,C 6) 1.3992 -0.001150 0.0012 1.4004
8. B(C 8,C 7) 1.3977 -0.003025 0.0017 1.3995
9. B(O 9,C 8) 1.3570 0.004801 -0.0050 1.3520
10. B(C 10,C 8) 1.4237 -0.002412 0.0020 1.4257
11. B(O 11,C 10) 1.3803 0.004381 -0.0070 1.3733
12. B(C 12,C 10) 1.3863 -0.002207 0.0021 1.3884
13. B(C 12,C 5) 1.4191 -0.002878 0.0021 1.4211
14. B(H 13,O 0) 0.9824 0.001630 -0.0023 0.9801
15. B(H 14,C 3) 1.0996 -0.000522 0.0003 1.0999
16. B(H 15,C 4) 1.1020 -0.000678 0.0006 1.1027
17. B(H 16,C 6) 1.1001 -0.000304 0.0004 1.1005
18. B(H 17,C 7) 1.0979 -0.001024 0.0011 1.0990
19. B(H 18,O 9) 0.9843 0.002097 -0.0038 0.9805
20. B(H 19,O 11) 0.9756 0.001153 -0.0014 0.9743
21. B(H 20,C 12) 1.0997 -0.000889 0.0011 1.1008
22. A(C 1,O 0,H 13) 103.72 -0.000881 0.67 104.39
23. A(O 0,C 1,O 2) 120.95 -0.003936 0.45 121.39
24. A(O 2,C 1,C 3) 124.57 0.000573 -0.16 124.41
25. A(O 0,C 1,C 3) 114.46 0.003319 -0.25 114.21
26. A(C 4,C 3,H 14) 123.12 0.000772 -0.14 122.97
27. A(C 1,C 3,C 4) 124.17 0.000187 -0.20 123.96
28. A(C 1,C 3,H 14) 112.71 -0.000959 0.35 113.06
29. A(C 3,C 4,C 5) 127.53 -0.000102 -0.08 127.45
30. A(C 3,C 4,H 15) 117.09 0.000245 -0.05 117.04
31. A(C 5,C 4,H 15) 115.38 -0.000143 0.13 115.51
32. A(C 6,C 5,C 12) 118.18 -0.000111 0.00 118.18
33. A(C 4,C 5,C 6) 119.28 0.000401 -0.02 119.25
34. A(C 4,C 5,C 12) 122.55 -0.000291 0.02 122.57
35. A(C 5,C 6,C 7) 121.84 0.000740 -0.13 121.71
36. A(C 7,C 6,H 16) 119.46 -0.000107 0.02 119.48
37. A(C 5,C 6,H 16) 118.71 -0.000634 0.11 118.81
38. A(C 8,C 7,H 17) 118.46 -0.000524 0.15 118.60
39. A(C 6,C 7,H 17) 121.70 0.000584 -0.16 121.53
40. A(C 6,C 7,C 8) 119.84 -0.000063 0.02 119.87
41. A(O 9,C 8,C 10) 118.84 -0.002633 0.56 119.39
42. A(C 7,C 8,C 10) 118.67 -0.001598 0.27 118.94
43. A(C 7,C 8,O 9) 122.49 0.004229 -0.82 121.66
44. A(C 8,O 9,H 18) 105.50 -0.001862 1.11 106.61
45. A(C 8,C 10,C 12) 121.52 0.002386 -0.43 121.09
46. A(C 8,C 10,O 11) 112.61 -0.005050 0.88 113.49
47. A(O 11,C 10,C 12) 125.87 0.002662 -0.44 125.43
48. A(C 10,O 11,H 19) 109.68 -0.000634 0.59 110.27
49. A(C 10,C 12,H 20) 120.18 0.001872 -0.26 119.91
50. A(C 5,C 12,H 20) 119.88 -0.000511 -0.01 119.88
51. A(C 5,C 12,C 10) 119.94 -0.001361 0.27 120.21
52. D(O 2,C 1,O 0,H 13) -0.44 -0.000786 -0.77 -1.21
53. D(C 3,C 1,O 0,H 13) -178.87 0.000849 -1.66 -180.53
54. D(H 14,C 3,C 1,O 0) -179.63 -0.000720 0.09 -179.54
55. D(C 4,C 3,C 1,O 0) 0.46 -0.000814 0.30 0.77
56. D(C 4,C 3,C 1,O 2) -177.90 0.000968 -0.66 -178.56
57. D(H 14,C 3,C 1,O 2) 2.01 0.001062 -0.87 1.14
58. D(C 5,C 4,C 3,C 1) 179.95 0.000203 -0.21 179.73
59. D(H 15,C 4,C 3,H 14) -179.78 0.000086 -0.01 -179.79
60. D(C 5,C 4,C 3,H 14) 0.05 0.000101 0.02 0.07
61. D(H 15,C 4,C 3,C 1) 0.12 0.000187 -0.24 -0.12
62. D(C 12,C 5,C 4,H 15) -179.45 0.000072 -0.16 -179.60
63. D(C 6,C 5,C 4,H 15) 0.33 -0.000052 0.27 0.60
64. D(C 12,C 5,C 4,C 3) 0.72 0.000056 -0.18 0.54
65. D(C 6,C 5,C 4,C 3) -179.50 -0.000068 0.25 -179.26
66. D(C 7,C 6,C 5,C 4) 179.27 -0.000141 0.17 179.43
67. D(H 16,C 6,C 5,C 12) 179.53 -0.000125 0.30 179.83
68. D(H 16,C 6,C 5,C 4) -0.26 -0.000006 -0.11 -0.37
69. D(C 7,C 6,C 5,C 12) -0.95 -0.000260 0.57 -0.37
70. D(H 17,C 7,C 6,H 16) 0.33 0.000103 -0.28 0.05
71. D(C 8,C 7,C 6,H 16) 179.58 -0.000159 0.38 179.96
72. D(C 8,C 7,C 6,C 5) 0.06 -0.000020 0.10 0.16
73. D(H 17,C 7,C 6,C 5) -179.19 0.000241 -0.56 -179.75
74. D(C 10,C 8,C 7,H 17) -179.85 -0.000015 0.08 -179.76
75. D(C 10,C 8,C 7,C 6) 0.88 0.000230 -0.56 0.32
76. D(O 9,C 8,C 7,H 17) 0.60 0.000280 -0.56 0.04
77. D(O 9,C 8,C 7,C 6) -178.68 0.000525 -1.20 -179.88
78. D(H 18,O 9,C 8,C 10) -2.83 -0.000566 1.21 -1.62
79. D(H 18,O 9,C 8,C 7) 176.72 -0.000857 1.85 178.58
80. D(C 12,C 10,C 8,C 7) -0.94 -0.000207 0.32 -0.62
81. D(O 11,C 10,C 8,O 9) -1.96 -0.000678 2.00 0.04
82. D(O 11,C 10,C 8,C 7) 178.47 -0.000425 1.38 179.84
83. D(C 12,C 10,C 8,O 9) 178.63 -0.000460 0.95 179.58
84. D(H 19,O 11,C 10,C 12) -9.09 -0.000568 3.65 -5.44
85. D(H 19,O 11,C 10,C 8) 171.54 -0.000334 2.54 174.08
86. D(H 20,C 12,C 10,O 11) 0.32 0.000182 -0.74 -0.42
87. D(H 20,C 12,C 10,C 8) 179.64 -0.000114 0.48 180.13
88. D(C 5,C 12,C 10,O 11) -179.28 0.000239 -0.85 -180.13
89. D(C 5,C 12,C 10,C 8) 0.04 -0.000057 0.37 0.41
90. D(H 20,C 12,C 5,C 6) -178.72 0.000332 -0.92 -179.64
91. D(H 20,C 12,C 5,C 4) 1.06 0.000211 -0.50 0.56
92. D(C 10,C 12,C 5,C 6) 0.88 0.000285 -0.80 0.08
93. D(C 10,C 12,C 5,C 4) -179.34 0.000164 -0.38 -179.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.839 %)
Internal coordinates : 0.000 s ( 0.886 %)
B/P matrices and projection : 0.001 s (38.275 %)
Hessian update/contruction : 0.000 s (10.350 %)
Making the step : 0.001 s (31.282 %)
Converting the step to Cartesian: 0.000 s ( 3.170 %)
Storing new data : 0.000 s ( 0.979 %)
Checking convergence : 0.000 s ( 1.212 %)
Final printing : 0.000 s (12.960 %)
Total time : 0.002 s
Time for energy+gradient : 5.609 s
Time for complete geometry iter : 6.114 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.244405 0.621096 -0.493485
C -3.762854 -0.623549 -0.188619
O -4.516543 -1.568530 0.007462
C -2.300215 -0.699568 -0.108789
C -1.473394 0.361478 -0.300470
C -0.017526 0.373812 -0.234346
C 0.672828 1.587096 -0.449219
C 2.069855 1.660124 -0.386198
C 2.816027 0.509457 -0.107522
O 4.165747 0.539074 -0.035579
C 2.131078 -0.723430 0.100892
O 2.970495 -1.778368 0.362540
C 0.745564 -0.792370 0.043781
H -5.217461 0.506451 -0.518017
H -1.933555 -1.708903 0.129143
H -1.946449 1.330469 -0.531008
H 0.092332 2.496052 -0.668221
H 2.603852 2.606653 -0.549837
H 4.454346 -0.370170 0.191059
H 2.453804 -2.572720 0.588859
H 0.236472 -1.754154 0.209767
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.020764 1.173702 -0.932551
1 C 6.0000 0 12.011 -7.110764 -1.178337 -0.356439
2 O 8.0000 0 15.999 -8.535029 -2.964093 0.014102
3 C 6.0000 0 12.011 -4.346776 -1.321991 -0.205582
4 C 6.0000 0 12.011 -2.784311 0.683094 -0.567807
5 C 6.0000 0 12.011 -0.033119 0.706402 -0.442851
6 C 6.0000 0 12.011 1.271460 2.999178 -0.848901
7 C 6.0000 0 12.011 3.911459 3.137180 -0.729809
8 C 6.0000 0 12.011 5.321520 0.962735 -0.203187
9 O 8.0000 0 15.999 7.872122 1.018703 -0.067234
10 C 6.0000 0 12.011 4.027154 -1.367085 0.190659
11 O 8.0000 0 15.999 5.613421 -3.360628 0.685101
12 C 6.0000 0 12.011 1.408911 -1.497363 0.082733
13 H 1.0000 0 1.008 -9.859572 0.957053 -0.978911
14 H 1.0000 0 1.008 -3.653889 -3.229358 0.244045
15 H 1.0000 0 1.008 -3.678255 2.514223 -1.003459
16 H 1.0000 0 1.008 0.174481 4.716854 -1.262754
17 H 1.0000 0 1.008 4.920567 4.925860 -1.039042
18 H 1.0000 0 1.008 8.417494 -0.699520 0.361049
19 H 1.0000 0 1.008 4.637017 -4.861737 1.112783
20 H 1.0000 0 1.008 0.446867 -3.314870 0.396402
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.368932410905 0.00000000 0.00000000
O 2 1 0 1.224534036144 121.38538224 0.00000000
C 2 1 3 1.466787580448 114.20598244 180.66305381
C 4 2 1 1.358746709974 123.96230404 0.76112850
C 5 4 2 1.457420757111 127.45060961 179.73203655
C 6 5 4 1.412380120887 119.25084267 180.74286256
C 7 6 5 1.400353738280 121.70716053 179.43285778
C 8 7 6 1.399452233517 119.86811087 0.16639284
O 9 8 7 1.351960818879 121.66078657 180.12785085
C 9 8 7 1.425694064097 118.94568968 0.32468918
O 11 9 8 1.373307034294 113.48327686 179.85406179
C 11 9 8 1.388403592210 121.08826104 359.38369818
H 1 2 3 0.980093127107 104.38674131 358.79831758
H 4 2 1 1.099912980304 113.06299008 180.45646905
H 5 4 2 1.102666238641 117.04350047 359.87768760
H 7 6 5 1.100516665078 118.81338923 359.63510911
H 8 7 6 1.099021027813 121.52985033 180.25389538
H 10 9 8 0.980499451554 106.60880970 178.57863267
H 12 11 9 0.974261920442 110.26819285 174.07215503
H 13 11 9 1.100796893344 119.91365226 180.12429935
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.586907352458 0.00000000 0.00000000
O 2 1 0 2.314033969977 121.38538224 0.00000000
C 2 1 3 2.771826823684 114.20598244 180.66305381
C 4 2 1 2.567659167217 123.96230404 0.76112850
C 5 4 2 2.754126092831 127.45060961 179.73203655
C 6 5 4 2.669011625470 119.25084267 180.74286256
C 7 6 5 2.646285055963 121.70716053 179.43285778
C 8 7 6 2.644581458851 119.86811087 0.16639284
O 9 8 7 2.554835691473 121.66078657 180.12785085
C 9 8 7 2.694171331901 118.94568968 0.32468918
O 11 9 8 2.595174192602 113.48327686 179.85406179
C 11 9 8 2.623702552629 121.08826104 359.38369818
H 1 2 3 1.852107595970 104.38674131 358.79831758
H 4 2 1 2.078534303919 113.06299008 180.45646905
H 5 4 2 2.083737208152 117.04350047 359.87768760
H 7 6 5 2.079675102814 118.81338923 359.63510911
H 8 7 6 2.076848757987 121.52985033 180.25389538
H 10 9 8 1.852875437898 106.60880970 178.57863267
H 12 11 9 1.841088212344 110.26819285 174.07215503
H 13 11 9 2.080204657492 119.91365226 180.12429935
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4231
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10845
la=0 lb=0: 1256 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.19
MB left = 4086.81
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.684723244621 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.272e-04
Time for diagonalization ... 0.005 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 ... 0.007 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 ... 104035
Total number of batches ... 1637
Average number of points per batch ... 63
Average number of grid points per atom ... 4954
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4681147141420752 0.00e+00 5.44e-04 5.24e-03 1.05e-02 0.700 0.2
Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization
Will do a full diagonalization
2 -647.4684782754889056 -3.64e-04 4.96e-04 4.91e-03 7.76e-03 0.700 0.1
***Turning on AO-DIIS***
3 -647.4687533464434637 -2.75e-04 3.52e-04 3.39e-03 5.45e-03 0.700 0.1
4 -647.4689440802844729 -1.91e-04 8.27e-04 7.89e-03 3.82e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4693887047392309 -4.45e-04 3.19e-05 3.49e-04 2.32e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -647.4693886480924903 5.66e-08 6.66e-05 1.00e-03 1.18e-04 0.1
7 -647.4693864011701407 2.25e-06 5.17e-05 8.20e-04 3.61e-04 0.1
8 -647.4693889216600837 -2.52e-06 1.59e-05 1.43e-04 2.64e-05 0.1
9 -647.4693888258379957 9.58e-08 1.13e-05 1.09e-04 5.91e-05 0.1
10 -647.4693889421166659 -1.16e-07 5.92e-06 6.10e-05 1.08e-05 0.1
11 -647.4693889309046426 1.12e-08 4.08e-06 4.02e-05 2.10e-05 0.1
12 -647.4693889477969151 -1.69e-08 1.66e-06 1.09e-05 1.74e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46938894071423 Eh -17618.53778 eV
Components:
Nuclear Repulsion : 717.68472324462073 Eh 19529.19416 eV
Electronic Energy : -1365.15411218533495 Eh -37147.73195 eV
One Electron Energy: -2306.84872386937150 Eh -62772.54507 eV
Two Electron Energy: 941.69461168403654 Eh 25624.81312 eV
Virial components:
Potential Energy : -1289.17688317346347 Eh -35080.28644 eV
