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*****************
* O R C A *
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,#'' '''#######################'''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 12:03:45 2026
* Host name: algochem-pc1
* Process ID: 26300
* Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 60
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 89
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,O 0) 1.3695 0.603391
2. B(O 2,C 1) 1.2608 0.899493
3. B(C 3,C 1) 1.4580 0.486753
4. B(C 4,C 3) 1.3193 0.810220
5. B(C 5,C 4) 1.4570 0.488446
6. B(C 6,C 5) 1.3974 0.607974
7. B(C 7,C 6) 1.3766 0.656280
8. B(C 8,C 7) 1.3792 0.650148
9. B(O 9,C 8) 1.3890 0.561591
10. B(C 10,C 8) 1.3797 0.648855
11. B(C 11,C 10) 1.3949 0.613658
12. B(C 11,C 5) 1.3741 0.662491
13. B(H 12,O 0) 1.0307 0.401062
14. B(H 13,C 3) 1.0804 0.373000
15. B(H 14,C 4) 1.0720 0.384683
16. B(H 15,C 6) 1.0796 0.374093
17. B(H 16,C 7) 1.0826 0.369994
18. B(H 17,O 9) 1.0211 0.415447
19. B(H 18,C 10) 1.1003 0.346720
20. B(H 19,C 11) 1.0586 0.404107
21. A(C 1,O 0,H 12) 120.1313 0.352449
22. A(O 2,C 1,C 3) 119.9085 0.441458
23. A(O 0,C 1,O 2) 118.0616 0.455973
24. A(O 0,C 1,C 3) 122.0299 0.411003
25. A(C 4,C 3,H 13) 119.7892 0.371629
26. A(C 1,C 3,H 13) 120.1322 0.340843
27. A(C 1,C 3,C 4) 120.0785 0.436073
28. A(C 5,C 4,H 14) 118.8381 0.342806
29. A(C 3,C 4,H 14) 117.2322 0.373609
30. A(C 3,C 4,C 5) 123.9298 0.436346
31. A(C 6,C 5,C 11) 115.8595 0.437733
32. A(C 4,C 5,C 11) 123.8364 0.420876
33. A(C 4,C 5,C 6) 120.3041 0.414487
34. A(C 5,C 6,C 7) 122.2656 0.436990
35. A(C 7,C 6,H 15) 117.6216 0.358644
36. A(C 5,C 6,H 15) 120.1128 0.354018
37. A(C 8,C 7,H 16) 116.9916 0.357402
38. A(C 6,C 7,H 16) 122.1345 0.357973
39. A(C 6,C 7,C 8) 120.8739 0.442313
40. A(O 9,C 8,C 10) 118.5140 0.427111
41. A(C 7,C 8,C 10) 118.1562 0.441404
42. A(C 7,C 8,O 9) 123.3297 0.427263
43. A(C 8,O 9,H 17) 119.1642 0.350278
44. A(C 8,C 10,C 11) 120.2194 0.436827
45. A(C 11,C 10,H 18) 118.8485 0.350049
46. A(C 8,C 10,H 18) 120.9320 0.353365
47. A(C 5,C 11,C 10) 122.6253 0.438468
48. A(C 10,C 11,H 19) 116.6895 0.359257
49. A(C 5,C 11,H 19) 120.6852 0.363981
50. D(C 3,C 1,O 0,H 12) 141.0933 0.026611
51. D(O 2,C 1,O 0,H 12) -38.9068 0.026611
52. D(H 13,C 3,C 1,O 2) 0.0008 0.016132
53. D(C 4,C 3,C 1,O 0) 0.0005 0.016132
54. D(C 4,C 3,C 1,O 2) -179.9994 0.016132
55. D(H 13,C 3,C 1,O 0) -179.9994 0.016132
56. D(C 5,C 4,C 3,C 1) -179.9997 0.047568
57. D(H 14,C 4,C 3,H 13) -179.9987 0.047568
58. D(H 14,C 4,C 3,C 1) 0.0015 0.047568
59. D(C 5,C 4,C 3,H 13) 0.0001 0.047568
60. D(C 11,C 5,C 4,H 14) 179.9958 0.016245
61. D(C 6,C 5,C 4,H 14) -0.0035 0.016245
62. D(C 6,C 5,C 4,C 3) 179.9977 0.016245
63. D(C 11,C 5,C 4,C 3) -0.0030 0.016245
64. D(C 7,C 6,C 5,C 4) 179.9996 0.025519
65. D(H 15,C 6,C 5,C 11) -179.9985 0.025519
66. D(H 15,C 6,C 5,C 4) 0.0009 0.025519
67. D(C 7,C 6,C 5,C 11) 0.0002 0.025519
68. D(H 16,C 7,C 6,H 15) -0.0002 0.030030
69. D(H 16,C 7,C 6,C 5) -179.9990 0.030030
70. D(C 8,C 7,C 6,H 15) 179.9988 0.030030
71. D(C 8,C 7,C 6,C 5) 0.0000 0.030030
72. D(C 10,C 8,C 7,H 16) 179.9989 0.029432
73. D(C 10,C 8,C 7,C 6) -0.0002 0.029432
74. D(O 9,C 8,C 7,H 16) -0.0008 0.029432
75. D(O 9,C 8,C 7,C 6) -179.9999 0.029432
76. D(H 17,O 9,C 8,C 10) 141.9621 0.022857
77. D(H 17,O 9,C 8,C 7) -38.0382 0.022857
78. D(H 18,C 10,C 8,C 7) 180.0000 0.029307
79. D(C 11,C 10,C 8,O 9) 179.9999 0.029307
80. D(C 11,C 10,C 8,C 7) 0.0001 0.029307
81. D(H 18,C 10,C 8,O 9) -0.0003 0.029307
82. D(H 19,C 11,C 10,H 18) -0.0007 0.026026
83. D(C 5,C 11,C 10,H 18) -179.9998 0.026026
84. D(C 5,C 11,C 10,C 8) 0.0001 0.026026
85. D(H 19,C 11,C 5,C 6) -179.9993 0.030643
86. D(H 19,C 11,C 5,C 4) 0.0014 0.030643
87. D(H 19,C 11,C 10,C 8) 179.9992 0.026026
88. D(C 10,C 11,C 5,C 6) -0.0003 0.030643
89. D(C 10,C 11,C 5,C 4) -179.9996 0.030643
-----------------------------------------------------------------
Number of atoms .... 20
Number of degrees of freedom .... 89
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.141444 -0.622189 -0.648732
C -3.644708 0.407311 0.105512
O -4.465983 1.197182 0.645179
C -2.212854 0.606422 0.294729
C -1.350538 -0.218030 -0.268415
C 0.095412 -0.097916 -0.135373
C 0.940156 -1.015433 -0.765754
C 2.311179 -0.940113 -0.667268
C 2.914080 0.058647 0.068332
O 4.291070 0.182849 0.202054
C 2.105098 0.979255 0.702085
C 0.717563 0.888125 0.591727
H -4.990032 -1.122751 -0.346038
H -1.854511 1.429227 0.896300
H -1.750844 -1.020027 -0.856455
H 0.524027 -1.818610 -1.355100
H 2.963648 -1.652111 -1.156566
H 4.860253 -0.660038 0.292489
H 2.537625 1.794807 1.300810
H 0.150804 1.623392 1.100482
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.826195 -1.175767 -1.225926
1 C 6.0000 0 12.011 -6.887500 0.769706 0.199389
2 O 8.0000 0 15.999 -8.439485 2.262346 1.219212
3 C 6.0000 0 12.011 -4.181688 1.145972 0.556957
4 C 6.0000 0 12.011 -2.552147 -0.412017 -0.507231
5 C 6.0000 0 12.011 0.180303 -0.185034 -0.255818
6 C 6.0000 0 12.011 1.776637 -1.918890 -1.447065
7 C 6.0000 0 12.011 4.367495 -1.776556 -1.260954
8 C 6.0000 0 12.011 5.506813 0.110827 0.129129
9 O 8.0000 0 15.999 8.108947 0.345535 0.381827
10 C 6.0000 0 12.011 3.978059 1.850524 1.326748
11 C 6.0000 0 12.011 1.355998 1.678313 1.118202
12 H 1.0000 0 1.008 -9.429794 -2.121692 -0.653917
13 H 1.0000 0 1.008 -3.504518 2.700848 1.693762
14 H 1.0000 0 1.008 -3.308616 -1.927572 -1.618465
15 H 1.0000 0 1.008 0.990268 -3.436675 -2.560768
16 H 1.0000 0 1.008 5.600483 -3.122037 -2.185593
17 H 1.0000 0 1.008 9.184547 -1.247291 0.552724
18 H 1.0000 0 1.008 4.795416 3.391694 2.458175
19 H 1.0000 0 1.008 0.284978 3.067766 2.079610
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.369489289930 0.00000000 0.00000000
O 2 1 0 1.260805017897 118.06160148 0.00000000
C 2 1 3 1.457962324865 122.02989631 180.00014373
C 4 2 1 1.319257802287 120.07854650 0.00000000
C 5 4 2 1.457017141032 123.92976246 180.00029028
C 6 5 4 1.397429810755 120.30409392 179.99767932
C 7 6 5 1.376617834086 122.26563139 179.99960058
C 8 7 6 1.379173126696 120.87389126 0.00000000
O 9 8 7 1.389031738366 123.32974700 180.00009601
C 9 8 7 1.379715126755 118.15621894 0.00000000
C 6 5 4 1.374053539889 123.83640041 0.00000000
H 1 2 3 1.030673356221 120.13130916 321.09316254
H 4 2 1 1.080419104660 120.13224961 180.00063324
H 5 4 2 1.072023844532 117.23218142 0.00000000
H 7 6 5 1.079622779347 120.11276692 0.00000000
H 8 7 6 1.082621577823 122.13450439 180.00100810
H 10 9 8 1.021080932876 119.16419163 321.96183160
H 11 9 8 1.100307364357 120.93204477 179.99999488
H 12 6 5 1.058614649150 120.68521515 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.587959701305 0.00000000 0.00000000
O 2 1 0 2.382576192100 118.06160148 0.00000000
C 2 1 3 2.755149507570 122.02989631 180.00014373
C 4 2 1 2.493035946362 120.07854650 0.00000000
C 5 4 2 2.753363368979 123.92976246 180.00029028
C 6 5 4 2.640759633704 120.30409392 179.99767932
C 7 6 5 2.601430697495 122.26563139 179.99960058
C 8 7 6 2.606259500720 120.87389126 0.00000000
O 9 8 7 2.624889576836 123.32974700 180.00009601
C 9 8 7 2.607283732396 118.15621894 0.00000000
C 6 5 4 2.596584883736 123.83640041 0.00000000
H 1 2 3 1.947690376787 120.13130916 321.09316254