Kinetic Energy : 641.70749423274935 Eh 17461.74866 eV
Virial Ratio : 2.00897900485774
DFT components:
N(Alpha) : 47.000004522087 electrons
N(Beta) : 47.000004522087 electrons
N(Total) : 94.000009044174 electrons
E(X) : -82.115280985726 Eh
E(C) : -3.181234429955 Eh
E(XC) : -85.296515415681 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.6892e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0937e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6612e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3163e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7416e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4881e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022706377
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.492095317980
------------------------- --------------------
************************************************************
* 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 : -0.000239110 0.000126843 -0.000040517
2 C : -0.000280270 -0.000062341 0.000000854
3 O : -0.000203671 -0.000162685 0.000029153
4 C : -0.000280634 -0.000148061 0.000018241
5 C : -0.000199456 0.000087530 -0.000030534
6 C : -0.000075951 0.000106461 -0.000029144
7 C : -0.000021103 0.000377844 -0.000081055
8 C : 0.000174994 0.000355676 -0.000064326
9 C : 0.000293060 0.000064590 0.000002084
10 O : 0.000401268 0.000062364 0.000010413
11 C : 0.000251031 -0.000204187 0.000053310
12 O : 0.000198852 -0.000343418 0.000079056
13 C : 0.000027163 -0.000244387 0.000047742
14 H : -0.000056073 0.000002796 -0.000003362
15 H : -0.000073525 -0.000090795 0.000016516
16 H : -0.000071545 0.000062527 -0.000017270
17 H : -0.000015151 0.000135491 -0.000029185
18 H : 0.000054380 0.000113008 -0.000020171
19 H : 0.000076873 -0.000000709 0.000004822
20 H : 0.000035344 -0.000105521 0.000027957
21 H : 0.000003525 -0.000133024 0.000025415
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 ... 0.0011802801
RMS gradient ... 0.0001487013
MAX gradient ... 0.0004012677
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.002256424 0.000681087 0.000599948
2 C : 0.005597817 -0.000174734 -0.001404882
3 O : -0.001338770 0.000040541 0.000830106
4 C : 0.000502798 0.000970426 0.000136316
5 C : -0.002895781 -0.001497635 0.000430870
6 C : 0.001586827 0.000956141 -0.000243522
7 C : -0.000152669 -0.001607959 0.000220283
8 C : 0.000398899 -0.001076377 0.000528737
9 C : -0.000109703 0.002353651 0.000182590
10 O : 0.000627520 -0.001249037 -0.000011714
11 C : -0.003151164 0.002085638 -0.001685561
12 O : 0.000539254 -0.000496443 -0.000081587
13 C : 0.001252046 -0.001421042 0.000548453
14 H : 0.000293279 0.000046275 -0.000394077
15 H : -0.000583966 -0.000000180 -0.000074465
16 H : 0.000128963 -0.000079547 0.000072226
17 H : -0.000091875 -0.000095785 -0.000042516
18 H : -0.000076757 -0.000186882 -0.000031273
19 H : 0.000027764 0.000427505 0.000119456
20 H : 0.000414636 -0.000328852 0.000575891
21 H : -0.000712694 0.000653212 -0.000275280
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000527784 0.0000982183 -0.0004885520
Norm of the Cartesian gradient ... 0.0096489564
RMS gradient ... 0.0012156542
MAX gradient ... 0.0055978168
-------
TIMINGS
-------
Total SCF gradient time .... 0.708 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.5%)
RI-J Coulomb gradient .... 0.197 sec ( 27.8%)
XC gradient .... 0.455 sec ( 64.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.492095318 Eh
Current gradient norm .... 0.009648956 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 .... 0.991625659
Lowest eigenvalues of augmented Hessian:
-0.000230060 0.003568217 0.016402906 0.018595302 0.021939733
Length of the computed step .... 0.130236111
The final length of the internal step .... 0.130236111
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0135048557
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0172223562 RMS(Int)= 1.1281821897
Iter 5: RMS(Cart)= 0.0000000304 RMS(Int)= 0.0000000246
done
Storing new coordinates .... done
The predicted energy change is .... -0.000116981
Previously predicted energy change .... -0.000438157
Actually observed energy change .... -0.000529597
Ratio of predicted to observed change .... 1.208692449
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005295967 0.0000050000 NO
RMS gradient 0.0007023930 0.0001000000 NO
MAX gradient 0.0025945652 0.0003000000 NO
RMS step 0.0135048557 0.0020000000 NO
MAX step 0.0911000084 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0036 Max(Angles) 0.38
Max(Dihed) 5.22 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) 1.3689 0.001297 -0.0022 1.3667
2. B(O 2,C 1) 1.2245 0.000929 -0.0009 1.2236
3. B(C 3,C 1) 1.4668 -0.002241 0.0025 1.4693
4. B(C 4,C 3) 1.3587 -0.002595 0.0028 1.3616
5. B(C 5,C 4) 1.4574 0.000541 -0.0007 1.4568
6. B(C 6,C 5) 1.4124 -0.001309 0.0014 1.4138
7. B(C 7,C 6) 1.4004 -0.000058 0.0005 1.4008
8. B(C 8,C 7) 1.3995 -0.001671 0.0017 1.4011
9. B(O 9,C 8) 1.3520 0.000642 -0.0016 1.3503
10. B(C 10,C 8) 1.4257 0.000242 0.0005 1.4262
11. B(O 11,C 10) 1.3733 0.001309 -0.0036 1.3697
12. B(C 12,C 10) 1.3884 -0.001207 0.0014 1.3898
13. B(C 12,C 5) 1.4211 -0.000728 0.0014 1.4225
14. B(H 13,O 0) 0.9801 -0.000285 0.0001 0.9802
15. B(H 14,C 3) 1.0999 -0.000208 0.0004 1.1003
16. B(H 15,C 4) 1.1027 -0.000142 0.0003 1.1030
17. B(H 16,C 6) 1.1005 -0.000021 0.0001 1.1006
18. B(H 17,C 7) 1.0990 -0.000192 0.0005 1.0995
19. B(H 18,O 9) 0.9805 -0.000365 -0.0002 0.9803
20. B(H 19,O 11) 0.9743 0.000178 -0.0006 0.9737
21. B(H 20,C 12) 1.1008 -0.000284 0.0007 1.1014
22. A(C 1,O 0,H 13) 104.39 0.000177 -0.01 104.38
23. A(O 0,C 1,O 2) 121.39 -0.002037 0.38 121.76
24. A(O 2,C 1,C 3) 124.41 0.000119 -0.02 124.38
25. A(O 0,C 1,C 3) 114.21 0.001911 -0.35 113.85
26. A(C 4,C 3,H 14) 122.97 0.000885 -0.13 122.84
27. A(C 1,C 3,C 4) 123.96 -0.000635 0.07 124.03
28. A(C 1,C 3,H 14) 113.06 -0.000250 0.06 113.12
29. A(C 3,C 4,C 5) 127.45 -0.000310 0.05 127.50
30. A(C 3,C 4,H 15) 117.04 0.000234 -0.05 117.00
31. A(C 5,C 4,H 15) 115.51 0.000075 -0.01 115.50
32. A(C 6,C 5,C 12) 118.18 0.000184 -0.00 118.18
33. A(C 4,C 5,C 6) 119.25 0.000214 -0.04 119.21
34. A(C 4,C 5,C 12) 122.57 -0.000398 0.05 122.61
35. A(C 5,C 6,C 7) 121.71 0.000518 -0.12 121.58
36. A(C 7,C 6,H 16) 119.48 -0.000126 0.03 119.51
37. A(C 5,C 6,H 16) 118.81 -0.000392 0.10 118.91
38. A(C 8,C 7,H 17) 118.60 0.000114 -0.01 118.59
39. A(C 6,C 7,H 17) 121.53 0.000138 -0.05 121.48
40. A(C 6,C 7,C 8) 119.87 -0.000253 0.06 119.93
41. A(O 9,C 8,C 10) 119.39 -0.000579 0.18 119.57
42. A(C 7,C 8,C 10) 118.95 -0.000658 0.13 119.08
43. A(C 7,C 8,O 9) 121.66 0.001236 -0.31 121.35
44. A(C 8,O 9,H 18) 106.61 0.000287 0.15 106.76
45. A(C 8,C 10,C 12) 121.09 0.001158 -0.24 120.84
46. A(C 8,C 10,O 11) 113.48 -0.001421 0.25 113.73
47. A(O 11,C 10,C 12) 125.43 0.000261 -0.01 125.42
48. A(C 10,O 11,H 19) 110.27 0.001087 -0.08 110.19
49. A(C 10,C 12,H 20) 119.91 0.001471 -0.20 119.71
50. A(C 5,C 12,H 20) 119.88 -0.000520 0.03 119.91
51. A(C 5,C 12,C 10) 120.21 -0.000951 0.17 120.38
52. D(O 2,C 1,O 0,H 13) -1.20 -0.000691 0.97 -0.23
53. D(C 3,C 1,O 0,H 13) 179.46 -0.000012 0.25 179.71
54. D(H 14,C 3,C 1,O 0) -179.54 -0.000237 -0.03 -179.58
55. D(C 4,C 3,C 1,O 0) 0.76 -0.000231 -0.00 0.76
56. D(C 4,C 3,C 1,O 2) -178.55 0.000487 -0.76 -179.31
57. D(H 14,C 3,C 1,O 2) 1.14 0.000481 -0.79 0.35
58. D(C 5,C 4,C 3,C 1) 179.73 0.000050 -0.06 179.67
59. D(H 15,C 4,C 3,H 14) -179.79 0.000079 -0.09 -179.87
60. D(C 5,C 4,C 3,H 14) 0.07 0.000061 -0.03 0.04
61. D(H 15,C 4,C 3,C 1) -0.12 0.000068 -0.12 -0.24
62. D(C 12,C 5,C 4,H 15) -179.60 0.000007 -0.08 -179.68
63. D(C 6,C 5,C 4,H 15) 0.60 0.000055 -0.11 0.48
64. D(C 12,C 5,C 4,C 3) 0.54 0.000025 -0.14 0.40
65. D(C 6,C 5,C 4,C 3) -179.26 0.000073 -0.17 -179.43
66. D(C 7,C 6,C 5,C 4) 179.43 -0.000153 0.36 179.79
67. D(H 16,C 6,C 5,C 12) 179.83 -0.000041 0.14 179.97
68. D(H 16,C 6,C 5,C 4) -0.36 -0.000088 0.17 -0.19
69. D(C 7,C 6,C 5,C 12) -0.37 -0.000106 0.33 -0.04
70. D(H 17,C 7,C 6,H 16) 0.05 -0.000032 0.01 0.06
71. D(C 8,C 7,C 6,H 16) 179.96 0.000009 0.06 180.02
72. D(C 8,C 7,C 6,C 5) 0.17 0.000076 -0.13 0.03
73. D(H 17,C 7,C 6,C 5) -179.75 0.000034 -0.17 -179.92
74. D(C 10,C 8,C 7,H 17) -179.76 0.000095 -0.20 -179.96
75. D(C 10,C 8,C 7,C 6) 0.32 0.000054 -0.24 0.09
76. D(O 9,C 8,C 7,H 17) 0.04 0.000023 -0.10 -0.06
77. D(O 9,C 8,C 7,C 6) -179.87 -0.000017 -0.14 -180.01
78. D(H 18,O 9,C 8,C 10) -1.62 -0.000226 0.58 -1.04
79. D(H 18,O 9,C 8,C 7) 178.58 -0.000153 0.48 179.06
80. D(C 12,C 10,C 8,C 7) -0.62 -0.000169 0.40 -0.21
81. D(O 11,C 10,C 8,O 9) 0.05 0.000188 -0.11 -0.06
82. D(O 11,C 10,C 8,C 7) 179.85 0.000121 0.01 179.86
83. D(C 12,C 10,C 8,O 9) 179.58 -0.000103 0.29 179.87
84. D(H 19,O 11,C 10,C 12) -5.43 -0.000267 4.82 -0.61
85. D(H 19,O 11,C 10,C 8) 174.07 -0.000569 5.22 179.29
86. D(H 20,C 12,C 10,O 11) -0.41 -0.000220 0.26 -0.15
87. D(H 20,C 12,C 10,C 8) -179.88 0.000115 -0.12 -179.99
88. D(C 5,C 12,C 10,O 11) 179.88 -0.000194 0.16 180.04
89. D(C 5,C 12,C 10,C 8) 0.41 0.000141 -0.21 0.20
90. D(H 20,C 12,C 5,C 6) -179.63 0.000018 -0.25 -179.88
91. D(H 20,C 12,C 5,C 4) 0.57 0.000065 -0.28 0.29
92. D(C 10,C 12,C 5,C 6) 0.08 -0.000003 -0.15 -0.07
93. D(C 10,C 12,C 5,C 4) -179.72 0.000045 -0.18 -179.90
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.190 %)
Internal coordinates : 0.000 s ( 1.298 %)
B/P matrices and projection : 0.001 s (53.821 %)
Hessian update/contruction : 0.000 s (12.437 %)
Making the step : 0.001 s (18.061 %)
Converting the step to Cartesian: 0.000 s ( 2.091 %)
Storing new data : 0.000 s ( 2.884 %)
Checking convergence : 0.000 s ( 0.757 %)
Final printing : 0.000 s ( 7.462 %)
Total time : 0.003 s
Time for energy+gradient : 5.274 s
Time for complete geometry iter : 5.803 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.240708 0.619038 -0.497671
C -3.767671 -0.625419 -0.188752
O -4.519684 -1.573022 -0.004875
C -2.302643 -0.700400 -0.105389
C -1.473020 0.361867 -0.298190
C -0.018032 0.375123 -0.227663
C 0.672324 1.588960 -0.448429
C 2.070086 1.659472 -0.388422
C 2.816623 0.508289 -0.104575
O 4.164930 0.543605 -0.039518
C 2.133281 -0.723682 0.117569
O 2.967754 -1.776912 0.383211
C 0.746288 -0.789681 0.059653
H -5.214568 0.510248 -0.521472
H -1.934699 -1.708734 0.136588
H -1.945787 1.329984 -0.534434
H 0.092859 2.497493 -0.672157
H 2.605089 2.604756 -0.558987
H 4.460972 -0.363694 0.184345
H 2.448856 -2.586313 0.537101
H 0.237748 -1.750977 0.234258
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.013776 1.169812 -0.940462
1 C 6.0000 0 12.011 -7.119867 -1.181872 -0.356690
2 O 8.0000 0 15.999 -8.540964 -2.972580 -0.009212
3 C 6.0000 0 12.011 -4.351365 -1.323565 -0.199157
4 C 6.0000 0 12.011 -2.783605 0.683830 -0.563497
5 C 6.0000 0 12.011 -0.034075 0.708880 -0.430221
6 C 6.0000 0 12.011 1.270509 3.002699 -0.847407