H 4 2 1 2.041696217664 120.13224961 180.00063324
H 5 4 2 2.025831475199 117.23218142 0.00000000
H 7 6 5 2.040191380910 120.11276692 0.00000000
H 8 7 6 2.045858288760 122.13450439 180.00100810
H 10 9 8 1.929563323705 119.16419163 321.96183160
H 11 9 8 2.079279581771 120.93204477 179.99999488
H 12 6 5 2.000491768251 120.68521515 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 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3840
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9887
la=0 lb=0: 1150 shell pairs
la=1 lb=0: 1397 shell pairs
la=1 lb=1: 449 shell pairs
la=2 lb=0: 485 shell pairs
la=2 lb=1: 303 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.29
MB left = 4087.71
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 617.212494521077 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.336e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 98067
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4903
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 676
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 208
Nuclear Repulsion ENuc .... 617.2124945211 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 85.995763188
EX = -72.831183965
EC = -2.872729262
EX+EC = -75.703913227
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 11.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.0363390842031777 0.00e+00 1.41e-02 2.27e-01 2.54e-01 0.700 0.2
Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization
Will do a full diagonalization
2 -572.1831621110301285 -1.47e-01 7.81e-03 9.84e-02 7.81e-02 0.700 0.2
***Turning on AO-DIIS***
3 -572.2313393037587730 -4.82e-02 2.95e-03 1.39e-02 2.56e-02 0.700 0.2
4 -572.2614382134023572 -3.01e-02 4.68e-03 2.99e-02 8.95e-03 0.000 0.2
5 -572.3294434802863861 -6.80e-02 1.23e-03 6.96e-03 6.52e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -572.3299964299818612 -5.53e-04 5.20e-04 2.98e-03 2.19e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -572.3300387322398137 -4.23e-05 4.82e-04 4.27e-03 7.50e-04 0.2
8 -572.3299803064318212 5.84e-05 3.25e-04 3.52e-03 2.32e-03 0.2
9 -572.3300501291088267 -6.98e-05 1.93e-04 2.57e-03 2.03e-04 0.2
10 -572.3300429135525746 7.22e-06 1.23e-04 1.61e-03 4.40e-04 0.2
11 -572.3300521561724281 -9.24e-06 5.85e-05 3.27e-04 1.03e-04 0.2
12 -572.3300514742683163 6.82e-07 3.83e-05 2.29e-04 1.94e-04 0.1
13 -572.3300523484748510 -8.74e-07 1.76e-05 1.14e-04 2.37e-05 0.1
14 -572.3300523037054290 4.48e-08 1.07e-05 6.38e-05 3.18e-05 0.2
15 -572.3300523709712024 -6.73e-08 4.88e-06 4.06e-05 7.67e-06 0.1
16 -572.3300523719998409 -1.03e-09 3.38e-06 2.94e-05 1.62e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.33005237377745 Eh -15573.89249 eV
Components:
Nuclear Repulsion : 617.21249452107702 Eh 16795.20583 eV
Electronic Energy : -1189.54254689485447 Eh -32369.09831 eV
One Electron Energy: -2003.34051787702288 Eh -54513.66691 eV
Two Electron Energy: 813.79797098216841 Eh 22144.56860 eV
Virial components:
Potential Energy : -1139.68119688957313 Eh -31012.30200 eV
Kinetic Energy : 567.35114451579557 Eh 15438.40952 eV
Virial Ratio : 2.00877570778892
DFT components:
N(Alpha) : 43.000046727879 electrons
N(Beta) : 43.000046727879 electrons
N(Total) : 86.000093455758 electrons
E(X) : -73.930982884209 Eh
E(C) : -2.896859920394 Eh
E(XC) : -76.827842804603 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.0286e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9356e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.3773e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1910e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6226e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8385e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.793997 -511.4107
1 2.0000 -18.788028 -511.2482
2 2.0000 -18.721980 -509.4510
3 2.0000 -10.008006 -272.3317
4 2.0000 -9.966407 -271.1997
5 2.0000 -9.913230 -269.7527
6 2.0000 -9.911230 -269.6983
7 2.0000 -9.911046 -269.6933
8 2.0000 -9.907666 -269.6013
9 2.0000 -9.907017 -269.5836
10 2.0000 -9.906430 -269.5677
11 2.0000 -9.904706 -269.5207
12 2.0000 -0.964824 -26.2542
13 2.0000 -0.946760 -25.7626
14 2.0000 -0.872283 -23.7360
15 2.0000 -0.795074 -21.6351
16 2.0000 -0.736133 -20.0312
17 2.0000 -0.685159 -18.6441
18 2.0000 -0.676298 -18.4030
19 2.0000 -0.594239 -16.1701
20 2.0000 -0.570469 -15.5232
21 2.0000 -0.546474 -14.8703
22 2.0000 -0.525299 -14.2941
23 2.0000 -0.508631 -13.8405
24 2.0000 -0.460924 -12.5424
25 2.0000 -0.449021 -12.2185
26 2.0000 -0.416473 -11.3328
27 2.0000 -0.402387 -10.9495
28 2.0000 -0.389299 -10.5934
29 2.0000 -0.384776 -10.4703
30 2.0000 -0.380205 -10.3459
31 2.0000 -0.368724 -10.0335
32 2.0000 -0.360009 -9.7963
33 2.0000 -0.337517 -9.1843
34 2.0000 -0.329735 -8.9726
35 2.0000 -0.319635 -8.6977
36 2.0000 -0.300948 -8.1892
37 2.0000 -0.289192 -7.8693
38 2.0000 -0.265674 -7.2294
39 2.0000 -0.252458 -6.8697
40 2.0000 -0.242784 -6.6065
41 2.0000 -0.206284 -5.6133
42 2.0000 -0.199464 -5.4277
43 0.0000 -0.093501 -2.5443
44 0.0000 -0.049827 -1.3559
45 0.0000 -0.018898 -0.5142
46 0.0000 0.001856 0.0505
47 0.0000 0.013089 0.3562
48 0.0000 0.040249 1.0952
49 0.0000 0.050468 1.3733
50 0.0000 0.054437 1.4813
51 0.0000 0.092975 2.5300
52 0.0000 0.096796 2.6340
53 0.0000 0.121276 3.3001
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.225168
1 C : 0.149624
2 O : -0.231565
3 C : -0.035998
4 C : 0.043119
5 C : 0.127294
6 C : -0.023927
7 C : -0.026957
8 C : 0.184392
9 O : -0.244931
10 C : -0.021542
11 C : -0.023860
12 H : 0.221191
13 H : 0.012009
14 H : -0.013594
15 H : -0.023607
16 H : -0.035150
17 H : 0.210553
18 H : -0.008379
19 H : -0.033504
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.693594 s : 3.693594
pz : 1.623899 p : 4.521624
px : 1.417946
py : 1.479778
dz2 : 0.001922 d : 0.009950
dxz : 0.001986
dyz : 0.003065
dx2y2 : 0.001707
dxy : 0.001271
1 C s : 3.033859 s : 3.033859
pz : 0.854295 p : 2.698999
px : 0.982676
py : 0.862028
dz2 : 0.016223 d : 0.117517
dxz : 0.018869
dyz : 0.021220
dx2y2 : 0.035019
dxy : 0.026187
2 O s : 3.765838 s : 3.765838
pz : 1.422300 p : 4.450657
px : 1.581121
py : 1.447236
dz2 : 0.002333 d : 0.015070
dxz : 0.003043
dyz : 0.002518
dx2y2 : 0.002903
dxy : 0.004274
3 C s : 3.222697 s : 3.222697
pz : 0.975702 p : 2.782673
px : 0.885252
py : 0.921719
dz2 : 0.003912 d : 0.030628
dxz : 0.005633
dyz : 0.004182
dx2y2 : 0.009569
dxy : 0.007332
4 C s : 3.237101 s : 3.237101
pz : 0.902395 p : 2.685442
px : 0.901525
py : 0.881523
dz2 : 0.003756 d : 0.034338
dxz : 0.008056
dyz : 0.003976
dx2y2 : 0.009405
dxy : 0.009145
5 C s : 2.998355 s : 2.998355
pz : 0.987656 p : 2.832839
px : 0.879424
py : 0.965759
dz2 : 0.006097 d : 0.041512
dxz : 0.008507
dyz : 0.005338
dx2y2 : 0.010646
dxy : 0.010925
6 C s : 3.248110 s : 3.248110
pz : 0.931076 p : 2.742159
px : 0.913475
py : 0.897608
dz2 : 0.003440 d : 0.033658
dxz : 0.008032
dyz : 0.004056
dx2y2 : 0.008673
dxy : 0.009457
7 C s : 3.230734 s : 3.230734
pz : 0.983810 p : 2.764156
px : 0.856334
py : 0.924011
dz2 : 0.003954 d : 0.032068
dxz : 0.007578
dyz : 0.003742
dx2y2 : 0.006773
dxy : 0.010022
8 C s : 2.937195 s : 2.937195
pz : 0.983139 p : 2.806311
px : 0.792477
py : 1.030695
dz2 : 0.009449 d : 0.072103
dxz : 0.019092
dyz : 0.005623
dx2y2 : 0.020365
dxy : 0.017573
9 O s : 3.708345 s : 3.708345
pz : 1.824460 p : 4.525606
px : 1.233874
py : 1.467271
dz2 : 0.001777 d : 0.010980
dxz : 0.001792
dyz : 0.000758
dx2y2 : 0.003329
dxy : 0.003323
10 C s : 3.253184 s : 3.253184
pz : 0.940680 p : 2.737407
px : 0.892471
py : 0.904255
dz2 : 0.003412 d : 0.030951
dxz : 0.007526
dyz : 0.003631
dx2y2 : 0.007029
dxy : 0.009353
11 C s : 3.232442 s : 3.232442
pz : 0.945081 p : 2.757489
px : 0.897002
py : 0.915406
dz2 : 0.004034 d : 0.033929
dxz : 0.007745
dyz : 0.004148
dx2y2 : 0.007864
dxy : 0.010138
12 H s : 0.719155 s : 0.719155
pz : 0.013623 p : 0.059654
px : 0.027461
py : 0.018570
13 H s : 0.963907 s : 0.963907
pz : 0.008162 p : 0.024084
px : 0.004931
py : 0.010991
14 H s : 0.989069 s : 0.989069
pz : 0.007815 p : 0.024525
px : 0.006216
py : 0.010495
15 H s : 1.000039 s : 1.000039
pz : 0.007897 p : 0.023568
px : 0.005526
py : 0.010144
16 H s : 1.011670 s : 1.011670
pz : 0.007192 p : 0.023480
px : 0.007318
py : 0.008970
17 H s : 0.727795 s : 0.727795
pz : 0.016456 p : 0.061652
px : 0.018615
py : 0.026580
18 H s : 0.985841 s : 0.985841
pz : 0.007524 p : 0.022538
px : 0.005242
py : 0.009771
19 H s : 1.008613 s : 1.008613
pz : 0.007492 p : 0.024891
px : 0.007585
py : 0.009813
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.091468
1 C : 0.064733
2 O : -0.198495
3 C : -0.062182
4 C : 0.021467
5 C : -0.050507
6 C : -0.002269
7 C : -0.061671
8 C : 0.045020
9 O : -0.087573
10 C : -0.039721
11 C : 0.002267
12 H : 0.139426
13 H : 0.039569
14 H : 0.029811
15 H : 0.029458
16 H : 0.028213
17 H : 0.128382
18 H : 0.040046
19 H : 0.025493
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.446476 s : 3.446476
pz : 1.639873 p : 4.624025
px : 1.474195
py : 1.509957
dz2 : 0.002790 d : 0.020968
dxz : 0.003791
dyz : 0.006619
dx2y2 : 0.003961
dxy : 0.003807
1 C s : 2.864092 s : 2.864092
pz : 0.875045 p : 2.809786
px : 1.029133
py : 0.905608
dz2 : 0.031187 d : 0.261389
dxz : 0.041240
dyz : 0.049169
dx2y2 : 0.079985
dxy : 0.059808
2 O s : 3.587956 s : 3.587956
pz : 1.446393 p : 4.584039
px : 1.633583
py : 1.504063
dz2 : 0.003324 d : 0.026500
dxz : 0.005366
dyz : 0.004916
dx2y2 : 0.004195
dxy : 0.008700
3 C s : 2.868685 s : 2.868685
pz : 1.024247 p : 3.104555
px : 1.030306
py : 1.050002
dz2 : 0.009759 d : 0.088942
dxz : 0.015485
dyz : 0.012015
dx2y2 : 0.029266
dxy : 0.022416
4 C s : 2.858999 s : 2.858999
pz : 0.962765 p : 3.025052
px : 1.039607
py : 1.022680
dz2 : 0.009505 d : 0.094481
dxz : 0.019871
dyz : 0.011356
dx2y2 : 0.028333
dxy : 0.025417
5 C s : 2.834525 s : 2.834525
pz : 1.019987 p : 3.102371
px : 1.034653
py : 1.047730
dz2 : 0.014352 d : 0.113611
dxz : 0.021714
dyz : 0.015584
dx2y2 : 0.030632
dxy : 0.031328
6 C s : 2.854642 s : 2.854642
pz : 0.985548 p : 3.055291
px : 1.057675
py : 1.012068
dz2 : 0.008408 d : 0.092336
dxz : 0.020637
dyz : 0.010577
dx2y2 : 0.025809
dxy : 0.026905
7 C s : 2.855610 s : 2.855610
pz : 1.020541 p : 3.115223
px : 1.061039
py : 1.033643
dz2 : 0.009467 d : 0.090838
dxz : 0.020171
dyz : 0.010716
dx2y2 : 0.021786
dxy : 0.028698
8 C s : 2.839538 s : 2.839538
pz : 1.007260 p : 2.945611
px : 0.871453
py : 1.066898
dz2 : 0.020577 d : 0.169831
dxz : 0.043101
dyz : 0.015210
dx2y2 : 0.048759
dxy : 0.042184
9 O s : 3.447481 s : 3.447481
pz : 1.795116 p : 4.618384
px : 1.295014
py : 1.528255
dz2 : 0.003196 d : 0.021707
dxz : 0.003081
dyz : 0.000496
dx2y2 : 0.007344
dxy : 0.007590
10 C s : 2.864204 s : 2.864204
pz : 1.005155 p : 3.089075
px : 1.055277
py : 1.028643
dz2 : 0.008216 d : 0.086443
dxz : 0.019374
dyz : 0.010186
dx2y2 : 0.022173
dxy : 0.026494
11 C s : 2.845200 s : 2.845200
pz : 0.988435 p : 3.059129
px : 1.051912
py : 1.018781
dz2 : 0.009596 d : 0.093404
dxz : 0.019918
dyz : 0.011629
dx2y2 : 0.023993
dxy : 0.028267
12 H s : 0.711701 s : 0.711701
pz : 0.035108 p : 0.148873
px : 0.070591
py : 0.043173
13 H s : 0.888473 s : 0.888473
pz : 0.024355 p : 0.071958
px : 0.015471
py : 0.032131
14 H s : 0.896354 s : 0.896354
pz : 0.023420 p : 0.073835
px : 0.019131
py : 0.031284
15 H s : 0.900264 s : 0.900264
pz : 0.023408 p : 0.070279
px : 0.016492
py : 0.030379
16 H s : 0.901300 s : 0.901300
pz : 0.021213 p : 0.070487
px : 0.022205
py : 0.027069
17 H s : 0.718449 s : 0.718449
pz : 0.040543 p : 0.153168
px : 0.040808
py : 0.071817
18 H s : 0.892336 s : 0.892336
pz : 0.022557 p : 0.067618
px : 0.015452
py : 0.029609
19 H s : 0.899505 s : 0.899505
pz : 0.022425 p : 0.075002
px : 0.023117
py : 0.029460
*****************************
* 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 8.2252 8.0000 -0.2252 2.2044 2.2044 -0.0000
1 C 5.8504 6.0000 0.1496 4.3203 4.3203 0.0000
2 O 8.2316 8.0000 -0.2316 2.2419 2.2419 -0.0000
3 C 6.0360 6.0000 -0.0360 3.7286 3.7286 0.0000
4 C 5.9569 6.0000 0.0431 3.7633 3.7633 -0.0000
5 C 5.8727 6.0000 0.1273 3.7352 3.7352 -0.0000
6 C 6.0239 6.0000 -0.0239 3.7966 3.7966 -0.0000
7 C 6.0270 6.0000 -0.0270 3.7931 3.7931 0.0000
8 C 5.8156 6.0000 0.1844 3.9501 3.9501 -0.0000
9 O 8.2449 8.0000 -0.2449 2.1963 2.1963 -0.0000
10 C 6.0215 6.0000 -0.0215 3.8229 3.8229 -0.0000
11 C 6.0239 6.0000 -0.0239 3.8360 3.8360 0.0000
12 H 0.7788 1.0000 0.2212 0.9949 0.9949 -0.0000
13 H 0.9880 1.0000 0.0120 1.0122 1.0122 0.0000
14 H 1.0136 1.0000 -0.0136 1.0237 1.0237 -0.0000
15 H 1.0236 1.0000 -0.0236 0.9860 0.9860 -0.0000
16 H 1.0351 1.0000 -0.0351 0.9936 0.9936 0.0000
17 H 0.7894 1.0000 0.2106 0.9820 0.9820 -0.0000
18 H 1.0084 1.0000 -0.0084 0.9936 0.9936 -0.0000
19 H 1.0335 1.0000 -0.0335 0.9883 0.9883 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.2010 B( 0-O , 12-H ) : 0.9063 B( 1-C , 2-O ) : 2.0085
B( 1-C , 3-C ) : 1.0376 B( 3-C , 4-C ) : 1.6563 B( 3-C , 13-H ) : 0.9642
B( 4-C , 5-C ) : 1.0653 B( 4-C , 14-H ) : 0.9780 B( 5-C , 6-C ) : 1.2974
B( 5-C , 11-C ) : 1.3309 B( 6-C , 7-C ) : 1.3709 B( 6-C , 15-H ) : 0.9881
B( 7-C , 8-C ) : 1.3246 B( 7-C , 16-H ) : 0.9845 B( 8-C , 9-O ) : 1.1507
B( 8-C , 10-C ) : 1.3304 B( 9-O , 17-H ) : 0.9294 B( 10-C , 11-C ) : 1.3919
B( 10-C , 18-H ) : 0.9826 B( 11-C , 19-H ) : 0.9829
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.158 sec
Sum of individual times .... 3.024 sec ( 95.8%)
SCF preparation .... 0.402 sec ( 12.7%)
Fock matrix formation .... 2.300 sec ( 72.8%)
Startup .... 0.004 sec ( 0.2% of F)
Split-RI-J .... 0.861 sec ( 37.4% of F)
XC integration .... 1.441 sec ( 62.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.442 sec ( 30.7% of XC)
Density eval. .... 0.269 sec ( 18.6% of XC)
XC-Functional eval. .... 0.072 sec ( 5.0% of XC)
XC-Potential eval. .... 0.349 sec ( 24.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.034 sec ( 1.1%)
Total Energy calculation .... 0.015 sec ( 0.5%)
Population analysis .... 0.014 sec ( 0.4%)
Orbital Transformation .... 0.021 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.098 sec ( 3.1%)
SOSCF solution .... 0.139 sec ( 4.4%)
Finished LeanSCF after 3.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021312181
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.351364555196
------------------------- --------------------
************************************************************
* 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 : -0.000241894 -0.000123536 -0.000094794
2 C : -0.000288914 0.000027606 0.000013446