7 C 6.0000 0 12.011 3.911896 3.135947 -0.734011
8 C 6.0000 0 12.011 5.322646 0.960527 -0.197617
9 O 8.0000 0 15.999 7.870577 1.027264 -0.074678
10 C 6.0000 0 12.011 4.031316 -1.367560 0.222174
11 O 8.0000 0 15.999 5.608242 -3.357877 0.724164
12 C 6.0000 0 12.011 1.410280 -1.492281 0.112728
13 H 1.0000 0 1.008 -9.854105 0.964228 -0.985439
14 H 1.0000 0 1.008 -3.656052 -3.229040 0.258114
15 H 1.0000 0 1.008 -3.677004 2.513306 -1.009933
16 H 1.0000 0 1.008 0.175478 4.719577 -1.270194
17 H 1.0000 0 1.008 4.922904 4.922276 -1.056332
18 H 1.0000 0 1.008 8.430016 -0.687281 0.348362
19 H 1.0000 0 1.008 4.627667 -4.887424 1.014974
20 H 1.0000 0 1.008 0.449279 -3.308867 0.442684
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366700095241 0.00000000 0.00000000
O 2 1 0 1.223635377148 121.76268928 0.00000000
C 2 1 3 1.469312555235 113.85338257 179.93461171
C 4 2 1 1.361564709847 124.03445561 0.75617291
C 5 4 2 1.456757413465 127.50421085 179.67119375
C 6 5 4 1.413763517156 119.20728311 180.56835719
C 7 6 5 1.400825493313 121.58558073 179.79267561
C 8 7 6 1.401109359876 119.93213936 0.03195734
O 9 8 7 1.350337239713 121.35166038 180.01198543
C 9 8 7 1.426203653262 119.07736395 0.09660472
O 11 9 8 1.369746538032 113.73552943 179.89313983
C 11 9 8 1.389769384956 120.84436104 359.78680694
H 1 2 3 0.980206604466 104.37711328 359.76896058
H 4 2 1 1.100305862946 113.12068572 180.42084156
H 5 4 2 1.102981796745 116.99721593 359.75689664
H 7 6 5 1.100575656946 118.90839797 359.81093674
H 8 7 6 1.099491698592 121.47707216 180.08942401
H 10 9 8 0.980278581871 106.75863218 179.05315370
H 12 11 9 0.973687503840 110.19237698 179.28455209
H 13 11 9 1.101448382415 119.71058607 179.99959359
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582688887210 0.00000000 0.00000000
O 2 1 0 2.312335750587 121.76268928 0.00000000
C 2 1 3 2.776598334526 113.85338257 179.93461171
C 4 2 1 2.572984415223 124.03445561 0.75617291
C 5 4 2 2.752872555009 127.50421085 179.67119375
C 6 5 4 2.671625865554 119.20728311 180.56835719
C 7 6 5 2.647176543776 121.58558073 179.79267561
C 8 7 6 2.647712973839 119.93213936 0.03195734
O 9 8 7 2.551767571493 121.35166038 180.01198543
C 9 8 7 2.695134315862 119.07736395 0.09660472
O 11 9 8 2.588445829768 113.73552943 179.89313983
C 11 9 8 2.626283526876 120.84436104 359.78680694
H 1 2 3 1.852322037101 104.37711328 359.76896058
H 4 2 1 2.079276744515 113.12068572 180.42084156
H 5 4 2 2.084333526549 116.99721593 359.75689664
H 7 6 5 2.079786581289 118.90839797 359.81093674
H 8 7 6 2.077738196859 121.47707216 180.08942401
H 10 9 8 1.852458054685 106.75863218 179.05315370
H 12 11 9 1.840002722278 110.19237698 179.28455209
H 13 11 9 2.081435793415 119.71058607 179.99959359
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4229
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10839
la=0 lb=0: 1254 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.491618744068 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.283e-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 ... 104050
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4955
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4684918606527617 0.00e+00 4.59e-04 9.97e-03 2.04e-02 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization
Will do a full diagonalization
2 -647.4687885154738751 -2.97e-04 4.47e-04 9.33e-03 1.48e-02 0.700 0.1
***Turning on AO-DIIS***
3 -647.4690128374471669 -2.24e-04 3.21e-04 6.44e-03 1.01e-02 0.700 0.1
4 -647.4691681783336890 -1.55e-04 7.62e-04 1.50e-02 7.03e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -647.4695282899841686 -3.60e-04 2.09e-05 2.41e-04 2.00e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -647.4695282902176814 -2.34e-10 4.46e-05 7.26e-04 7.68e-05 0.2
7 -647.4695272813772817 1.01e-06 3.43e-05 5.67e-04 2.54e-04 0.1
8 -647.4695284171865524 -1.14e-06 9.20e-06 1.06e-04 1.57e-05 0.1
9 -647.4695283866714135 3.05e-08 6.15e-06 7.80e-05 3.42e-05 0.1
10 -647.4695284207565464 -3.41e-08 3.87e-06 5.95e-05 7.00e-06 0.1
11 -647.4695284215516722 -7.95e-10 2.59e-06 3.72e-05 1.20e-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 : -647.46952842201483 Eh -17618.54158 eV
Components:
Nuclear Repulsion : 717.49161874406798 Eh 19523.93952 eV
Electronic Energy : -1364.96114716608281 Eh -37142.48110 eV
One Electron Energy: -2306.46605421499999 Eh -62762.13210 eV
Two Electron Energy: 941.50490704891718 Eh 25619.65100 eV
Virial components:
Potential Energy : -1289.16606269721410 Eh -35079.99200 eV
Kinetic Energy : 641.69653427519927 Eh 17461.45042 eV
Virial Ratio : 2.00899645523773
DFT components:
N(Alpha) : 47.000006261370 electrons
N(Beta) : 47.000006261370 electrons
N(Total) : 94.000012522740 electrons
E(X) : -82.112965226580 Eh
E(C) : -3.181090841358 Eh
E(XC) : -85.294056067938 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.9513e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7151e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5926e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0003e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1951e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5836e-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: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022694737
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.492223158854
------------------------- --------------------
************************************************************
* 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 : -0.000238511 0.000126674 -0.000041066
2 C : -0.000279742 -0.000062498 0.000000410
3 O : -0.000203428 -0.000162840 0.000027744
4 C : -0.000280767 -0.000147868 0.000018095
5 C : -0.000199436 0.000087750 -0.000030608
6 C : -0.000076399 0.000106964 -0.000028287
7 C : -0.000021892 0.000378136 -0.000082178
8 C : 0.000175176 0.000355192 -0.000066109
9 C : 0.000293199 0.000064237 0.000001915
10 O : 0.000401501 0.000063534 0.000008570
11 C : 0.000250890 -0.000204974 0.000055869
12 O : 0.000197689 -0.000343175 0.000082383
13 C : 0.000027575 -0.000244071 0.000051663
14 H : -0.000056297 0.000002872 -0.000003446
15 H : -0.000073398 -0.000090823 0.000016563
16 H : -0.000071384 0.000062402 -0.000017646
17 H : -0.000015153 0.000135250 -0.000029649
18 H : 0.000054443 0.000112643 -0.000020894
19 H : 0.000076923 -0.000000635 0.000004450
20 H : 0.000035346 -0.000106216 0.000024715
21 H : 0.000003665 -0.000132553 0.000027509
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 ... 0.0011806098
RMS gradient ... 0.0001487429
MAX gradient ... 0.0004015012
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000352383 -0.000128332 0.000066157
2 C : 0.001268109 0.000351720 0.000226094
3 O : -0.000183886 0.000088126 0.000014945
4 C : -0.000455690 -0.000550696 -0.000116511
5 C : -0.000615270 0.000461348 -0.000019270
6 C : 0.000404308 0.001023614 -0.000322217
7 C : -0.000620211 -0.000394401 0.000178134
8 C : 0.000720425 -0.000294496 0.000126268
9 C : 0.001629465 0.001045099 -0.000038097
10 O : -0.000978127 -0.000676200 -0.000160915
11 C : -0.000667573 -0.000470964 -0.000153102
12 O : -0.001017021 0.000459696 -0.000206183
13 C : 0.001133822 -0.001692727 0.000609802
14 H : 0.000367016 -0.000174833 -0.000083719
15 H : -0.000437128 -0.000186120 -0.000007784
16 H : 0.000044961 0.000097488 -0.000064386
17 H : -0.000051326 0.000028567 -0.000044650
18 H : -0.000057610 0.000181943 -0.000033741
19 H : -0.000016093 0.000436061 0.000154952
20 H : 0.000537322 0.000130950 0.000018596
21 H : -0.000653111 0.000264157 -0.000144375
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000505467 0.0001067090 -0.0005218185
Norm of the Cartesian gradient ... 0.0043335629
RMS gradient ... 0.0005459776
MAX gradient ... 0.0016927271
-------
TIMINGS
-------
Total SCF gradient time .... 0.932 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.023 sec ( 2.4%)
RI-J Coulomb gradient .... 0.227 sec ( 24.4%)
XC gradient .... 0.643 sec ( 69.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.492223159 Eh
Current gradient norm .... 0.004333563 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 .... 0.999559862
Lowest eigenvalues of augmented Hessian:
-0.000041008 0.004018477 0.016254652 0.018055976 0.021473460
Length of the computed step .... 0.029679259
The final length of the internal step .... 0.029679259
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0030775958
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0072686621 RMS(Int)= 1.4562945010
done
Storing new coordinates .... done
The predicted energy change is .... -0.000020522
Previously predicted energy change .... -0.000116981
Actually observed energy change .... -0.000127841
Ratio of predicted to observed change .... 1.092831481
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001278409 0.0000050000 NO
RMS gradient 0.0003279812 0.0001000000 NO
MAX gradient 0.0011038062 0.0003000000 NO
RMS step 0.0030775958 0.0020000000 NO
MAX step 0.0132866234 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0018 Max(Angles) 0.28
Max(Dihed) 0.76 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) 1.3667 -0.000287 -0.0003 1.3664
2. B(O 2,C 1) 1.2236 0.000050 -0.0003 1.2234
3. B(C 3,C 1) 1.4693 -0.001104 0.0018 1.4711
4. B(C 4,C 3) 1.3616 0.000375 0.0004 1.3620
5. B(C 5,C 4) 1.4568 0.000362 -0.0005 1.4563
6. B(C 6,C 5) 1.4138 -0.000310 0.0008 1.4145
7. B(C 7,C 6) 1.4008 0.000507 -0.0004 1.4004
8. B(C 8,C 7) 1.4011 -0.000295 0.0008 1.4019
9. B(O 9,C 8) 1.3503 -0.000999 0.0006 1.3509
10. B(C 10,C 8) 1.4262 0.000876 -0.0009 1.4254
11. B(O 11,C 10) 1.3697 -0.000785 0.0005 1.3703
12. B(C 12,C 10) 1.3898 -0.000328 0.0007 1.3905
13. B(C 12,C 5) 1.4225 0.000691 -0.0004 1.4221
14. B(H 13,O 0) 0.9802 -0.000342 0.0003 0.9805
15. B(H 14,C 3) 1.1003 0.000026 0.0001 1.1004
16. B(H 15,C 4) 1.1030 0.000079 -0.0000 1.1030
17. B(H 16,C 6) 1.1006 0.000061 -0.0001 1.1005
18. B(H 17,C 7) 1.0995 0.000135 -0.0001 1.0994
19. B(H 18,O 9) 0.9803 -0.000378 0.0004 0.9807
20. B(H 19,O 11) 0.9737 -0.000396 0.0003 0.9740
21. B(H 20,C 12) 1.1014 0.000047 0.0001 1.1015
22. A(C 1,O 0,H 13) 104.38 -0.000360 0.11 104.48
23. A(O 0,C 1,O 2) 121.76 -0.000349 0.14 121.91
24. A(O 2,C 1,C 3) 124.38 0.000090 -0.02 124.36
25. A(O 0,C 1,C 3) 113.85 0.000259 -0.12 113.74
26. A(C 4,C 3,H 14) 122.84 0.000721 -0.17 122.67
27. A(C 1,C 3,C 4) 124.03 -0.000459 0.08 124.11
28. A(C 1,C 3,H 14) 113.12 -0.000262 0.09 113.21
29. A(C 3,C 4,C 5) 127.50 -0.000103 0.02 127.52
30. A(C 3,C 4,H 15) 117.00 0.000138 -0.03 116.96
31. A(C 5,C 4,H 15) 115.50 -0.000035 0.01 115.51
32. A(C 6,C 5,C 12) 118.18 0.000296 -0.06 118.12
33. A(C 4,C 5,C 6) 119.21 -0.000012 -0.01 119.20
34. A(C 4,C 5,C 12) 122.61 -0.000284 0.06 122.68
35. A(C 5,C 6,C 7) 121.59 0.000146 -0.04 121.55
36. A(C 7,C 6,H 16) 119.51 -0.000044 0.01 119.51