3 O : -0.000223205 0.000135267 0.000086926
4 C : -0.000281994 0.000110799 0.000065128
5 C : -0.000186450 -0.000081042 -0.000068331
6 C : -0.000010675 -0.000047387 -0.000035943
7 C : 0.000050882 -0.000272866 -0.000196684
8 C : 0.000224226 -0.000200796 -0.000141458
9 C : 0.000285514 0.000012792 0.000016771
10 O : 0.000392639 0.000008837 0.000034012
11 C : 0.000218834 0.000222222 0.000161007
12 C : 0.000046763 0.000215557 0.000154522
13 H : -0.000054923 -0.000025107 -0.000007782
14 H : -0.000076361 0.000067936 0.000045183
15 H : -0.000068196 -0.000055529 -0.000044811
16 H : 0.000001668 -0.000116275 -0.000083834
17 H : 0.000068170 -0.000083750 -0.000060716
18 H : 0.000078173 0.000000945 0.000010638
19 H : 0.000057053 0.000093446 0.000067264
20 H : 0.000008689 0.000110881 0.000079454
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 ... 0.0010729471
RMS gradient ... 0.0001385169
MAX gradient ... 0.0003926393
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.005769671 0.035905260 0.003244555
2 C : 0.076382366 -0.042506233 -0.038298665
3 O : -0.030393516 0.024726268 0.012717353
4 C : 0.027757815 0.001689169 0.006337021
5 C : -0.038751828 0.009082531 0.004632508
6 C : 0.012930767 0.019057355 0.013821216
7 C : 0.002417969 0.008502254 0.006150968
8 C : -0.007491477 0.011846236 0.006667714
9 C : -0.043290843 0.006349643 -0.009162794
10 O : -0.009304508 0.013072583 -0.006477945
11 C : 0.010178906 -0.022256361 -0.012833270
12 C : -0.026421468 -0.010487192 -0.006067867
13 H : -0.032589202 -0.038413882 0.003389373
14 H : 0.007304862 -0.012553429 -0.007560608
15 H : 0.004319374 0.017510023 0.012547945
16 H : 0.008275183 0.010730214 0.008060714
17 H : -0.004263376 0.010809001 0.007831450
18 H : 0.034044584 -0.023848844 0.009225209
19 H : -0.002606861 0.001770485 0.000499931
20 H : 0.017270926 -0.020985080 -0.014724807
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001319866 0.0001601023 -0.0001864902
Norm of the Cartesian gradient ... 0.1614466396
RMS gradient ... 0.0208426715
MAX gradient ... 0.0763823662
-------
TIMINGS
-------
Total SCF gradient time .... 0.842 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 5.4%)
RI-J Coulomb gradient .... 0.213 sec ( 25.3%)
XC gradient .... 0.542 sec ( 64.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.351364555 Eh
Current gradient norm .... 0.161446640 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 .... 0.949767661
Lowest eigenvalues of augmented Hessian:
-0.039979306 0.016170636 0.016244799 0.019565611 0.023205170
Length of the computed step .... 0.329507843
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015132
iter: 5 x= -0.008887 g= 24.633260 f(x)= 0.270712
iter: 10 x= -0.058417 g= 0.768572 f(x)= 0.000114
The output lambda is .... -0.058417 (13 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0317999364
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0587359986 RMS(Int)= 1.7612498907
Iter 5: RMS(Cart)= 0.0000001115 RMS(Int)= 0.0000000822
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0152395201 0.0001000000 NO
MAX gradient 0.0559937418 0.0003000000 NO
RMS step 0.0317999364 0.0020000000 NO
MAX step 0.1011677559 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0535 Max(Angles) 4.87
Max(Dihed) 5.08 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) 1.3695 0.012150 -0.0097 1.3598
2. B(O 2,C 1) 1.2608 0.040730 -0.0225 1.2383
3. B(C 3,C 1) 1.4580 -0.002262 0.0022 1.4602
4. B(C 4,C 3) 1.3193 -0.055994 0.0341 1.3534
5. B(C 5,C 4) 1.4570 -0.007546 0.0073 1.4643
6. B(C 6,C 5) 1.3974 -0.020178 0.0161 1.4135
7. B(C 7,C 6) 1.3766 -0.018349 0.0137 1.3903
8. B(C 8,C 7) 1.3792 -0.030644 0.0229 1.4021
9. B(O 9,C 8) 1.3890 0.023827 -0.0203 1.3687
10. B(C 10,C 8) 1.3797 -0.026433 0.0197 1.3995
11. B(C 11,C 10) 1.3949 -0.004715 0.0036 1.3985
12. B(C 11,C 5) 1.3741 -0.039991 0.0293 1.4034
13. B(H 12,O 0) 1.0307 0.046484 -0.0535 0.9771
14. B(H 13,C 3) 1.0804 -0.011349 0.0139 1.0943
15. B(H 14,C 4) 1.0720 -0.021595 0.0258 1.0978
16. B(H 15,C 6) 1.0796 -0.015573 0.0191 1.0987
17. B(H 16,C 7) 1.0826 -0.013218 0.0163 1.0989
18. B(H 17,O 9) 1.0211 0.039479 -0.0441 0.9770
19. B(H 18,C 10) 1.1003 0.000560 -0.0007 1.0996
20. B(H 19,C 11) 1.0586 -0.030898 0.0354 1.0940
21. A(C 1,O 0,H 12) 120.13 0.034903 -4.87 115.26
22. A(O 2,C 1,C 3) 119.91 -0.012242 1.52 121.43
23. A(O 0,C 1,O 2) 118.06 -0.024651 2.86 120.92
24. A(O 0,C 1,C 3) 122.03 0.036892 -4.38 117.65
25. A(C 4,C 3,H 13) 119.79 -0.006251 0.96 120.75
26. A(C 1,C 3,H 13) 120.13 0.017767 -2.41 117.72
27. A(C 1,C 3,C 4) 120.08 -0.011515 1.45 121.53
28. A(C 5,C 4,H 14) 118.84 0.010413 -1.37 117.47
29. A(C 3,C 4,H 14) 117.23 0.002228 -0.19 117.04
30. A(C 3,C 4,C 5) 123.93 -0.012642 1.56 125.49
31. A(C 6,C 5,C 11) 115.86 -0.006781 0.81 116.67
32. A(C 4,C 5,C 11) 123.84 0.000699 -0.08 123.76
33. A(C 4,C 5,C 6) 120.30 0.006082 -0.73 119.57
34. A(C 5,C 6,C 7) 122.27 0.003814 -0.44 121.83
35. A(C 7,C 6,H 15) 117.62 -0.004424 0.56 118.19
36. A(C 5,C 6,H 15) 120.11 0.000611 -0.13 119.98
37. A(C 8,C 7,H 16) 116.99 -0.006842 0.89 117.89
38. A(C 6,C 7,H 16) 122.13 0.002672 -0.42 121.72
39. A(C 6,C 7,C 8) 120.87 0.004170 -0.48 120.40
40. A(O 9,C 8,C 10) 118.51 0.003987 -0.47 118.05
41. A(C 7,C 8,C 10) 118.16 -0.006818 0.80 118.95
42. A(C 7,C 8,O 9) 123.33 0.002831 -0.33 123.00
43. A(C 8,O 9,H 17) 119.16 0.029316 -4.11 115.05
44. A(C 8,C 10,C 11) 120.22 0.001726 -0.22 120.00
45. A(C 11,C 10,H 18) 118.85 -0.004079 0.56 119.41
46. A(C 8,C 10,H 18) 120.93 0.002353 -0.34 120.59
47. A(C 5,C 11,C 10) 122.63 0.003889 -0.48 122.15
48. A(C 10,C 11,H 19) 116.69 -0.002801 0.36 117.05
49. A(C 5,C 11,H 19) 120.69 -0.001089 0.12 120.80
50. D(C 3,C 1,O 0,H 12) 141.09 -0.007490 5.08 146.18
51. D(O 2,C 1,O 0,H 12) -38.91 -0.006343 4.24 -34.67
52. D(H 13,C 3,C 1,O 2) 0.00 0.000258 -0.22 -0.22
53. D(C 4,C 3,C 1,O 0) 0.00 0.001438 -1.08 -1.08
54. D(C 4,C 3,C 1,O 2) -180.00 0.000270 -0.23 -180.23
55. D(H 13,C 3,C 1,O 0) -180.00 0.001426 -1.08 -181.08
56. D(C 5,C 4,C 3,C 1) -180.00 -0.000106 0.06 -179.93
57. D(H 14,C 4,C 3,H 13) -180.00 0.000057 -0.04 -180.04
58. D(H 14,C 4,C 3,C 1) 0.00 0.000044 -0.03 -0.03
59. D(C 5,C 4,C 3,H 13) 0.00 -0.000093 0.06 0.06
60. D(C 11,C 5,C 4,H 14) 180.00 -0.000033 0.02 180.01
61. D(C 6,C 5,C 4,H 14) -0.00 -0.000075 0.05 0.04
62. D(C 6,C 5,C 4,C 3) 180.00 0.000077 -0.05 179.95
63. D(C 11,C 5,C 4,C 3) -0.00 0.000119 -0.08 -0.08
64. D(C 7,C 6,C 5,C 4) 180.00 0.000019 -0.01 179.99
65. D(H 15,C 6,C 5,C 11) -180.00 -0.000257 0.17 -179.82
66. D(H 15,C 6,C 5,C 4) 0.00 -0.000218 0.15 0.15
67. D(C 7,C 6,C 5,C 11) 0.00 -0.000020 0.02 0.02
68. D(H 16,C 7,C 6,H 15) -0.00 -0.000280 0.18 0.18
69. D(H 16,C 7,C 6,C 5) -180.00 -0.000511 0.34 -179.66
70. D(C 8,C 7,C 6,H 15) 180.00 -0.000052 0.03 180.03
71. D(C 8,C 7,C 6,C 5) 0.00 -0.000283 0.19 0.19
72. D(C 10,C 8,C 7,H 16) 180.00 0.000501 -0.33 179.67
73. D(C 10,C 8,C 7,C 6) -0.00 0.000285 -0.19 -0.19
74. D(O 9,C 8,C 7,H 16) -0.00 -0.001000 0.66 0.66
75. D(O 9,C 8,C 7,C 6) -180.00 -0.001216 0.80 -179.20
76. D(H 17,O 9,C 8,C 10) 141.96 -0.004827 3.37 145.33
77. D(H 17,O 9,C 8,C 7) -38.04 -0.003321 2.37 -35.66
78. D(H 18,C 10,C 8,C 7) 180.00 -0.000180 0.12 180.12
79. D(C 11,C 10,C 8,O 9) 180.00 0.001432 -0.94 179.06
80. D(C 11,C 10,C 8,C 7) 0.00 0.000005 0.00 0.00