37. A(C 5,C 6,H 16) 118.91 -0.000102 0.03 118.94
38. A(C 8,C 7,H 17) 118.59 0.000229 -0.03 118.56
39. A(C 6,C 7,H 17) 121.48 -0.000071 0.00 121.48
40. A(C 6,C 7,C 8) 119.93 -0.000158 0.03 119.96
41. A(O 9,C 8,C 10) 119.57 -0.000079 0.06 119.63
42. A(C 7,C 8,C 10) 119.08 -0.000153 0.06 119.14
43. A(C 7,C 8,O 9) 121.35 0.000232 -0.11 121.24
44. A(C 8,O 9,H 18) 106.76 0.000217 -0.02 106.74
45. A(C 8,C 10,C 12) 120.84 0.000483 -0.13 120.71
46. A(C 8,C 10,O 11) 113.74 -0.000604 0.21 113.94
47. A(O 11,C 10,C 12) 125.42 0.000121 -0.08 125.34
48. A(C 10,O 11,H 19) 110.19 0.000719 -0.17 110.02
49. A(C 10,C 12,H 20) 119.71 0.001050 -0.28 119.43
50. A(C 5,C 12,H 20) 119.91 -0.000436 0.14 120.04
51. A(C 5,C 12,C 10) 120.38 -0.000614 0.14 120.52
52. D(O 2,C 1,O 0,H 13) -0.23 -0.000070 0.34 0.11
53. D(C 3,C 1,O 0,H 13) 179.70 -0.000185 0.40 180.10
54. D(H 14,C 3,C 1,O 0) -179.58 0.000096 -0.29 -179.87
55. D(C 4,C 3,C 1,O 0) 0.76 0.000149 -0.40 0.36
56. D(C 4,C 3,C 1,O 2) -179.31 0.000030 -0.35 -179.66
57. D(H 14,C 3,C 1,O 2) 0.35 -0.000022 -0.23 0.12
58. D(C 5,C 4,C 3,C 1) 179.67 -0.000060 0.09 179.76
59. D(H 15,C 4,C 3,H 14) -179.88 0.000019 -0.07 -179.95
60. D(C 5,C 4,C 3,H 14) 0.04 0.000001 -0.02 0.01
61. D(H 15,C 4,C 3,C 1) -0.24 -0.000042 0.04 -0.20
62. D(C 12,C 5,C 4,H 15) -179.68 0.000017 -0.12 -179.81
63. D(C 6,C 5,C 4,H 15) 0.48 0.000045 -0.22 0.26
64. D(C 12,C 5,C 4,C 3) 0.40 0.000035 -0.17 0.23
65. D(C 6,C 5,C 4,C 3) -179.43 0.000063 -0.27 -179.70
66. D(C 7,C 6,C 5,C 4) 179.79 -0.000021 0.13 179.93
67. D(H 16,C 6,C 5,C 12) 179.97 -0.000004 0.03 180.00
68. D(H 16,C 6,C 5,C 4) -0.19 -0.000032 0.12 -0.07
69. D(C 7,C 6,C 5,C 12) -0.05 0.000007 0.04 -0.01
70. D(H 17,C 7,C 6,H 16) 0.07 0.000022 -0.04 0.03
71. D(C 8,C 7,C 6,H 16) -179.99 0.000007 -0.02 -180.00
72. D(C 8,C 7,C 6,C 5) 0.03 -0.000004 -0.03 0.00
73. D(H 17,C 7,C 6,C 5) -179.91 0.000010 -0.05 -179.96
74. D(C 10,C 8,C 7,H 17) -179.96 0.000009 -0.06 -180.02
75. D(C 10,C 8,C 7,C 6) 0.10 0.000023 -0.09 0.01
76. D(O 9,C 8,C 7,H 17) -0.04 0.000008 -0.05 -0.09
77. D(O 9,C 8,C 7,C 6) -179.99 0.000022 -0.07 -180.06
78. D(H 18,O 9,C 8,C 10) -1.03 -0.000224 0.76 -0.27
79. D(H 18,O 9,C 8,C 7) 179.05 -0.000223 0.75 179.80
80. D(C 12,C 10,C 8,C 7) -0.21 -0.000050 0.19 -0.02
81. D(O 11,C 10,C 8,O 9) -0.02 -0.000031 0.01 -0.01
82. D(O 11,C 10,C 8,C 7) 179.89 -0.000032 0.02 179.92
83. D(C 12,C 10,C 8,O 9) 179.87 -0.000049 0.18 180.05
84. D(H 19,O 11,C 10,C 12) -0.60 -0.000013 -0.42 -1.02
85. D(H 19,O 11,C 10,C 8) 179.28 -0.000032 -0.24 179.04
86. D(H 20,C 12,C 10,O 11) -0.12 -0.000023 0.14 0.02
87. D(H 20,C 12,C 10,C 8) 180.00 -0.000002 -0.06 179.94
88. D(C 5,C 12,C 10,O 11) -179.92 0.000032 0.02 -179.91
89. D(C 5,C 12,C 10,C 8) 0.20 0.000053 -0.18 0.01
90. D(H 20,C 12,C 5,C 6) -179.87 0.000021 -0.07 -179.94
91. D(H 20,C 12,C 5,C 4) 0.30 0.000049 -0.16 0.13
92. D(C 10,C 12,C 5,C 6) -0.07 -0.000031 0.07 -0.00
93. D(C 10,C 12,C 5,C 4) -179.90 -0.000003 -0.03 -179.93
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.742 %)
Internal coordinates : 0.000 s ( 0.906 %)
B/P matrices and projection : 0.001 s (34.734 %)
Hessian update/contruction : 0.000 s (11.084 %)
Making the step : 0.001 s (32.592 %)
Converting the step to Cartesian: 0.000 s ( 2.925 %)
Storing new data : 0.000 s ( 1.030 %)
Checking convergence : 0.000 s ( 1.319 %)
Final printing : 0.000 s (14.627 %)
Total time : 0.002 s
Time for energy+gradient : 5.458 s
Time for complete geometry iter : 5.991 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.241649 0.619139 -0.492879
C -3.769640 -0.627789 -0.193902
O -4.519683 -1.578325 -0.019087
C -2.302906 -0.700757 -0.107866
C -1.472804 0.362344 -0.296851
C -0.018383 0.375781 -0.225138
C 0.672350 1.590007 -0.447518
C 2.069810 1.659341 -0.389020
C 2.816639 0.507541 -0.104641
O 4.165671 0.544761 -0.043102
C 2.134654 -0.723464 0.121507
O 2.966434 -1.779263 0.388022
C 0.746931 -0.787725 0.062641
H -5.216211 0.513799 -0.514224
H -1.932093 -1.708853 0.130973
H -1.945841 1.330728 -0.531404
H 0.093359 2.498759 -0.671312
H 2.605517 2.603809 -0.561500
H 4.463842 -0.364885 0.169838
H 2.442422 -2.584648 0.547616
H 0.241581 -1.750300 0.240039
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.015555 1.170003 -0.931407
1 C 6.0000 0 12.011 -7.123588 -1.186349 -0.366422
2 O 8.0000 0 15.999 -8.540963 -2.982602 -0.036069
3 C 6.0000 0 12.011 -4.351862 -1.324238 -0.203836
4 C 6.0000 0 12.011 -2.783197 0.684730 -0.560967
5 C 6.0000 0 12.011 -0.034738 0.710123 -0.425449
6 C 6.0000 0 12.011 1.270557 3.004678 -0.845686
7 C 6.0000 0 12.011 3.911374 3.135700 -0.735142
8 C 6.0000 0 12.011 5.322676 0.959113 -0.197743
9 O 8.0000 0 15.999 7.871976 1.029449 -0.081451
10 C 6.0000 0 12.011 4.033911 -1.367150 0.229615
11 O 8.0000 0 15.999 5.605747 -3.362321 0.733256
12 C 6.0000 0 12.011 1.411494 -1.488585 0.118375
13 H 1.0000 0 1.008 -9.857210 0.970940 -0.971743
14 H 1.0000 0 1.008 -3.651126 -3.229263 0.247503
15 H 1.0000 0 1.008 -3.677107 2.514712 -1.004209
16 H 1.0000 0 1.008 0.176423 4.721971 -1.268596
17 H 1.0000 0 1.008 4.923713 4.920487 -1.061081
18 H 1.0000 0 1.008 8.435440 -0.689532 0.320947
19 H 1.0000 0 1.008 4.615509 -4.884278 1.034845
20 H 1.0000 0 1.008 0.456522 -3.307588 0.453608
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366385355175 0.00000000 0.00000000
O 2 1 0 1.223373503573 121.90611103 0.00000000
C 2 1 3 1.471065822796 113.73386182 179.98729938
C 4 2 1 1.361971704516 124.11516612 0.35745358
C 5 4 2 1.456250351243 127.52368650 179.76445012
C 6 5 4 1.414535032129 119.20107956 180.30243131
C 7 6 5 1.400401315792 121.54829639 179.92626081
C 8 7 6 1.401880452505 119.96101811 0.00000000
O 9 8 7 1.350947257737 121.23722590 179.93909123
C 9 8 7 1.425349303234 119.13534152 0.00000000
O 11 9 8 1.370255419967 113.94573737 179.91521379
C 11 9 8 1.390456795658 120.71215260 0.00000000
H 1 2 3 0.980470401396 104.48225808 0.11352489
H 4 2 1 1.100365488877 113.21211213 180.13040570
H 5 4 2 1.102972631466 116.96386306 359.80287790
H 7 6 5 1.100520376903 118.93922061 359.93187126
H 8 7 6 1.099432757661 121.48079990 180.03449482
H 10 9 8 0.980665636675 106.73553705 179.79918086
H 12 11 9 0.974014145323 110.02375020 179.04434613
H 13 11 9 1.101543766541 119.43462415 179.94769286
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582094114682 0.00000000 0.00000000
O 2 1 0 2.311840881248 121.90611103 0.00000000
C 2 1 3 2.779911530057 113.73386182 179.98729938
C 4 2 1 2.573753523684 124.11516612 0.35745358
C 5 4 2 2.751914346275 127.52368650 179.76445012
C 6 5 4 2.673083817561 119.20107956 180.30243131
C 7 6 5 2.646374964431 121.54829639 179.92626081
C 8 7 6 2.649170127732 119.96101811 0.00000000
O 9 8 7 2.552920338494 121.23722590 179.93909123
C 9 8 7 2.693519828288 119.13534152 0.00000000
O 11 9 8 2.589407477259 113.94573737 179.91521379
C 11 9 8 2.627582544844 120.71215260 0.00000000
H 1 2 3 1.852820541054 104.48225808 0.11352489
H 4 2 1 2.079389421196 113.21211213 180.13040570
H 5 4 2 2.084316206682 116.96386306 359.80287790
H 7 6 5 2.079682117147 118.93922061 359.93187126
H 8 7 6 2.077626814640 121.48079990 180.03449482
H 10 9 8 1.853189482264 106.73553705 179.79918086
H 12 11 9 1.840619985226 110.02375020 179.04434613
H 13 11 9 2.081616043291 119.43462415 179.94769286
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4229
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10837
la=0 lb=0: 1254 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.325522154250 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.280e-04
Time for diagonalization ... 0.005 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 ... 0.008 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 ... 104056
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4955
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4694289373088623 0.00e+00 1.45e-04 1.51e-03 5.25e-03 0.700 0.2
Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization
Will do a full diagonalization
2 -647.4694654976968877 -3.66e-05 1.40e-04 1.42e-03 4.07e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -647.4694936538290904 -2.82e-05 3.34e-04 3.30e-03 2.89e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -647.4695585377129419 -6.49e-05 6.07e-05 6.40e-04 8.84e-05 0.1
5 -647.4695569327840303 1.60e-06 4.50e-05 5.55e-04 2.92e-04 0.1
6 -647.4695588158564306 -1.88e-06 1.69e-05 1.50e-04 3.30e-05 0.1
7 -647.4695587000779824 1.16e-07 1.23e-05 1.13e-04 7.65e-05 0.1
8 -647.4695588378182265 -1.38e-07 7.83e-06 6.76e-05 1.65e-05 0.1
9 -647.4695588174114391 2.04e-08 5.53e-06 4.67e-05 3.41e-05 0.1
10 -647.4695588369287407 -1.95e-08 2.35e-06 2.96e-05 4.28e-06 0.1
11 -647.4695588382929827 -1.36e-09 1.52e-06 2.07e-05 8.27e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46955883586054 Eh -17618.54241 eV
Components:
Nuclear Repulsion : 717.32552215424960 Eh 19519.41981 eV
Electronic Energy : -1364.79508099011014 Eh -37137.96221 eV
One Electron Energy: -2306.13579901915682 Eh -62753.14540 eV
Two Electron Energy: 941.34071802904668 Eh 25615.18319 eV
Virial components:
Potential Energy : -1289.15872116855326 Eh -35079.79223 eV
Kinetic Energy : 641.68916233269272 Eh 17461.24982 eV
Virial Ratio : 2.00900809432741
DFT components:
N(Alpha) : 47.000007484872 electrons
N(Beta) : 47.000007484872 electrons
N(Total) : 94.000014969745 electrons
E(X) : -82.111099256780 Eh
E(C) : -3.180912952973 Eh
E(XC) : -85.292012209753 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3642e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0734e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5217e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8858e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.2693e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4237e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022689010
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.492247845780
------------------------- --------------------
************************************************************
* 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 : -0.000238502 0.000126783 -0.000040068
2 C : -0.000279435 -0.000062765 -0.000000127
3 O : -0.000203182 -0.000163301 0.000026212
4 C : -0.000280708 -0.000147825 0.000017436
5 C : -0.000199409 0.000087927 -0.000030155
6 C : -0.000076737 0.000107223 -0.000027699
7 C : -0.000022068 0.000378124 -0.000082042
8 C : 0.000175157 0.000354898 -0.000066430
9 C : 0.000293231 0.000064196 0.000001574
10 O : 0.000401684 0.000063672 0.000007386
11 C : 0.000250920 -0.000205224 0.000056571
12 O : 0.000196572 -0.000343722 0.000083022
13 C : 0.000027740 -0.000243462 0.000052552
14 H : -0.000056407 0.000003019 -0.000003378
15 H : -0.000073248 -0.000090851 0.000016078
16 H : -0.000071316 0.000062422 -0.000017437
17 H : -0.000015160 0.000135210 -0.000029646