81. D(H 18,C 10,C 8,O 9) -0.00 0.001248 -0.82 -0.82
82. D(H 19,C 11,C 10,H 18) -0.00 0.000206 -0.14 -0.14
83. D(C 5,C 11,C 10,H 18) -180.00 -0.000137 0.09 -179.91
84. D(C 5,C 11,C 10,C 8) 0.00 -0.000318 0.21 0.21
85. D(H 19,C 11,C 5,C 6) -180.00 -0.000039 0.02 -179.98
86. D(H 19,C 11,C 5,C 4) 0.00 -0.000080 0.05 0.06
87. D(H 19,C 11,C 10,C 8) 180.00 0.000026 -0.02 179.98
88. D(C 10,C 11,C 5,C 6) -0.00 0.000318 -0.21 -0.21
89. D(C 10,C 11,C 5,C 4) -180.00 0.000277 -0.18 -180.18
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.704 %)
Internal coordinates : 0.000 s ( 0.739 %)
B/P matrices and projection : 0.001 s (28.722 %)
Hessian update/contruction : 0.000 s ( 8.272 %)
Making the step : 0.001 s (45.301 %)
Converting the step to Cartesian: 0.000 s ( 2.886 %)
Storing new data : 0.000 s ( 0.950 %)
Checking convergence : 0.000 s ( 0.845 %)
Final printing : 0.000 s (11.580 %)
Total time : 0.003 s
Time for energy+gradient : 6.799 s
Time for complete geometry iter : 7.388 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.085891 -0.636015 -0.660544
C -3.693066 0.407078 0.118323
O -4.525611 1.164229 0.635032
C -2.259344 0.610624 0.305594
C -1.347813 -0.218278 -0.254444
C 0.105530 -0.096783 -0.123060
C 0.944852 -1.036997 -0.762987
C 2.330184 -0.966025 -0.669871
C 2.939818 0.053048 0.075579
O 4.297554 0.182672 0.189933
C 2.132189 0.997479 0.719206
C 0.740088 0.915555 0.613129
H -4.919328 -1.068145 -0.389540
H -1.941450 1.460397 0.917483
H -1.733964 -1.051540 -0.855906
H 0.505627 -1.850803 -1.356191
H 2.981139 -1.694854 -1.172618
H 4.791976 -0.659213 0.225885
H 2.581866 1.809123 1.309199
H 0.155645 1.678445 1.135798
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.721214 -1.201893 -1.248247
1 C 6.0000 0 12.011 -6.978883 0.769266 0.223597
2 O 8.0000 0 15.999 -8.552165 2.200074 1.200036
3 C 6.0000 0 12.011 -4.269541 1.153913 0.577488
4 C 6.0000 0 12.011 -2.546998 -0.412485 -0.480830
5 C 6.0000 0 12.011 0.199424 -0.182894 -0.232550
6 C 6.0000 0 12.011 1.785512 -1.959641 -1.441837
7 C 6.0000 0 12.011 4.403410 -1.825523 -1.265872
8 C 6.0000 0 12.011 5.555450 0.100245 0.142823
9 O 8.0000 0 15.999 8.121199 0.345200 0.358922
10 C 6.0000 0 12.011 4.029254 1.884963 1.359103
11 C 6.0000 0 12.011 1.398564 1.730149 1.158645
12 H 1.0000 0 1.008 -9.296184 -2.018501 -0.736125
13 H 1.0000 0 1.008 -3.668808 2.759750 1.733792
14 H 1.0000 0 1.008 -3.276718 -1.987122 -1.617428
15 H 1.0000 0 1.008 0.955496 -3.497512 -2.562830
16 H 1.0000 0 1.008 5.633536 -3.202809 -2.215927
17 H 1.0000 0 1.008 9.055521 -1.245731 0.426860
18 H 1.0000 0 1.008 4.879019 3.418747 2.474028
19 H 1.0000 0 1.008 0.294126 3.171802 2.146347
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.359774298028 0.00000000 0.00000000
O 2 1 0 1.238304437650 120.91877727 0.00000000
C 2 1 3 1.460157668773 117.64923417 180.85031104
C 4 2 1 1.353369402618 121.52568091 358.91750948
C 5 4 2 1.464319329685 125.48802525 180.06544801
C 6 5 4 1.413495686303 119.57296919 179.94821854
C 7 6 5 1.390270608443 121.83018401 179.98597403
C 8 7 6 1.402090043876 120.39593293 0.18753813
O 9 8 7 1.368695001409 122.99583595 180.80207165
C 9 8 7 1.399453881952 118.95341428 359.80542599
C 11 9 8 1.398538108249 120.00201418 0.00000000
H 1 2 3 0.977137683476 115.26408120 325.32847498
H 4 2 1 1.094339488287 117.72244281 178.92544961
H 5 4 2 1.097813352224 117.04463518 359.97077140
H 7 6 5 1.098676685046 119.98383145 0.14581933
H 8 7 6 1.098948859612 121.71820883 180.33519045
H 10 9 8 0.976993116759 115.05434139 324.33999241
H 11 9 8 1.099575329302 120.59095166 180.12272562
H 12 11 9 1.093964861445 117.04534443 179.97952984
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.569601027219 0.00000000 0.00000000
O 2 1 0 2.340056257579 120.91877727 0.00000000
C 2 1 3 2.759298106326 117.64923417 180.85031104
C 4 2 1 2.557497528976 121.52568091 358.91750948
C 5 4 2 2.767162505712 125.48802525 180.06544801
C 6 5 4 2.671119738592 119.57296919 179.94821854
C 7 6 5 2.627230701997 121.83018401 179.98597403
C 8 7 6 2.649566198023 120.39593293 0.18753813
O 9 8 7 2.586458713530 122.99583595 180.80207165
C 9 8 7 2.644584573942 118.95341428 359.80542599
C 11 9 8 2.642854012443 120.00201418 0.00000000
H 1 2 3 1.846522616904 115.26408120 325.32847498
H 4 2 1 2.068001930398 117.72244281 178.92544961
H 5 4 2 2.074566581866 117.04463518 359.97077140
H 7 6 5 2.076198044462 119.98383145 0.14581933
H 8 7 6 2.076712379852 121.71820883 180.33519045
H 10 9 8 1.846249425401 115.05434139 324.33999241
H 11 9 8 2.077896235997 120.59095166 180.12272562
H 12 11 9 2.067293988265 117.04534443 179.97952984
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3825
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9864
la=0 lb=0: 1147 shell pairs
la=1 lb=0: 1392 shell pairs
la=1 lb=1: 446 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.62
MB left = 4087.38
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.278247624072 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.673e-04
Time for diagonalization ... 0.006 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 ... 0.009 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 ... 98118
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.1 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: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3486228354954619 0.00e+00 2.50e-03 2.26e-02 2.18e-02 0.700 0.1
2 -572.3508486606867791 -2.23e-03 2.05e-03 1.88e-02 1.65e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3523777157784025 -1.53e-03 1.44e-03 1.31e-02 1.18e-02 0.700 0.1
4 -572.3534155403669956 -1.04e-03 3.50e-03 3.27e-02 8.32e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3558741620533965 -2.46e-03 2.48e-04 2.27e-03 1.49e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -572.3558833865627093 -9.22e-06 2.82e-04 2.95e-03 4.50e-04 0.2
7 -572.3558500478304722 3.33e-05 2.19e-04 2.50e-03 1.27e-03 0.2
8 -572.3558883768575924 -3.83e-05 1.24e-04 1.37e-03 1.91e-04 0.2
9 -572.3558846894418366 3.69e-06 8.76e-05 9.03e-04 5.19e-04 0.2
10 -572.3558890493166018 -4.36e-06 4.95e-05 5.20e-04 7.48e-05 0.2
11 -572.3558883639825581 6.85e-07 3.50e-05 3.17e-04 1.61e-04 0.2
12 -572.3558892337098314 -8.70e-07 1.00e-05 8.89e-05 2.00e-05 0.2
13 -572.3558892048506550 2.89e-08 6.77e-06 6.50e-05 4.10e-05 0.2
14 -572.3558892429309708 -3.81e-08 3.11e-06 2.18e-05 4.56e-06 0.1
15 -572.3558892435723919 -6.41e-10 2.05e-06 1.45e-05 1.07e-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 : -572.35588924443118 Eh -15574.59554 eV
Components:
Nuclear Repulsion : 614.27824762407158 Eh 16715.36091 eV
Electronic Energy : -1186.63413686850276 Eh -32289.95645 eV
One Electron Energy: -1997.37585916609601 Eh -54351.36030 eV
Two Electron Energy: 810.74172229759324 Eh 22061.40384 eV
Virial components:
Potential Energy : -1139.47082858367685 Eh -31006.57759 eV
Kinetic Energy : 567.11493933924567 Eh 15431.98205 eV
Virial Ratio : 2.00924142451844
DFT components:
N(Alpha) : 43.000041503960 electrons
N(Beta) : 43.000041503960 electrons
N(Total) : 86.000083007920 electrons
E(X) : -73.882675061942 Eh
E(C) : -2.894013035210 Eh