18 H : 0.000054487 0.000112540 -0.000021064
19 H : 0.000076950 -0.000000455 0.000004136
20 H : 0.000035514 -0.000105873 0.000025112
21 H : 0.000003919 -0.000132539 0.000027965
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 ... 0.0011804833
RMS gradient ... 0.0001487269
MAX gradient ... 0.0004016836
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000173880 -0.000168748 -0.000017754
2 C : -0.000251959 0.000335184 0.000068686
3 O : 0.000048179 -0.000048676 -0.000009922
4 C : -0.000207179 -0.000677328 0.000017675
5 C : 0.000245838 0.000699520 -0.000076527
6 C : -0.000138804 0.000595344 -0.000165757
7 C : -0.000386233 0.000032944 0.000024845
8 C : 0.000451246 0.000130235 -0.000017360
9 C : 0.000952899 0.000388897 0.000066675
10 O : -0.000776079 -0.000077335 -0.000112903
11 C : 0.000038551 -0.000343676 0.000099899
12 O : -0.000581672 0.000031596 -0.000149250
13 C : 0.000639361 -0.001089443 0.000253570
14 H : 0.000110174 -0.000082229 0.000048114
15 H : -0.000203264 -0.000121002 0.000021828
16 H : 0.000002972 0.000051043 -0.000064347
17 H : 0.000001432 0.000035877 -0.000018487
18 H : -0.000097184 0.000166494 -0.000021412
19 H : 0.000052193 0.000000103 0.000020525
20 H : 0.000245681 0.000009319 0.000092887
21 H : -0.000320033 0.000131882 -0.000060987
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000495935 0.0001049117 -0.0005245505
Norm of the Cartesian gradient ... 0.0024960446
RMS gradient ... 0.0003144721
MAX gradient ... 0.0010894428
-------
TIMINGS
-------
Total SCF gradient time .... 0.748 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.048 sec ( 6.5%)
RI-J Coulomb gradient .... 0.206 sec ( 27.6%)
XC gradient .... 0.454 sec ( 60.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.492247846 Eh
Current gradient norm .... 0.002496045 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 .... 0.999626961
Lowest eigenvalues of augmented Hessian:
-0.000012877 0.004175918 0.015620274 0.017839391 0.021285132
Length of the computed step .... 0.027322061
The final length of the internal step .... 0.027322061
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0028331657
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0037777600 RMS(Int)= 1.1271965580
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006443
Previously predicted energy change .... -0.000020522
Actually observed energy change .... -0.000024687
Ratio of predicted to observed change .... 1.202936518
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000246869 0.0000050000 NO
RMS gradient 0.0001948415 0.0001000000 NO
MAX gradient 0.0008330758 0.0003000000 NO
RMS step 0.0028331657 0.0020000000 NO
MAX step 0.0173509454 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.14
Max(Dihed) 0.99 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) 1.3664 -0.000344 0.0003 1.3667
2. B(O 2,C 1) 1.2234 0.000010 -0.0001 1.2233
3. B(C 3,C 1) 1.4711 -0.000086 0.0005 1.4716
4. B(C 4,C 3) 1.3620 0.000833 -0.0005 1.3614
5. B(C 5,C 4) 1.4563 0.000080 -0.0002 1.4560
6. B(C 6,C 5) 1.4145 0.000040 0.0001 1.4147
7. B(C 7,C 6) 1.4004 0.000322 -0.0004 1.4000
8. B(C 8,C 7) 1.4019 0.000228 -0.0001 1.4018
9. B(O 9,C 8) 1.3509 -0.000729 0.0010 1.3520
10. B(C 10,C 8) 1.4253 0.000661 -0.0008 1.4245
11. B(O 11,C 10) 1.3703 -0.000248 0.0002 1.3705
12. B(C 12,C 10) 1.3905 -0.000022 0.0002 1.3906
13. B(C 12,C 5) 1.4221 0.000711 -0.0008 1.4213
14. B(H 13,O 0) 0.9805 -0.000100 0.0001 0.9806
15. B(H 14,C 3) 1.1004 0.000050 -0.0001 1.1003
16. B(H 15,C 4) 1.1030 0.000056 -0.0001 1.1029
17. B(H 16,C 6) 1.1005 0.000034 -0.0001 1.1005
18. B(H 17,C 7) 1.0994 0.000100 -0.0002 1.0993
19. B(H 18,O 9) 0.9807 0.000015 -0.0000 0.9806
20. B(H 19,O 11) 0.9740 -0.000129 0.0002 0.9742
21. B(H 20,C 12) 1.1015 0.000020 0.0000 1.1016
22. A(C 1,O 0,H 13) 104.48 -0.000199 0.06 104.54
23. A(O 0,C 1,O 2) 121.91 0.000136 0.01 121.92
24. A(O 2,C 1,C 3) 124.36 -0.000026 -0.00 124.36
25. A(O 0,C 1,C 3) 113.73 -0.000111 -0.01 113.72
26. A(C 4,C 3,H 14) 122.67 0.000349 -0.10 122.57
27. A(C 1,C 3,C 4) 124.12 -0.000217 0.05 124.17
28. A(C 1,C 3,H 14) 113.21 -0.000133 0.05 113.26
29. A(C 3,C 4,C 5) 127.52 0.000003 0.01 127.53
30. A(C 3,C 4,H 15) 116.96 0.000025 -0.01 116.95
31. A(C 5,C 4,H 15) 115.51 -0.000027 0.01 115.52
32. A(C 6,C 5,C 12) 118.12 0.000198 -0.04 118.08
33. A(C 4,C 5,C 6) 119.20 -0.000059 0.01 119.21
34. A(C 4,C 5,C 12) 122.68 -0.000139 0.04 122.71
35. A(C 5,C 6,C 7) 121.55 0.000008 -0.01 121.53
36. A(C 7,C 6,H 16) 119.51 -0.000023 0.01 119.52
37. A(C 5,C 6,H 16) 118.94 0.000016 0.01 118.95
38. A(C 8,C 7,H 17) 118.56 0.000228 -0.05 118.50
39. A(C 6,C 7,H 17) 121.48 -0.000125 0.03 121.51
40. A(C 6,C 7,C 8) 119.96 -0.000104 0.03 119.99
41. A(O 9,C 8,C 10) 119.63 -0.000039 0.02 119.65
42. A(C 7,C 8,C 10) 119.14 0.000088 -0.00 119.13
43. A(C 7,C 8,O 9) 121.24 -0.000049 -0.02 121.21
44. A(C 8,O 9,H 18) 106.74 0.000095 -0.01 106.73
45. A(C 8,C 10,C 12) 120.71 0.000029 -0.04 120.67
46. A(C 8,C 10,O 11) 113.95 0.000081 0.03 113.97
47. A(O 11,C 10,C 12) 125.34 -0.000111 0.02 125.36
48. A(C 10,O 11,H 19) 110.02 0.000399 -0.11 109.91
49. A(C 10,C 12,H 20) 119.43 0.000473 -0.14 119.29
50. A(C 5,C 12,H 20) 120.04 -0.000253 0.07 120.12
51. A(C 5,C 12,C 10) 120.52 -0.000219 0.07 120.59
52. D(O 2,C 1,O 0,H 13) 0.11 0.000039 0.07 0.18
53. D(C 3,C 1,O 0,H 13) -179.90 -0.000002 0.06 -179.84
54. D(H 14,C 3,C 1,O 0) -179.87 0.000015 -0.07 -179.94
55. D(C 4,C 3,C 1,O 0) 0.36 0.000059 -0.19 0.17
56. D(C 4,C 3,C 1,O 2) -179.66 0.000017 -0.19 -179.85
57. D(H 14,C 3,C 1,O 2) 0.12 -0.000027 -0.08 0.04
58. D(C 5,C 4,C 3,C 1) 179.76 -0.000050 0.10 179.86
59. D(H 15,C 4,C 3,H 14) -179.95 -0.000001 -0.03 -179.98
60. D(C 5,C 4,C 3,H 14) 0.01 -0.000001 -0.02 -0.01
61. D(H 15,C 4,C 3,C 1) -0.20 -0.000051 0.09 -0.10
62. D(C 12,C 5,C 4,H 15) -179.81 0.000020 -0.13 -179.93
63. D(C 6,C 5,C 4,H 15) 0.26 0.000029 -0.16 0.10
64. D(C 12,C 5,C 4,C 3) 0.23 0.000019 -0.13 0.10
65. D(C 6,C 5,C 4,C 3) -179.70 0.000028 -0.17 -179.87
66. D(C 7,C 6,C 5,C 4) 179.93 0.000008 0.01 179.94
67. D(H 16,C 6,C 5,C 12) 180.00 0.000003 0.00 180.00
68. D(H 16,C 6,C 5,C 4) -0.07 -0.000006 0.04 -0.03
69. D(C 7,C 6,C 5,C 12) -0.01 0.000016 -0.03 -0.03
70. D(H 17,C 7,C 6,H 16) 0.03 0.000007 -0.03 -0.00
71. D(C 8,C 7,C 6,H 16) 180.00 0.000012 -0.03 179.97
72. D(C 8,C 7,C 6,C 5) 0.00 -0.000002 0.01 0.01
73. D(H 17,C 7,C 6,C 5) -179.97 -0.000007 -0.00 -179.97
74. D(C 10,C 8,C 7,H 17) 179.98 -0.000006 0.00 179.98
75. D(C 10,C 8,C 7,C 6) 0.01 -0.000011 -0.00 0.00
76. D(O 9,C 8,C 7,H 17) -0.09 -0.000030 0.05 -0.04
77. D(O 9,C 8,C 7,C 6) 179.94 -0.000035 0.05 179.99
78. D(H 18,O 9,C 8,C 10) -0.27 -0.000030 0.32 0.05
79. D(H 18,O 9,C 8,C 7) 179.80 -0.000006 0.27 180.07
80. D(C 12,C 10,C 8,C 7) -0.02 0.000008 0.02 0.00
81. D(O 11,C 10,C 8,O 9) -0.02 0.000023 -0.00 -0.02
82. D(O 11,C 10,C 8,C 7) 179.92 -0.000001 0.05 179.96
83. D(C 12,C 10,C 8,O 9) -179.95 0.000032 -0.03 -179.98
84. D(H 19,O 11,C 10,C 12) -1.03 -0.000079 0.99 -0.03
85. D(H 19,O 11,C 10,C 8) 179.04 -0.000070 0.97 180.02
86. D(H 20,C 12,C 10,O 11) 0.02 -0.000004 0.02 0.04
87. D(H 20,C 12,C 10,C 8) 179.95 -0.000013 0.04 179.99
88. D(C 5,C 12,C 10,O 11) -179.91 0.000016 -0.06 -179.97
89. D(C 5,C 12,C 10,C 8) 0.02 0.000007 -0.04 -0.03
90. D(H 20,C 12,C 5,C 6) -179.94 0.000001 -0.04 -179.97
91. D(H 20,C 12,C 5,C 4) 0.14 0.000010 -0.08 0.06
92. D(C 10,C 12,C 5,C 6) -0.00 -0.000019 0.04 0.04
93. D(C 10,C 12,C 5,C 4) -179.93 -0.000010 0.01 -179.93
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.983 %)
Internal coordinates : 0.000 s ( 0.928 %)
B/P matrices and projection : 0.001 s (40.142 %)
Hessian update/contruction : 0.000 s (11.961 %)
Making the step : 0.001 s (29.547 %)
Converting the step to Cartesian: 0.000 s ( 2.622 %)
Storing new data : 0.000 s ( 0.983 %)
Checking convergence : 0.000 s ( 1.147 %)
Final printing : 0.000 s (11.578 %)
Total time : 0.002 s
Time for energy+gradient : 5.210 s
Time for complete geometry iter : 5.808 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.243108 0.619172 -0.490994
C -3.770066 -0.628493 -0.195308
O -4.519087 -1.580509 -0.024615
C -2.302851 -0.699974 -0.107581
C -1.472928 0.362779 -0.295397
C -0.018719 0.376081 -0.223774
C 0.672456 1.589766 -0.448496
C 2.069580 1.658375 -0.390300
C 2.816337 0.507083 -0.104122
O 4.166372 0.545081 -0.042151
C 2.134682 -0.722748 0.124266
O 2.966057 -1.778487 0.393403
C 0.746750 -0.786086 0.065228
H -5.217822 0.514096 -0.513168
H -1.930370 -1.707746 0.129776
H -1.946027 1.331282 -0.528993
H 0.093864 2.498428 -0.673346
H 2.606164 2.601851 -0.564505
H 4.465037 -0.365049 0.167826
H 2.440661 -2.585875 0.539036
H 0.243017 -1.749026 0.245408
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.018311 1.170065 -0.927844
1 C 6.0000 0 12.011 -7.124393 -1.187679 -0.369079
2 O 8.0000 0 15.999 -8.539837 -2.986730 -0.046516
3 C 6.0000 0 12.011 -4.351757 -1.322758 -0.203298
4 C 6.0000 0 12.011 -2.783431 0.685553 -0.558220
5 C 6.0000 0 12.011 -0.035374 0.710689 -0.422872
6 C 6.0000 0 12.011 1.270758 3.004222 -0.847534
7 C 6.0000 0 12.011 3.910939 3.133875 -0.737559
8 C 6.0000 0 12.011 5.322106 0.958248 -0.196761
9 O 8.0000 0 15.999 7.873302 1.030053 -0.079654
10 C 6.0000 0 12.011 4.033964 -1.365795 0.234829
11 O 8.0000 0 15.999 5.605035 -3.360854 0.743423
12 C 6.0000 0 12.011 1.411153 -1.485488 0.123262
13 H 1.0000 0 1.008 -9.860255 0.971501 -0.969748
14 H 1.0000 0 1.008 -3.647871 -3.227172 0.245241
15 H 1.0000 0 1.008 -3.677457 2.515758 -0.999651
16 H 1.0000 0 1.008 0.177377 4.721344 -1.272440
17 H 1.0000 0 1.008 4.924937 4.916786 -1.066761
18 H 1.0000 0 1.008 8.437696 -0.689843 0.317145
19 H 1.0000 0 1.008 4.612182 -4.886595 1.018630
20 H 1.0000 0 1.008 0.459235 -3.305180 0.463754
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366698534246 0.00000000 0.00000000
O 2 1 0 1.223316635418 121.91825773 0.00000000
C 2 1 3 1.471573104430 113.72429977 179.98019336
C 4 2 1 1.361429386853 124.16993301 0.17113088
C 5 4 2 1.456032636787 127.53009721 179.86508997
C 6 5 4 1.414657131632 119.20876847 180.13206408
C 7 6 5 1.400016993411 121.53457044 179.93665592
C 8 7 6 1.401791599067 119.99026153 0.00000000
O 9 8 7 1.351990055148 121.21299492 179.98353674
C 9 8 7 1.424534536761 119.13479922 0.00000000
O 11 9 8 1.370476146805 113.97008905 179.95751263
C 11 9 8 1.390630092652 120.67031999 0.00000000
H 1 2 3 0.980612462124 104.54319391 0.18428967
H 4 2 1 1.100311497891 113.25783609 180.05553844
H 5 4 2 1.102898766933 116.95040370 359.89652889
H 7 6 5 1.100451546764 118.94599777 359.97245629
H 8 7 6 1.099280393338 121.50599645 180.03115070
H 10 9 8 0.980626115430 106.72958022 180.06569583
H 12 11 9 0.974229742678 109.91480576 180.01747283
H 13 11 9 1.101574057574 119.29248510 179.98755422
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582685937357 0.00000000 0.00000000
O 2 1 0 2.311733416009 121.91825773 0.00000000
C 2 1 3 2.780870153416 113.72429977 179.98019336
C 4 2 1 2.572728691824 124.16993301 0.17113088
C 5 4 2 2.751502925578 127.53009721 179.86508997
C 6 5 4 2.673314552183 119.20876847 180.13206408
C 7 6 5 2.645648700382 121.53457044 179.93665592
C 8 7 6 2.649002219068 119.99026153 0.00000000
O 9 8 7 2.554890940014 121.21299492 179.98353674
C 9 8 7 2.691980142791 119.13479922 0.00000000
O 11 9 8 2.589824590534 113.97008905 179.95751263
C 11 9 8 2.627910028702 120.67031999 0.00000000
H 1 2 3 1.853088996925 104.54319391 0.18428967
H 4 2 1 2.079287393018 113.25783609 180.05553844
H 5 4 2 2.084176622942 116.95040370 359.89652889
H 7 6 5 2.079552047033 118.94599777 359.97245629
H 8 7 6 2.077338887799 121.50599645 180.03115070
H 10 9 8 1.853114797933 106.72958022 180.06569583
H 12 11 9 1.841027405183 109.91480576 180.01747283
H 13 11 9 2.081673285048 119.29248510 179.98755422
************************************************************
* 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4229
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10836
la=0 lb=0: 1254 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.306748708245 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.273e-04
Time for diagonalization ... 0.003 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 ... 104055
Total number of batches ... 1636
Average number of points per batch ... 63
Average number of grid points per atom ... 4955
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4695132559099875 0.00e+00 9.85e-05 1.92e-03 3.92e-03 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization
Will do a full diagonalization
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -647.4695282638426761 -1.50e-05 3.16e-04 5.98e-03 2.85e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -647.4695657335598753 -3.75e-05 3.68e-05 3.20e-04 9.60e-05 0.1
4 -647.4695657498737091 -1.63e-08 2.44e-05 3.10e-04 1.02e-04 0.1
5 -647.4695658977477706 -1.48e-07 1.92e-05 1.80e-04 6.94e-05 0.2
6 -647.4695659627709574 -6.50e-08 1.15e-05 9.55e-05 3.23e-05 0.1
7 -647.4695659845317550 -2.18e-08 1.02e-05 8.59e-05 2.93e-05 0.2
8 -647.4695659974515820 -1.29e-08 7.43e-06 8.33e-05 2.04e-05 0.1
9 -647.4695660066747678 -9.22e-09 5.93e-06 4.97e-05 1.36e-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 : -647.46956601363445 Eh -17618.54260 eV
Components:
Nuclear Repulsion : 717.30674870824464 Eh 19518.90895 eV
Electronic Energy : -1364.77631472187909 Eh -37137.45156 eV
One Electron Energy: -2306.09772094475875 Eh -62752.10924 eV
Two Electron Energy: 941.32140622287966 Eh 25614.65769 eV
Virial components:
Potential Energy : -1289.16037389496569 Eh -35079.83720 eV
Kinetic Energy : 641.69080788133112 Eh 17461.29460 eV
Virial Ratio : 2.00900551801791
DFT components:
N(Alpha) : 47.000008105722 electrons
N(Beta) : 47.000008105722 electrons
N(Total) : 94.000016211443 electrons
E(X) : -82.111336253367 Eh
E(C) : -3.180898201176 Eh
E(XC) : -85.292234454543 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.2232e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.9667e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.9272e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8518e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3585e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4915e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022689298
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.492255311289
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000238622 0.000126794 -0.000039724
2 C : -0.000279379 -0.000062896 -0.000000370
3 O : -0.000203093 -0.000163572 0.000025547
4 C : -0.000280685 -0.000147720 0.000017381
5 C : -0.000199395 0.000088027 -0.000029788
6 C : -0.000076872 0.000107295 -0.000027514
7 C : -0.000021990 0.000377903 -0.000082531
8 C : 0.000175121 0.000354573 -0.000067017
9 C : 0.000293198 0.000064097 0.000001525
10 O : 0.000401692 0.000063702 0.000007262
11 C : 0.000250890 -0.000205116 0.000056988
12 O : 0.000196296 -0.000343743 0.000083894
13 C : 0.000027734 -0.000242894 0.000053147
14 H : -0.000056413 0.000003067 -0.000003409
15 H : -0.000073198 -0.000090808 0.000015916
16 H : -0.000071299 0.000062457 -0.000017281
17 H : -0.000015145 0.000135188 -0.000029850
18 H : 0.000054563 0.000112491 -0.000021280
19 H : 0.000076961 -0.000000426 0.000004098
20 H : 0.000035648 -0.000105928 0.000024549
21 H : 0.000003986 -0.000132492 0.000028457
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 ... 0.0011802938
RMS gradient ... 0.0001487030
MAX gradient ... 0.0004016915
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000120480 -0.000026425 -0.000083350
2 C : -0.000345423 0.000182310 0.000071917
3 O : 0.000014253 -0.000099709 -0.000026676
4 C : 0.000181640 -0.000265106 0.000012248
5 C : 0.000270450 0.000258440 -0.000010442
6 C : -0.000214637 0.000229108 -0.000011410
7 C : -0.000160943 0.000034202 -0.000043113
8 C : 0.000194032 0.000031096 -0.000015395
9 C : -0.000038326 0.000084110 -0.000024333
10 O : -0.000014713 -0.000066679 0.000019088
11 C : 0.000040443 -0.000179555 0.000111203
12 O : -0.000131429 0.000131642 -0.000057405
13 C : 0.000324197 -0.000338115 0.000039297
14 H : -0.000059574 0.000007438 0.000056105
15 H : -0.000073072 -0.000024800 0.000007171
16 H : -0.000010495 -0.000022849 -0.000024199
17 H : 0.000025251 0.000006358 0.000005012
18 H : -0.000095376 0.000038094 0.000006522
19 H : 0.000086238 -0.000006777 -0.000023729
20 H : 0.000037996 -0.000059257 0.000020055
21 H : -0.000150993 0.000086474 -0.000028566
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000416254 0.0001178436 -0.0005205206
Norm of the Cartesian gradient ... 0.0009948478
RMS gradient ... 0.0001253390
MAX gradient ... 0.0003454229
-------
TIMINGS
-------
Total SCF gradient time .... 0.710 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.039 sec ( 5.5%)
RI-J Coulomb gradient .... 0.198 sec ( 27.8%)
XC gradient .... 0.431 sec ( 60.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21
Number of internal coordinates .... 93
Current Energy .... -647.492255311 Eh
Current gradient norm .... 0.000994848 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 .... 0.999986783
Lowest eigenvalues of augmented Hessian:
-0.000001891 0.004369373 0.015195296 0.017825484 0.021412867
Length of the computed step .... 0.005141504
The final length of the internal step .... 0.005141504
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0005331492
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0010734156 RMS(Int)= 1.4567304598
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000945
Previously predicted energy change .... -0.000006443
Actually observed energy change .... -0.000007466
Ratio of predicted to observed change .... 1.158650980
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000074655 0.0000050000 NO
RMS gradient 0.0000735756 0.0001000000 YES
MAX gradient 0.0002987026 0.0003000000 YES
RMS step 0.0005331492 0.0020000000 YES
MAX step 0.0020508013 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.06
Max(Dihed) 0.12 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now
***********************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) 1.3667 -0.000043 0.0001 1.3668
2. B(O 2,C 1) 1.2233 0.000068 -0.0001 1.2233
3. B(C 3,C 1) 1.4716 0.000269 -0.0002 1.4714
4. B(C 4,C 3) 1.3614 0.000299 -0.0003 1.3611
5. B(C 5,C 4) 1.4560 -0.000100 0.0001 1.4561
6. B(C 6,C 5) 1.4147 -0.000022 0.0001 1.4147
7. B(C 7,C 6) 1.4000 0.000087 -0.0001 1.3999
8. B(C 8,C 7) 1.4018 0.000098 -0.0001 1.4017
9. B(O 9,C 8) 1.3520 0.000069 0.0001 1.3521
10. B(C 10,C 8) 1.4245 0.000149 -0.0003 1.4243
11. B(O 11,C 10) 1.3705 -0.000122 0.0002 1.3707
12. B(C 12,C 10) 1.3906 -0.000007 0.0000 1.3907
13. B(C 12,C 5) 1.4213 0.000265 -0.0004 1.4209
14. B(H 13,O 0) 0.9806 0.000058 -0.0000 0.9806
15. B(H 14,C 3) 1.1003 0.000002 -0.0000 1.1003
16. B(H 15,C 4) 1.1029 -0.000012 0.0000 1.1029
17. B(H 16,C 6) 1.1005 -0.000007 0.0000 1.1005
18. B(H 17,C 7) 1.0993 -0.000014 0.0000 1.0993
19. B(H 18,O 9) 0.9806 0.000023 0.0000 0.9806
20. B(H 19,O 11) 0.9742 0.000027 0.0000 0.9742
21. B(H 20,C 12) 1.1016 -0.000012 0.0000 1.1016
22. A(C 1,O 0,H 13) 104.54 -0.000010 0.01 104.55
23. A(O 0,C 1,O 2) 121.92 0.000091 -0.01 121.91
24. A(O 2,C 1,C 3) 124.36 -0.000072 0.01 124.37
25. A(O 0,C 1,C 3) 113.72 -0.000019 -0.00 113.72
26. A(C 4,C 3,H 14) 122.57 0.000107 -0.04 122.54
27. A(C 1,C 3,C 4) 124.17 -0.000056 0.02 124.19
28. A(C 1,C 3,H 14) 113.26 -0.000051 0.02 113.27
29. A(C 3,C 4,C 5) 127.53 0.000042 -0.00 127.53
30. A(C 3,C 4,H 15) 116.95 -0.000043 0.01 116.96
31. A(C 5,C 4,H 15) 115.52 0.000000 -0.00 115.52
32. A(C 6,C 5,C 12) 118.08 0.000048 -0.01 118.06
33. A(C 4,C 5,C 6) 119.21 -0.000015 0.00 119.21
34. A(C 4,C 5,C 12) 122.71 -0.000033 0.01 122.72
35. A(C 5,C 6,C 7) 121.53 -0.000029 0.00 121.54
36. A(C 7,C 6,H 16) 119.52 -0.000008 0.00 119.52
37. A(C 5,C 6,H 16) 118.95 0.000037 -0.01 118.94
38. A(C 8,C 7,H 17) 118.50 0.000109 -0.03 118.47
39. A(C 6,C 7,H 17) 121.51 -0.000107 0.02 121.53
40. A(C 6,C 7,C 8) 119.99 -0.000002 0.00 119.99
41. A(O 9,C 8,C 10) 119.65 -0.000026 0.01 119.66
42. A(C 7,C 8,C 10) 119.13 0.000048 -0.01 119.13
43. A(C 7,C 8,O 9) 121.21 -0.000021 0.00 121.21
44. A(C 8,O 9,H 18) 106.73 0.000153 -0.04 106.69
45. A(C 8,C 10,C 12) 120.67 -0.000047 -0.00 120.67
46. A(C 8,C 10,O 11) 113.97 -0.000014 0.01 113.98
47. A(O 11,C 10,C 12) 125.36 0.000060 -0.01 125.35
48. A(C 10,O 11,H 19) 109.91 0.000123 -0.05 109.87
49. A(C 10,C 12,H 20) 119.29 0.000190 -0.06 119.23
50. A(C 5,C 12,H 20) 120.12 -0.000172 0.05 120.16
51. A(C 5,C 12,C 10) 120.59 -0.000018 0.01 120.61
52. D(O 2,C 1,O 0,H 13) 0.18 0.000068 -0.12 0.07
53. D(C 3,C 1,O 0,H 13) -179.84 0.000031 -0.08 -179.92
54. D(H 14,C 3,C 1,O 0) -179.94 0.000013 -0.03 -179.98
55. D(C 4,C 3,C 1,O 0) 0.17 0.000033 -0.09 0.08
56. D(C 4,C 3,C 1,O 2) -179.85 -0.000005 -0.05 -179.90
57. D(H 14,C 3,C 1,O 2) 0.04 -0.000025 0.01 0.04
58. D(C 5,C 4,C 3,C 1) 179.87 -0.000021 0.05 179.91
59. D(H 15,C 4,C 3,H 14) -179.98 -0.000004 -0.01 -179.98
60. D(C 5,C 4,C 3,H 14) -0.01 0.000001 -0.01 -0.02
61. D(H 15,C 4,C 3,C 1) -0.10 -0.000026 0.06 -0.05
62. D(C 12,C 5,C 4,H 15) -179.93 0.000016 -0.07 -180.01
63. D(C 6,C 5,C 4,H 15) 0.10 0.000009 -0.06 0.04
64. D(C 12,C 5,C 4,C 3) 0.10 0.000011 -0.06 0.03
65. D(C 6,C 5,C 4,C 3) -179.87 0.000004 -0.05 -179.92
66. D(C 7,C 6,C 5,C 4) 179.94 0.000002 0.00 179.94
67. D(H 16,C 6,C 5,C 12) -180.00 0.000001 -0.00 -180.00
68. D(H 16,C 6,C 5,C 4) -0.03 0.000008 -0.01 -0.04
69. D(C 7,C 6,C 5,C 12) -0.03 -0.000005 0.01 -0.02
70. D(H 17,C 7,C 6,H 16) -0.00 0.000002 -0.01 -0.01
71. D(C 8,C 7,C 6,H 16) 179.97 -0.000001 -0.00 179.97
72. D(C 8,C 7,C 6,C 5) 0.01 0.000005 -0.01 -0.01