E(XC) : -76.776688097152 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.4142e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4458e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0499e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4946e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0660e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7492e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021133200
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.377022444362
------------------------- --------------------
************************************************************
* 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 : -0.000224628 -0.000120744 -0.000102276
2 C : -0.000281705 0.000026794 0.000014729
3 O : -0.000221617 0.000128077 0.000083576
4 C : -0.000287653 0.000108006 0.000063822
5 C : -0.000184068 -0.000082799 -0.000067719
6 C : -0.000011203 -0.000047692 -0.000035404
7 C : 0.000040415 -0.000281314 -0.000200333
8 C : 0.000225513 -0.000208078 -0.000143997
9 C : 0.000286809 0.000012767 0.000017529
10 O : 0.000390212 0.000013051 0.000030525
11 C : 0.000214257 0.000229243 0.000165470
12 C : 0.000047532 0.000230022 0.000163210
13 H : -0.000062280 -0.000024438 -0.000003056
14 H : -0.000075938 0.000069508 0.000046028
15 H : -0.000065706 -0.000055635 -0.000043944
16 H : 0.000000868 -0.000114483 -0.000081740
17 H : 0.000065576 -0.000084435 -0.000060662
18 H : 0.000078058 -0.000001765 0.000009294
19 H : 0.000055393 0.000091842 0.000065658
20 H : 0.000010164 0.000112073 0.000079289
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 ... 0.0010759531
RMS gradient ... 0.0001389050
MAX gradient ... 0.0003902117
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.021731147 0.018225334 0.008960691
2 C : 0.037734550 -0.026710656 -0.020193211
3 O : -0.011516949 0.012907705 0.003367523
4 C : -0.001697113 0.009348100 0.010397176
5 C : -0.012280266 -0.001050278 -0.001746011
6 C : 0.005573476 0.008521506 0.006256836
7 C : 0.001729134 0.004400787 0.002795950
8 C : -0.005964884 0.003904298 0.000606812
9 C : -0.014935510 0.005386309 -0.002214686
10 O : 0.000117720 -0.007509987 -0.005704058
11 C : 0.009051911 -0.007881230 -0.002534014
12 C : -0.008481925 -0.007884476 -0.004609485
13 H : 0.003123515 -0.014854973 -0.003276939
14 H : 0.005430061 -0.003830189 -0.001696386
15 H : -0.000653928 0.002904992 0.001934336
16 H : 0.002679670 0.000699970 0.000653185
17 H : 0.001238819 0.002449178 0.002026206
18 H : 0.009242905 0.001604244 0.005992189
19 H : -0.002590310 0.001442326 0.000500203
20 H : 0.003930271 -0.002072960 -0.001516318
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000925906 0.0000787237 -0.0000520398
Norm of the Cartesian gradient ... 0.0737918017
RMS gradient ... 0.0095264806
MAX gradient ... 0.0377345495
-------
TIMINGS
-------
Total SCF gradient time .... 0.851 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.039 sec ( 4.6%)
RI-J Coulomb gradient .... 0.226 sec ( 26.5%)
XC gradient .... 0.547 sec ( 64.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.377022444 Eh
Current gradient norm .... 0.073791802 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 .... 0.920762128
Lowest eigenvalues of augmented Hessian:
-0.013567463 0.016178211 0.016245010 0.019573631 0.023445289
Length of the computed step .... 0.423697348
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015130
iter: 5 x= -0.011039 g= 28.318710 f(x)= 0.287666
iter: 10 x= -0.032937 g= 2.492245 f(x)= 0.000002
The output lambda is .... -0.032937 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0317999364
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0464022981 RMS(Int)= 0.6667170868
Iter 5: RMS(Cart)= 0.0000011030 RMS(Int)= 0.0000008636
done
Storing new coordinates .... done
The predicted energy change is .... -0.007046741
Previously predicted energy change .... -0.021711059
Actually observed energy change .... -0.025657889
Ratio of predicted to observed change .... 1.181788938
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0256578892 0.0000050000 NO
RMS gradient 0.0054859459 0.0001000000 NO
MAX gradient 0.0226466835 0.0003000000 NO
RMS step 0.0317999364 0.0020000000 NO
MAX step 0.1529386718 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0156 Max(Angles) 4.97
Max(Dihed) 8.76 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) 1.3598 -0.000464 -0.0002 1.3596
2. B(O 2,C 1) 1.2383 0.017040 -0.0156 1.2227
3. B(C 3,C 1) 1.4602 -0.004588 0.0067 1.4669
4. B(C 4,C 3) 1.3534 -0.011663 0.0132 1.3666
5. B(C 5,C 4) 1.4643 0.002036 -0.0025 1.4619
6. B(C 6,C 5) 1.4135 -0.003709 0.0055 1.4190
7. B(C 7,C 6) 1.3903 -0.005185 0.0067 1.3970
8. B(C 8,C 7) 1.4021 -0.007971 0.0105 1.4126
9. B(O 9,C 8) 1.3687 0.008751 -0.0124 1.3563
10. B(C 10,C 8) 1.3995 -0.008946 0.0113 1.4108
11. B(C 11,C 10) 1.3985 0.001246 -0.0012 1.3973
12. B(C 11,C 5) 1.4034 -0.011242 0.0143 1.4176
13. B(H 12,O 0) 0.9771 0.002997 -0.0079 0.9692
14. B(H 13,C 3) 1.0943 -0.002346 0.0050 1.0993
15. B(H 14,C 4) 1.0978 -0.003034 0.0067 1.1045
16. B(H 15,C 6) 1.0987 -0.001943 0.0045 1.1032
17. B(H 16,C 7) 1.0989 -0.001818 0.0041 1.1031
18. B(H 17,O 9) 0.9770 0.003515 -0.0082 0.9687
19. B(H 18,C 10) 1.0996 0.000274 -0.0006 1.0990
20. B(H 19,C 11) 1.0940 -0.004270 0.0092 1.1031
21. A(C 1,O 0,H 12) 115.26 0.022647 -4.97 110.29
22. A(O 2,C 1,C 3) 121.43 -0.008700 1.65 123.08
23. A(O 0,C 1,O 2) 120.92 -0.009366 1.79 122.71
24. A(O 0,C 1,C 3) 117.65 0.018068 -3.45 114.20
25. A(C 4,C 3,H 13) 120.75 -0.002882 0.74 121.49
26. A(C 1,C 3,H 13) 117.72 0.010366 -2.22 115.51
27. A(C 1,C 3,C 4) 121.53 -0.007484 1.48 123.00
28. A(C 5,C 4,H 14) 117.47 0.005052 -1.06 116.40
29. A(C 3,C 4,H 14) 117.04 0.001233 -0.18 116.87
30. A(C 3,C 4,C 5) 125.49 -0.006285 1.24 126.73
31. A(C 6,C 5,C 11) 116.67 -0.003233 0.60 117.27
32. A(C 4,C 5,C 11) 123.76 0.000911 -0.16 123.60
33. A(C 4,C 5,C 6) 119.57 0.002322 -0.45 119.12
34. A(C 5,C 6,C 7) 121.83 0.001208 -0.23 121.60
35. A(C 7,C 6,H 15) 118.19 -0.002762 0.58 118.77
36. A(C 5,C 6,H 15) 119.98 0.001555 -0.35 119.64
37. A(C 8,C 7,H 16) 117.89 -0.003908 0.82 118.70
38. A(C 6,C 7,H 16) 121.72 0.002077 -0.48 121.24
39. A(C 6,C 7,C 8) 120.40 0.001832 -0.34 120.06
40. A(O 9,C 8,C 10) 118.04 0.000404 -0.10 117.94
41. A(C 7,C 8,C 10) 118.95 -0.001990 0.41 119.36
42. A(C 7,C 8,O 9) 123.00 0.001597 -0.31 122.69
43. A(C 8,O 9,H 17) 115.05 0.016983 -3.77 111.29
44. A(C 8,C 10,C 11) 120.00 0.000163 -0.04 119.96
45. A(C 11,C 10,H 18) 119.41 -0.003171 0.69 120.10
46. A(C 8,C 10,H 18) 120.59 0.003008 -0.65 119.94
47. A(C 5,C 11,C 10) 122.15 0.002022 -0.40 121.75
48. A(C 10,C 11,H 19) 117.05 -0.003023 0.62 117.67
49. A(C 5,C 11,H 19) 120.80 0.001002 -0.22 120.59
50. D(C 3,C 1,O 0,H 12) 146.18 -0.007573 8.48 154.66
51. D(O 2,C 1,O 0,H 12) -34.67 -0.007530 8.76 -25.91
52. D(H 13,C 3,C 1,O 2) -0.22 0.000666 -0.99 -1.21
53. D(C 4,C 3,C 1,O 0) -1.08 0.000731 -0.72 -1.81
54. D(C 4,C 3,C 1,O 2) 179.77 0.000692 -1.02 178.75
55. D(H 13,C 3,C 1,O 0) 178.93 0.000705 -0.69 178.23
56. D(C 5,C 4,C 3,C 1) -179.93 -0.000019 0.01 -179.92
57. D(H 14,C 4,C 3,H 13) 179.96 0.000086 -0.08 179.88
58. D(H 14,C 4,C 3,C 1) -0.03 0.000058 -0.05 -0.08
59. D(C 5,C 4,C 3,H 13) 0.06 0.000009 -0.02 0.04
60. D(C 11,C 5,C 4,H 14) -179.99 -0.000000 -0.02 -180.00
61. D(C 6,C 5,C 4,H 14) 0.04 -0.000002 -0.02 0.02
62. D(C 6,C 5,C 4,C 3) 179.95 0.000071 -0.09 179.86