73. D(H 17,C 7,C 6,C 5) -179.97 0.000008 -0.02 -179.99
74. D(C 10,C 8,C 7,H 17) 179.98 -0.000011 0.02 180.01
75. D(C 10,C 8,C 7,C 6) 0.00 -0.000008 0.02 0.02
76. D(O 9,C 8,C 7,H 17) -0.04 -0.000016 0.04 0.00
77. D(O 9,C 8,C 7,C 6) 179.98 -0.000013 0.04 180.02
78. D(H 18,O 9,C 8,C 10) 0.04 0.000020 0.01 0.06
79. D(H 18,O 9,C 8,C 7) -179.93 0.000025 -0.01 -179.94
80. D(C 12,C 10,C 8,C 7) 0.00 0.000011 -0.02 -0.01
81. D(O 11,C 10,C 8,O 9) -0.02 0.000002 -0.01 -0.03
82. D(O 11,C 10,C 8,C 7) 179.96 -0.000003 0.01 179.96
83. D(C 12,C 10,C 8,O 9) -179.97 0.000016 -0.03 -180.01
84. D(H 19,O 11,C 10,C 12) -0.03 -0.000014 0.06 0.03
85. D(H 19,O 11,C 10,C 8) -179.98 0.000001 0.04 -179.95
86. D(H 20,C 12,C 10,O 11) 0.04 0.000007 -0.01 0.03
87. D(H 20,C 12,C 10,C 8) 179.99 -0.000008 0.02 180.01
88. D(C 5,C 12,C 10,O 11) -179.97 0.000005 -0.01 -179.99
89. D(C 5,C 12,C 10,C 8) -0.03 -0.000010 0.01 -0.02
90. D(H 20,C 12,C 5,C 6) -179.98 0.000005 -0.01 -179.99
91. D(H 20,C 12,C 5,C 4) 0.06 -0.000002 -0.00 0.05
92. D(C 10,C 12,C 5,C 6) 0.04 0.000007 -0.01 0.03
93. D(C 10,C 12,C 5,C 4) -179.93 0.000000 0.00 -179.93
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.776 %)
Internal coordinates : 0.000 s ( 0.831 %)
B/P matrices and projection : 0.001 s (37.528 %)
Hessian update/contruction : 0.000 s (11.585 %)
Making the step : 0.001 s (29.712 %)
Converting the step to Cartesian: 0.000 s ( 2.439 %)
Storing new data : 0.000 s ( 0.942 %)
Checking convergence : 0.000 s ( 1.275 %)
Final printing : 0.000 s (14.800 %)
Total time : 0.002 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 12 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.243416 0.619282 -0.489289
C -3.769842 -0.628786 -0.195709
O -4.518598 -1.581181 -0.026411
C -2.302806 -0.699637 -0.107618
C -1.473104 0.363025 -0.294808
C -0.018791 0.376137 -0.223569
C 0.672586 1.589711 -0.448672
C 2.069585 1.658134 -0.390870
C 2.816304 0.506971 -0.104425
O 4.166398 0.545032 -0.042139
C 2.134626 -0.722480 0.124242
O 2.965813 -1.778558 0.393843
C 0.746630 -0.785592 0.065540
H -5.217979 0.513606 -0.513323
H -1.929602 -1.707408 0.128581
H -1.946183 1.331802 -0.527350
H 0.094021 2.498349 -0.673701
H 2.606675 2.601222 -0.565633
H 4.464366 -0.365268 0.168121
H 2.439508 -2.585459 0.538961
H 0.243805 -1.748901 0.246422
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.018893 1.170273 -0.924622
1 C 6.0000 0 12.011 -7.123969 -1.188234 -0.369837
2 O 8.0000 0 15.999 -8.538912 -2.987999 -0.049909
3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369
4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557107
5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484
6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867
7 C 6.0000 0 12.011 3.910950 3.133419 -0.738637
8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335
9 O 8.0000 0 15.999 7.873352 1.029960 -0.079631
10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783
11 O 8.0000 0 15.999 5.604575 -3.360988 0.744254
12 C 6.0000 0 12.011 1.410926 -1.484553 0.123853
13 H 1.0000 0 1.008 -9.860552 0.970574 -0.970040
14 H 1.0000 0 1.008 -3.646419 -3.226533 0.242983
15 H 1.0000 0 1.008 -3.677753 2.516742 -0.996548
16 H 1.0000 0 1.008 0.177675 4.721196 -1.273111
17 H 1.0000 0 1.008 4.925902 4.915597 -1.068892
18 H 1.0000 0 1.008 8.436430 -0.690257 0.317703
19 H 1.0000 0 1.008 4.610001 -4.885809 1.018489
20 H 1.0000 0 1.008 0.460725 -3.304945 0.465671
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366797447241 0.00000000 0.00000000
O 2 1 0 1.223254786788 121.90998709 0.00000000
C 2 1 3 1.471385256715 113.72134212 180.01762253
C 4 2 1 1.361138063536 124.18983148 0.08093666
C 5 4 2 1.456115359705 127.52534442 179.91151721
C 6 5 4 1.414720725244 119.21164526 180.07780881
C 7 6 5 1.399867903409 121.53772379 179.93693159
C 8 7 6 1.401718856519 119.99478492 0.00000000
O 9 8 7 1.352066097792 121.21395799 180.01868916
C 9 8 7 1.424262074223 119.12791740 0.00000000
O 11 9 8 1.370714787537 113.98037189 179.96347690
C 11 9 8 1.390669963440 120.67022747 0.00000000
H 1 2 3 0.980570950865 104.54956399 0.06671303
H 4 2 1 1.100306054738 113.27435455 180.02216568
H 5 4 2 1.102909544183 116.95552205 359.95304988
H 7 6 5 1.100454448446 118.94024587 359.96103456
H 8 7 6 1.099282948178 121.53033615 180.01057992
H 10 9 8 0.980632420394 106.68777918 180.05853893
H 12 11 9 0.974240863784 109.86670944 180.05381027
H 13 11 9 1.101597344531 119.23068505 180.00503388
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582872855828 0.00000000 0.00000000
O 2 1 0 2.311616539037 121.90998709 0.00000000
C 2 1 3 2.780515172681 113.72134212 180.01762253
C 4 2 1 2.572178170540 124.18983148 0.08093666
C 5 4 2 2.751659249240 127.52534442 179.91151721
C 6 5 4 2.673434726694 119.21164526 180.07780881
C 7 6 5 2.645366961109 121.53772379 179.93693159
C 8 7 6 2.648864755575 119.99478492 0.00000000
O 9 8 7 2.555034639787 121.21395799 180.01868916
C 9 8 7 2.691465263212 119.12791740 0.00000000
O 11 9 8 2.590275556160 113.98037189 179.96347690
C 11 9 8 2.627985373571 120.67022747 0.00000000
H 1 2 3 1.853010552014 104.54956399 0.06671303
H 4 2 1 2.079277106951 113.27435455 180.02216568
H 5 4 2 2.084196988994 116.95552205 359.95304988
H 7 6 5 2.079557530418 118.94024587 359.96103456
H 8 7 6 2.077343715746 121.53033615 180.01057992
H 10 9 8 1.853126712589 106.68777918 180.05853893
H 12 11 9 1.841048421027 109.86670944 180.05381027
H 13 11 9 2.081717291018 119.23068505 180.00503388
---------------------
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 2O basis set group => 1
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 12C basis set group => 2
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
Atom 20H 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 2O basis set group => 1
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 12C basis set group => 2
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
Atom 20H 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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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 21
Number of basis functions ... 222
Number of shells ... 102
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 ... 725
# of shells in Aux-J ... 235
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 = 102
=> 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 ... 5253
Shell pairs after pre-screening ... 4229
Total number of primitive shell pairs ... 19499
Primitive shell pairs kept ... 10836
la=0 lb=0: 1254 shell pairs
la=1 lb=0: 1538 shell pairs
la=1 lb=1: 495 shell pairs
la=2 lb=0: 541 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 64 shell pairs
Checking whether 4 symmetric matrices of dimension 222 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.18
MB left = 4086.82
MB needed = 0.76
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329865504889 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.270e-04
Time for diagonalization ... 0.005 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 ... 0.008 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 ... 104055
Total number of batches ... 1635
Average number of points per batch ... 63
Average number of grid points per atom ... 4955
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: 28.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 725
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 222
Nuclear Repulsion ENuc .... 717.3298655049 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -647.4695622585792307 0.00e+00 9.24e-05 8.05e-04 7.05e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -647.4695659118043523 -3.65e-06 2.95e-05 2.73e-04 6.53e-05 0.2
3 -647.4695661152981074 -2.03e-07 2.27e-05 2.09e-04 4.07e-05 0.1
4 -647.4695660668672872 4.84e-08 1.64e-05 1.18e-04 5.77e-05 0.1
5 -647.4695661837043872 -1.17e-07 9.93e-06 1.31e-04 1.73e-05 0.1
6 -647.4695661565957607 2.71e-08 7.01e-06 7.86e-05 2.95e-05 0.1
7 -647.4695661922904719 -3.57e-08 2.97e-06 2.98e-05 5.15e-06 0.1
8 -647.4695661874737880 4.82e-09 2.16e-06 2.29e-05 1.57e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -647.46956619313721 Eh -17618.54261 eV
Components:
Nuclear Repulsion : 717.32986550488943 Eh 19519.53799 eV
Electronic Energy : -1364.79943169802664 Eh -37138.08060 eV
One Electron Energy: -2306.14238596950781 Eh -62753.32464 eV
Two Electron Energy: 941.34295427148129 Eh 25615.24404 eV
Virial components:
Potential Energy : -1289.16257641056472 Eh -35079.89713 eV
Kinetic Energy : 641.69301021742740 Eh 17461.35453 eV
Virial Ratio : 2.00900205531887
DFT components:
N(Alpha) : 47.000008380252 electrons
N(Beta) : 47.000008380252 electrons
N(Total) : 94.000016760504 electrons
E(X) : -82.111772769982 Eh
E(C) : -3.180928460506 Eh
E(XC) : -85.292701230488 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8167e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2910e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1584e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.2971e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5701e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4957e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.819280 -512.0986
1 2.0000 -18.803277 -511.6632
2 2.0000 -18.790489 -511.3152
3 2.0000 -18.730836 -509.6920
4 2.0000 -10.004340 -272.2319
5 2.0000 -9.973361 -271.3890
6 2.0000 -9.971108 -271.3276
7 2.0000 -9.919293 -269.9177
8 2.0000 -9.917844 -269.8782
9 2.0000 -9.917480 -269.8684
10 2.0000 -9.912177 -269.7241
11 2.0000 -9.909832 -269.6602
12 2.0000 -9.904433 -269.5133
13 2.0000 -0.997225 -27.1359
14 2.0000 -0.985452 -26.8155
15 2.0000 -0.967411 -26.3246
16 2.0000 -0.895673 -24.3725
17 2.0000 -0.782709 -21.2986
18 2.0000 -0.722253 -19.6535
19 2.0000 -0.679525 -18.4908
20 2.0000 -0.669223 -18.2105
21 2.0000 -0.599519 -16.3137
22 2.0000 -0.589308 -16.0359
23 2.0000 -0.542491 -14.7619
24 2.0000 -0.515807 -14.0358
25 2.0000 -0.508997 -13.8505
26 2.0000 -0.497487 -13.5373
27 2.0000 -0.447415 -12.1748
28 2.0000 -0.429687 -11.6924
29 2.0000 -0.419455 -11.4139
30 2.0000 -0.400057 -10.8861
31 2.0000 -0.399249 -10.8641
32 2.0000 -0.394286 -10.7291
33 2.0000 -0.384875 -10.4730
34 2.0000 -0.373864 -10.1734
35 2.0000 -0.355862 -9.6835
36 2.0000 -0.347438 -9.4543
37 2.0000 -0.338512 -9.2114
38 2.0000 -0.330656 -8.9976
39 2.0000 -0.322404 -8.7731
40 2.0000 -0.321461 -8.7474
41 2.0000 -0.310316 -8.4441
42 2.0000 -0.263802 -7.1784
43 2.0000 -0.254440 -6.9237
44 2.0000 -0.224193 -6.1006
45 2.0000 -0.216691 -5.8965
46 2.0000 -0.191844 -5.2203
47 0.0000 -0.092024 -2.5041
48 0.0000 -0.041661 -1.1336
49 0.0000 -0.008678 -0.2361
50 0.0000 -0.004069 -0.1107
51 0.0000 0.034765 0.9460
52 0.0000 0.042817 1.1651
53 0.0000 0.050176 1.3653
54 0.0000 0.054523 1.4836
55 0.0000 0.064476 1.7545
56 0.0000 0.096346 2.6217
57 0.0000 0.116621 3.1734
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.166237
1 C : 0.116231
2 O : -0.203589
3 C : -0.083253
4 C : 0.030482
5 C : 0.074947
6 C : -0.021126
7 C : -0.046711
8 C : 0.080412
9 O : -0.134307
10 C : 0.112701
11 O : -0.197939
12 C : -0.079413
13 H : 0.170014
14 H : 0.010868
15 H : 0.010492
16 H : -0.007547
17 H : -0.004160
18 H : 0.180971
19 H : 0.191054
20 H : -0.033890
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.693537 s : 3.693537
pz : 1.750853 p : 4.460026
px : 1.243309
py : 1.465864
dz2 : 0.001837 d : 0.012675
dxz : 0.000323
dyz : 0.002671
dx2y2 : 0.005381
dxy : 0.002463
1 C s : 3.028637 s : 3.028637
pz : 0.873030 p : 2.728767
px : 0.992042
py : 0.863694
dz2 : 0.008544 d : 0.126365
dxz : 0.012974
dyz : 0.024218
dx2y2 : 0.048147
dxy : 0.032481
2 O s : 3.733071 s : 3.733071
pz : 1.406562 p : 4.453508
px : 1.581251
py : 1.465695
dz2 : 0.002005 d : 0.017010
dxz : 0.002065
dyz : 0.003348
dx2y2 : 0.003961
dxy : 0.005630
3 C s : 3.243881 s : 3.243881
pz : 1.042442 p : 2.812223
px : 0.894677
py : 0.875104
dz2 : 0.002334 d : 0.027149
dxz : 0.003429
dyz : 0.003204
dx2y2 : 0.011251
dxy : 0.006932
4 C s : 3.230783 s : 3.230783
pz : 0.924411 p : 2.706690
px : 0.900784
py : 0.881495
dz2 : 0.002192 d : 0.032045
dxz : 0.006633
dyz : 0.003478
dx2y2 : 0.010091
dxy : 0.009651
5 C s : 3.029318 s : 3.029318
pz : 1.009242 p : 2.856157
px : 0.911913
py : 0.935002
dz2 : 0.003331 d : 0.039579
dxz : 0.005954
dyz : 0.006520
dx2y2 : 0.011877
dxy : 0.011896
6 C s : 3.240244 s : 3.240244
pz : 0.987054 p : 2.749334
px : 0.888344
py : 0.873936
dz2 : 0.002329 d : 0.031548
dxz : 0.006191
dyz : 0.003334
dx2y2 : 0.009090
dxy : 0.010604
7 C s : 3.269340 s : 3.269340
pz : 1.029435 p : 2.747637
px : 0.857975
py : 0.860228
dz2 : 0.002570 d : 0.029733
dxz : 0.005646
dyz : 0.003215
dx2y2 : 0.007236
dxy : 0.011066
8 C s : 3.003331 s : 3.003331
pz : 1.004673 p : 2.844404
px : 0.803851
py : 1.035881
dz2 : 0.005794 d : 0.071853
dxz : 0.017975
dyz : 0.005972
dx2y2 : 0.021646
dxy : 0.020466
9 O s : 3.669289 s : 3.669289
pz : 1.752986 p : 4.451088
px : 1.302972
py : 1.395129
dz2 : 0.001842 d : 0.013930
dxz : 0.002568
dyz : 0.001086
dx2y2 : 0.005826
dxy : 0.002608
10 C s : 2.988006 s : 2.988006
pz : 1.040263 p : 2.830127
px : 0.860830
py : 0.929033
dz2 : 0.006154 d : 0.069167
dxz : 0.011646
dyz : 0.011510
dx2y2 : 0.016967
dxy : 0.022890
11 O s : 3.680887 s : 3.680887
pz : 1.795342 p : 4.504376
px : 1.520244
py : 1.188790
dz2 : 0.001835 d : 0.012677
dxz : 0.001999
dyz : 0.001174
dx2y2 : 0.001838
dxy : 0.005830
12 C s : 3.297773 s : 3.297773
pz : 1.046189 p : 2.751891
px : 0.887226
py : 0.818476
dz2 : 0.002673 d : 0.029749
dxz : 0.006245
dyz : 0.002946
dx2y2 : 0.009959
dxy : 0.007926
13 H s : 0.764081 s : 0.764081
pz : 0.016198 p : 0.065905
px : 0.036151
py : 0.013556
14 H s : 0.966515 s : 0.966515
pz : 0.005397 p : 0.022617
px : 0.004665
py : 0.012555
15 H s : 0.966678 s : 0.966678
pz : 0.004703 p : 0.022830
px : 0.006285
py : 0.011842
16 H s : 0.984930 s : 0.984930
pz : 0.005441 p : 0.022616
px : 0.006386
py : 0.010789
17 H s : 0.981514 s : 0.981514
pz : 0.005233 p : 0.022646
px : 0.005989
py : 0.011423
18 H s : 0.748883 s : 0.748883
pz : 0.018553 p : 0.070146
px : 0.016149
py : 0.035444
19 H s : 0.740979 s : 0.740979
pz : 0.018024 p : 0.067967
px : 0.019907
py : 0.030036
20 H s : 1.010858 s : 1.010858
pz : 0.005658 p : 0.023032
px : 0.006214
py : 0.011160
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.044494
1 C : 0.043301
2 O : -0.178123
3 C : -0.086596
4 C : 0.015587
5 C : -0.048393
6 C : -0.018952
7 C : -0.054203
8 C : 0.024864
9 O : -0.016380
10 C : 0.002660
11 O : -0.047171
12 C : -0.060907
13 H : 0.090851
14 H : 0.034140
15 H : 0.038910
16 H : 0.034972
17 H : 0.041419
18 H : 0.093139
19 H : 0.104734
20 H : 0.030642
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.449124 s : 3.449124
pz : 1.719114 p : 4.569790
px : 1.327627
py : 1.523049
dz2 : 0.004163 d : 0.025580
dxz : 0.000452
dyz : 0.003835
dx2y2 : 0.012136
dxy : 0.004994
1 C s : 2.850961 s : 2.850961
pz : 0.859401 p : 2.825338
px : 1.030225
py : 0.935713
dz2 : 0.018824 d : 0.280400
dxz : 0.024233
dyz : 0.048822
dx2y2 : 0.114720
dxy : 0.073801
2 O s : 3.557594 s : 3.557594
pz : 1.406644 p : 4.590638
px : 1.631300
py : 1.552695
dz2 : 0.004177 d : 0.029890
dxz : 0.002773
dyz : 0.004578
dx2y2 : 0.006339
dxy : 0.012021
3 C s : 2.888198 s : 2.888198
pz : 1.028181 p : 3.118576
px : 1.028822
py : 1.061573
dz2 : 0.006604 d : 0.079821
dxz : 0.007907
dyz : 0.006854
dx2y2 : 0.034586
dxy : 0.023869
4 C s : 2.876295 s : 2.876295
pz : 0.916977 p : 3.020410
px : 1.037222
py : 1.066211
dz2 : 0.005765 d : 0.087709
dxz : 0.013996
dyz : 0.007688
dx2y2 : 0.030832
dxy : 0.029427
5 C s : 2.847350 s : 2.847350
pz : 1.001917 p : 3.094253
px : 1.034592
py : 1.057744
dz2 : 0.008209 d : 0.106790
dxz : 0.012202
dyz : 0.014577
dx2y2 : 0.035730
dxy : 0.036072
6 C s : 2.868180 s : 2.868180
pz : 0.981265 p : 3.064793
px : 1.048338
py : 1.035190
dz2 : 0.005738 d : 0.085979
dxz : 0.013408
dyz : 0.007000
dx2y2 : 0.027967
dxy : 0.031866
7 C s : 2.867642 s : 2.867642
pz : 1.017300 p : 3.103240
px : 1.053954
py : 1.031986
dz2 : 0.006397 d : 0.083321
dxz : 0.012641
dyz : 0.006694
dx2y2 : 0.024618
dxy : 0.032971
8 C s : 2.846727 s : 2.846727
pz : 0.989417 p : 2.961137
px : 0.889009
py : 1.082710
dz2 : 0.012470 d : 0.167272
dxz : 0.035715
dyz : 0.012726
dx2y2 : 0.053946
dxy : 0.052414
9 O s : 3.422997 s : 3.422997
pz : 1.728515 p : 4.566226
px : 1.357151
py : 1.480560
dz2 : 0.003550 d : 0.027156
dxz : 0.004164
dyz : 0.001309
dx2y2 : 0.012854
dxy : 0.005279
10 C s : 2.846218 s : 2.846218
pz : 1.017681 p : 2.987067
px : 1.035953
py : 0.933433
dz2 : 0.013228 d : 0.164056
dxz : 0.024497
dyz : 0.023058
dx2y2 : 0.043661
dxy : 0.059612
11 O s : 3.417416 s : 3.417416
pz : 1.766426 p : 4.604361
px : 1.577520
py : 1.260414
dz2 : 0.003612 d : 0.025395
dxz : 0.002453
dyz : 0.002540
dx2y2 : 0.003738
dxy : 0.013053
12 C s : 2.865972 s : 2.865972
pz : 1.036730 p : 3.111086
px : 1.033712
py : 1.040643
dz2 : 0.006583 d : 0.083849
dxz : 0.013583
dyz : 0.006190
dx2y2 : 0.030956
dxy : 0.026537
13 H s : 0.738068 s : 0.738068
pz : 0.042832 p : 0.171082
px : 0.093750
py : 0.034500
14 H s : 0.897272 s : 0.897272
pz : 0.016659 p : 0.068588
px : 0.014270
py : 0.037660
15 H s : 0.893134 s : 0.893134
pz : 0.013744 p : 0.067955
px : 0.018325
py : 0.035886
16 H s : 0.897872 s : 0.897872
pz : 0.015698 p : 0.067156
px : 0.018992
py : 0.032466
17 H s : 0.890507 s : 0.890507
pz : 0.015668 p : 0.068075
px : 0.018007
py : 0.034399
18 H s : 0.731443 s : 0.731443
pz : 0.047554 p : 0.175418
px : 0.035026
py : 0.092838
19 H s : 0.722609 s : 0.722609
pz : 0.047370 p : 0.172658
px : 0.055075
py : 0.070212
20 H s : 0.900372 s : 0.900372
pz : 0.016434 p : 0.068986
px : 0.018672
py : 0.033881
*****************************
* 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 8.1662 8.0000 -0.1662 2.2740 2.2740 0.0000
1 C 5.8838 6.0000 0.1162 4.3781 4.3781 0.0000
2 O 8.2036 8.0000 -0.2036 2.2987 2.2987 -0.0000
3 C 6.0833 6.0000 -0.0833 3.7245 3.7245 0.0000
4 C 5.9695 6.0000 0.0305 3.7955 3.7955 -0.0000
5 C 5.9251 6.0000 0.0749 3.8334 3.8334 -0.0000
6 C 6.0211 6.0000 -0.0211 3.7760 3.7760 0.0000
7 C 6.0467 6.0000 -0.0467 3.8346 3.8346 0.0000
8 C 5.9196 6.0000 0.0804 4.0671 4.0671 -0.0000
9 O 8.1343 8.0000 -0.1343 2.3535 2.3535 -0.0000
10 C 5.8873 6.0000 0.1127 3.9037 3.9037 0.0000
11 O 8.1979 8.0000 -0.1979 2.2683 2.2683 -0.0000
12 C 6.0794 6.0000 -0.0794 3.7464 3.7464 0.0000
13 H 0.8300 1.0000 0.1700 1.0460 1.0460 0.0000
14 H 0.9891 1.0000 0.0109 1.0092 1.0092 0.0000
15 H 0.9895 1.0000 0.0105 1.0155 1.0155 0.0000
16 H 1.0075 1.0000 -0.0075 0.9883 0.9883 0.0000
17 H 1.0042 1.0000 -0.0042 0.9942 0.9942 0.0000
18 H 0.8190 1.0000 0.1810 1.0365 1.0365 -0.0000
19 H 0.8089 1.0000 0.1911 1.0058 1.0058 0.0000
20 H 1.0339 1.0000 -0.0339 1.0041 1.0041 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.2258 B( 0-O , 13-H ) : 0.9432 B( 1-C , 2-O ) : 2.0507
B( 1-C , 3-C ) : 1.0343 B( 3-C , 4-C ) : 1.6347 B( 3-C , 14-H ) : 0.9521
B( 4-C , 5-C ) : 1.1166 B( 4-C , 15-H ) : 0.9542 B( 5-C , 6-C ) : 1.3203
B( 5-C , 12-C ) : 1.2679 B( 6-C , 7-C ) : 1.3435 B( 6-C , 16-H ) : 0.9819
B( 7-C , 8-C ) : 1.3673 B( 7-C , 17-H ) : 0.9829 B( 8-C , 9-O ) : 1.2949
B( 8-C , 10-C ) : 1.2314 B( 9-O , 18-H ) : 0.9367 B( 10-C , 11-O ) : 1.1647
B( 10-C , 12-C ) : 1.3655 B( 11-O , 19-H ) : 0.9477 B( 12-C , 20-H ) : 0.9664
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.641 sec
Sum of individual times .... 1.516 sec ( 92.4%)
SCF preparation .... 0.459 sec ( 28.0%)
Fock matrix formation .... 0.924 sec ( 56.3%)
Startup .... 0.003 sec ( 0.3% of F)
Split-RI-J .... 0.405 sec ( 43.8% of F)
XC integration .... 0.585 sec ( 63.3% of F)
Basis function eval. .... 0.181 sec ( 30.9% of XC)
Density eval. .... 0.105 sec ( 17.9% of XC)
XC-Functional eval. .... 0.033 sec ( 5.7% of XC)
XC-Potential eval. .... 0.118 sec ( 20.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.011 sec ( 0.7%)
Total Energy calculation .... 0.006 sec ( 0.4%)
Population analysis .... 0.033 sec ( 2.0%)
Orbital Transformation .... 0.007 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.012 sec ( 0.7%)
SOSCF solution .... 0.064 sec ( 3.9%)
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.022690302
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -647.492256494806
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 21
Number of basis functions ... 222
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 ... -0.155268 -0.153922 -0.238727
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 : -647.4695661931372115 Eh
Basis : AO
X Y Z
Electronic contribution: -0.267459064 -1.271228858 0.261640669
Nuclear contribution : 1.305393691 1.088367901 -0.170664188
-----------------------------------------
Total Dipole Moment : 1.037934627 -0.182860958 0.090976480
-----------------------------------------
Magnitude (a.u.) : 1.057838901
Magnitude (Debye) : 2.688812803
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.075160 0.010641 0.009321
Rotational constants in MHz : 2253.228306 319.005631 279.443043
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.023292 -0.268133 -0.001254
x,y,z [Debye]: -2.601002 -0.681539 -0.003188
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 10.6 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 ... 71.315 sec (= 1.189 min)
Startup calculation ... 14.422 sec (= 0.240 min) 20.2 %
SCF iterations ... 39.716 sec (= 0.662 min) 55.7 %
Property calculations ... 0.601 sec (= 0.010 min) 0.8 %
SCF Gradient evaluation ... 16.533 sec (= 0.276 min) 23.2 %
Geometry relaxation ... 0.044 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 19 seconds 620 msec
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