63. D(C 11,C 5,C 4,C 3) -0.08 0.000073 -0.08 -0.16
64. D(C 7,C 6,C 5,C 4) 179.99 0.000048 -0.05 179.93
65. D(H 15,C 6,C 5,C 11) -179.82 -0.000138 0.14 -179.69
66. D(H 15,C 6,C 5,C 4) 0.15 -0.000135 0.14 0.29
67. D(C 7,C 6,C 5,C 11) 0.02 0.000045 -0.06 -0.05
68. D(H 16,C 7,C 6,H 15) 0.18 -0.000137 0.13 0.31
69. D(H 16,C 7,C 6,C 5) -179.66 -0.000324 0.32 -179.34
70. D(C 8,C 7,C 6,H 15) -179.97 -0.000032 0.03 -179.94
71. D(C 8,C 7,C 6,C 5) 0.19 -0.000219 0.23 0.41
72. D(C 10,C 8,C 7,H 16) 179.66 0.000313 -0.29 179.38
73. D(C 10,C 8,C 7,C 6) -0.19 0.000203 -0.20 -0.39
74. D(O 9,C 8,C 7,H 16) 0.66 -0.000431 0.36 1.02
75. D(O 9,C 8,C 7,C 6) -179.20 -0.000540 0.45 -178.75
76. D(H 17,O 9,C 8,C 10) 145.33 -0.004700 5.52 150.84
77. D(H 17,O 9,C 8,C 7) -35.66 -0.003985 4.87 -30.79
78. D(H 18,C 10,C 8,C 7) -179.88 -0.000050 0.03 -179.85
79. D(C 11,C 10,C 8,O 9) 179.06 0.000715 -0.60 178.45
80. D(C 11,C 10,C 8,C 7) 0.00 -0.000005 0.01 0.01
81. D(H 18,C 10,C 8,O 9) -0.82 0.000670 -0.58 -1.41
82. D(H 19,C 11,C 10,H 18) -0.14 0.000098 -0.07 -0.21
83. D(C 5,C 11,C 10,H 18) -179.91 -0.000118 0.14 -179.78
84. D(C 5,C 11,C 10,C 8) 0.21 -0.000170 0.16 0.36
85. D(H 19,C 11,C 5,C 6) -179.98 -0.000058 0.08 -179.90
86. D(H 19,C 11,C 5,C 4) 0.05 -0.000061 0.07 0.13
87. D(H 19,C 11,C 10,C 8) 179.98 0.000045 -0.05 179.93
88. D(C 10,C 11,C 5,C 6) -0.21 0.000157 -0.13 -0.34
89. D(C 10,C 11,C 5,C 4) 179.82 0.000154 -0.14 179.68
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.320 %)
Internal coordinates : 0.000 s ( 0.396 %)
B/P matrices and projection : 0.003 s (57.412 %)
Hessian update/contruction : 0.000 s ( 9.267 %)
Making the step : 0.001 s (24.242 %)
Converting the step to Cartesian: 0.000 s ( 1.507 %)
Storing new data : 0.000 s ( 0.452 %)
Checking convergence : 0.000 s ( 0.546 %)
Final printing : 0.000 s ( 5.858 %)
Total time : 0.005 s
Time for energy+gradient : 6.436 s
Time for complete geometry iter : 6.982 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.036805 -0.656648 -0.667253
C -3.718829 0.399557 0.127654
O -4.564115 1.121933 0.636234
C -2.277542 0.602733 0.309845
C -1.334623 -0.220111 -0.239056
C 0.116181 -0.095707 -0.109746
C 0.950778 -1.048583 -0.749230
C 2.343166 -0.978142 -0.660988
C 2.953518 0.054299 0.085317
O 4.299431 0.187762 0.186324
C 2.144029 1.013132 0.730033
C 0.752723 0.934997 0.626579
H -4.920656 -0.988354 -0.447908
H -1.995645 1.469535 0.924415
H -1.703041 -1.069511 -0.841347
H 0.496658 -1.864330 -1.336836
H 2.986624 -1.715951 -1.169324
H 4.742793 -0.672194 0.137516
H 2.608871 1.821910 1.311075
H 0.156485 1.703671 1.146693
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.628456 -1.240885 -1.260926
1 C 6.0000 0 12.011 -7.027569 0.755054 0.241231
2 O 8.0000 0 15.999 -8.624928 2.120146 1.202308
3 C 6.0000 0 12.011 -4.303931 1.139000 0.585521
4 C 6.0000 0 12.011 -2.522072 -0.415950 -0.451750
5 C 6.0000 0 12.011 0.219550 -0.180861 -0.207389
6 C 6.0000 0 12.011 1.796709 -1.981534 -1.415839
7 C 6.0000 0 12.011 4.427942 -1.848420 -1.249087
8 C 6.0000 0 12.011 5.581341 0.102610 0.161226
9 O 8.0000 0 15.999 8.124747 0.354818 0.352102
10 C 6.0000 0 12.011 4.051627 1.914543 1.379562
11 C 6.0000 0 12.011 1.422440 1.766888 1.184063
12 H 1.0000 0 1.008 -9.298691 -1.867717 -0.846423
13 H 1.0000 0 1.008 -3.771222 2.777019 1.746891
14 H 1.0000 0 1.008 -3.218280 -2.021083 -1.589916
15 H 1.0000 0 1.008 0.938548 -3.523073 -2.526253
16 H 1.0000 0 1.008 5.643901 -3.242678 -2.209702
17 H 1.0000 0 1.008 8.962579 -1.270262 0.259868
18 H 1.0000 0 1.008 4.930051 3.442912 2.477573
19 H 1.0000 0 1.008 0.295714 3.219472 2.166936
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.359615564180 0.00000000 0.00000000
O 2 1 0 1.222697426081 122.71539474 0.00000000
C 2 1 3 1.466895743339 114.20496008 180.55961016
C 4 2 1 1.366550508880 123.00185798 358.19218491
C 5 4 2 1.461858020429 126.72754487 180.07680922
C 6 5 4 1.418965234889 119.12482111 179.86229687
C 7 6 5 1.396959034479 121.59554909 179.93092088
C 8 7 6 1.412598844839 120.05892317 0.41343492
O 9 8 7 1.356279973506 122.68648370 181.24912698
C 9 8 7 1.410777491209 119.35763302 359.60610452
C 11 9 8 1.397332964946 119.96535509 0.00000000
H 1 2 3 0.969191962369 110.29378577 334.09406016
H 4 2 1 1.099321816431 115.50548110 178.23039874
H 5 4 2 1.104521019577 116.86747892 359.91814194
H 7 6 5 1.103154208323 119.63696699 0.28521674
H 8 7 6 1.103089220982 121.23699450 180.65339172
H 10 9 8 0.968749387974 111.28832045 329.21935496
H 11 9 8 1.099004447749 119.93943634 180.15356712
H 12 11 9 1.103122077694 117.66472884 179.93192586
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.569301063717 0.00000000 0.00000000
O 2 1 0 2.310563279943 122.71539474 0.00000000
C 2 1 3 2.772031221926 114.20496008 180.55961016
C 4 2 1 2.582406209953 123.00185798 358.19218491
C 5 4 2 2.762511305288 126.72754487 180.07680922
C 6 5 4 2.681455687495 119.12482111 179.86229687
C 7 6 5 2.639869995473 121.59554909 179.93092088
C 8 7 6 2.669424953839 120.05892317 0.41343492
O 9 8 7 2.562997710849 122.68648370 181.24912698
C 9 8 7 2.665983094286 119.35763302 359.60610452
C 11 9 8 2.640576621649 119.96535509 0.00000000
H 1 2 3 1.831507380076 110.29378577 334.09406016
H 4 2 1 2.077417166100 115.50548110 178.23039874
H 5 4 2 2.087242236161 116.86747892 359.91814194
H 7 6 5 2.084659337213 119.63696699 0.28521674
H 8 7 6 2.084536528937 121.23699450 180.65339172
H 10 9 8 1.830671035675 111.28832045 329.21935496
H 11 9 8 2.076817426207 119.93943634 180.15356712
H 12 11 9 2.084598619123 117.66472884 179.93192586
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3819
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9848
la=0 lb=0: 1145 shell pairs
la=1 lb=0: 1390 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.348555086397 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.842e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 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 ... 98129
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3578757057609891 0.00e+00 1.45e-03 1.18e-02 2.73e-02 0.700 0.2
2 -572.3596353914265364 -1.76e-03 1.23e-03 1.05e-02 1.98e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3609077751734731 -1.27e-03 8.87e-04 7.73e-03 1.35e-02 0.700 0.1
4 -572.3617770695148010 -8.69e-04 2.14e-03 1.83e-02 9.62e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3638631155738494 -2.09e-03 1.48e-04 1.81e-03 8.85e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3638659027917583 -2.79e-06 1.79e-04 1.90e-03 3.33e-04 0.2
7 -572.3638542420499107 1.17e-05 1.35e-04 1.49e-03 7.76e-04 0.1
8 -572.3638682148612133 -1.40e-05 9.37e-05 9.22e-04 1.07e-04 0.1
9 -572.3638664256275206 1.79e-06 6.47e-05 5.96e-04 2.92e-04 0.2
10 -572.3638686930833046 -2.27e-06 3.65e-05 4.85e-04 7.99e-05 0.2
11 -572.3638681947977602 4.98e-07 2.66e-05 3.40e-04 1.52e-04 0.2
12 -572.3638687930708784 -5.98e-07 7.66e-06 6.81e-05 1.52e-05 0.2
13 -572.3638687764412225 1.66e-08 5.20e-06 4.69e-05 3.33e-05 0.2
14 -572.3638687960919924 -1.97e-08 1.61e-06 1.34e-05 2.79e-06 0.2
15 -572.3638687958903120 2.02e-10 1.15e-06 9.14e-06 6.58e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.36386879551173 Eh -15574.81268 eV
Components:
Nuclear Repulsion : 613.34855508639680 Eh 16690.06269 eV
Electronic Energy : -1185.71242388190853 Eh -32264.87537 eV
One Electron Energy: -1995.43553204152067 Eh -54298.56131 eV
Two Electron Energy: 809.72310815961214 Eh 22033.68594 eV
Virial components:
Potential Energy : -1139.42204432373092 Eh -31005.25010 eV
Kinetic Energy : 567.05817552821929 Eh 15430.43742 eV
Virial Ratio : 2.00935652371531
DFT components:
N(Alpha) : 43.000018944790 electrons
N(Beta) : 43.000018944790 electrons
N(Total) : 86.000037889580 electrons
E(X) : -73.864681690863 Eh
E(C) : -2.893041532722 Eh
E(XC) : -76.757723223585 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.0168e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.1441e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1482e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.8540e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.5805e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7680e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021067986
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.384936781883
------------------------- --------------------
************************************************************
* 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 : -0.000218512 -0.000122571 -0.000104082
2 C : -0.000279196 0.000026075 0.000014247
3 O : -0.000222204 0.000121801 0.000082014
4 C : -0.000290996 0.000105028 0.000062190
5 C : -0.000182828 -0.000083562 -0.000066335
6 C : -0.000011183 -0.000046802 -0.000033924
7 C : 0.000034615 -0.000284961 -0.000199605
8 C : 0.000228256 -0.000211738 -0.000143825
9 C : 0.000288025 0.000013439 0.000018031
10 O : 0.000390026 0.000011566 0.000027259
11 C : 0.000212053 0.000234004 0.000167258
12 C : 0.000047067 0.000238054 0.000166393
13 H : -0.000061619 -0.000019065 -0.000003008
14 H : -0.000076547 0.000069988 0.000046147
15 H : -0.000064524 -0.000056201 -0.000043087
16 H : 0.000000430 -0.000114072 -0.000080224
17 H : 0.000064577 -0.000085184 -0.000060406
18 H : 0.000077357 0.000000385 0.000008002
19 H : 0.000054927 0.000091155 0.000064543
20 H : 0.000010276 0.000112660 0.000078414
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 ... 0.0010784561
RMS gradient ... 0.0001392281
MAX gradient ... 0.0003900263
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.014642582 0.011812815 0.004304190
2 C : 0.006709019 -0.010296233 -0.005724537
3 O : 0.002095495 0.003154498 -0.002675140
4 C : -0.009026021 0.006387492 0.007747025
5 C : 0.000479709 -0.004165479 -0.003428558
6 C : 0.001017531 0.002718418 0.002025284
7 C : -0.000283843 0.000698621 0.000142847
8 C : -0.002468986 -0.000685899 -0.002765769
9 C : 0.001647562 0.002855654 0.001552954
10 O : -0.001865020 -0.008295716 -0.006906868
11 C : 0.005726294 -0.000922470 0.001972909
12 C : -0.002484797 -0.002728227 -0.001576313
13 H : 0.010556783 -0.006751592 -0.000655222
14 H : 0.002585397 -0.000784510 -0.000001997
15 H : -0.001004087 -0.000779068 -0.000616252
16 H : 0.000711620 -0.001336043 -0.000911013
17 H : 0.001728199 0.000119843 0.000287819
18 H : 0.000078192 0.005998959 0.005494483
19 H : -0.002069103 0.000815554 0.000268684
20 H : 0.000508637 0.002183384 0.001465473
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001023013 0.0001126314 -0.0001285079
Norm of the Cartesian gradient ... 0.0354255870
RMS gradient ... 0.0045734236
MAX gradient ... 0.0146425815
-------
TIMINGS
-------
Total SCF gradient time .... 0.845 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.038 sec ( 4.5%)
RI-J Coulomb gradient .... 0.223 sec ( 26.5%)
XC gradient .... 0.544 sec ( 64.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.384936782 Eh
Current gradient norm .... 0.035425587 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 .... 0.900624100
Lowest eigenvalues of augmented Hessian:
-0.007328744 0.016172927 0.016245003 0.019579155 0.023200291
Length of the computed step .... 0.482553077
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.015117
iter: 5 x= -0.001401 g= 90.523139 f(x)= 0.495155
iter: 10 x= -0.009307 g= 13.787639 f(x)= 0.000000
The output lambda is .... -0.009307 (11 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0476999046
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0679963782 RMS(Int)= 0.0465957822
Iter 5: RMS(Cart)= 0.0000213981 RMS(Int)= 0.0000160615
done
Storing new coordinates .... done
The predicted energy change is .... -0.004391930
Previously predicted energy change .... -0.007046741
Actually observed energy change .... -0.007914338
Ratio of predicted to observed change .... 1.123120265
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0079143375 0.0000050000 NO
RMS gradient 0.0025217364 0.0001000000 NO
MAX gradient 0.0112271629 0.0003000000 NO
RMS step 0.0476999046 0.0020000000 NO
MAX step 0.2550195625 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0077 Max(Angles) 4.23
Max(Dihed) 14.61 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) 1.3596 -0.005106 0.0055 1.3651
2. B(O 2,C 1) 1.2227 -0.000699 -0.0056 1.2171
3. B(C 3,C 1) 1.4669 -0.003757 0.0077 1.4746
4. B(C 4,C 3) 1.3666 0.004506 0.0026 1.3691
5. B(C 5,C 4) 1.4619 0.002445 -0.0036 1.4582
6. B(C 6,C 5) 1.4190 0.002067 0.0004 1.4193
7. B(C 7,C 6) 1.3970 0.000469 0.0025 1.3995
8. B(C 8,C 7) 1.4126 0.001468 0.0032 1.4158
9. B(O 9,C 8) 1.3563 -0.002104 -0.0021 1.3542
10. B(C 10,C 8) 1.4108 -0.000479 0.0054 1.4162
11. B(C 11,C 10) 1.3973 0.002293 -0.0028 1.3946
12. B(C 11,C 5) 1.4176 0.000338 0.0062 1.4238
13. B(H 12,O 0) 0.9692 -0.007464 0.0068 0.9760
14. B(H 13,C 3) 1.0993 0.000042 0.0025 1.1018
15. B(H 14,C 4) 1.1045 0.001271 0.0017 1.1063
16. B(H 15,C 6) 1.1032 0.001180 0.0006 1.1038
17. B(H 16,C 7) 1.1031 0.000795 0.0010 1.1041
18. B(H 17,O 9) 0.9687 -0.005568 0.0037 0.9725
19. B(H 18,C 10) 1.0990 -0.000132 0.0001 1.0991
20. B(H 19,C 11) 1.1031 0.001938 0.0022 1.1053
21. A(C 1,O 0,H 12) 110.29 0.011227 -4.23 106.06
22. A(O 2,C 1,C 3) 123.08 -0.003774 1.25 124.33
23. A(O 0,C 1,O 2) 122.72 0.001051 0.52 123.23
24. A(O 0,C 1,C 3) 114.20 0.002723 -1.76 112.44
25. A(C 4,C 3,H 13) 121.49 -0.000966 0.54 122.04
26. A(C 1,C 3,H 13) 115.51 0.004586 -1.78 113.73
27. A(C 1,C 3,C 4) 123.00 -0.003621 1.23 124.23
28. A(C 5,C 4,H 14) 116.40 0.001634 -0.74 115.67
29. A(C 3,C 4,H 14) 116.87 0.000349 -0.11 116.76
30. A(C 3,C 4,C 5) 126.73 -0.001983 0.85 127.57
31. A(C 6,C 5,C 11) 117.27 -0.000622 0.33 117.61
32. A(C 4,C 5,C 11) 123.60 0.000567 -0.15 123.45
33. A(C 4,C 5,C 6) 119.12 0.000054 -0.18 118.94
34. A(C 5,C 6,C 7) 121.60 -0.000095 -0.08 121.51
35. A(C 7,C 6,H 15) 118.77 -0.001324 0.50 119.26
36. A(C 5,C 6,H 15) 119.64 0.001419 -0.42 119.22
37. A(C 8,C 7,H 16) 118.70 -0.001759 0.68 119.38
38. A(C 6,C 7,H 16) 121.24 0.001497 -0.50 120.74
39. A(C 6,C 7,C 8) 120.06 0.000262 -0.18 119.88
40. A(O 9,C 8,C 10) 117.94 -0.000410 -0.00 117.94
41. A(C 7,C 8,C 10) 119.36 0.000259 0.13 119.49
42. A(C 7,C 8,O 9) 122.69 0.000155 -0.14 122.55
43. A(C 8,O 9,H 17) 111.29 0.006089 -2.68 108.61
44. A(C 8,C 10,C 11) 119.97 -0.000520 0.08 120.04
45. A(C 11,C 10,H 18) 120.10 -0.002055 0.70 120.80
46. A(C 8,C 10,H 18) 119.94 0.002575 -0.78 119.16
47. A(C 5,C 11,C 10) 121.75 0.000717 -0.29 121.46
48. A(C 10,C 11,H 19) 117.66 -0.002284 0.69 118.36
49. A(C 5,C 11,H 19) 120.59 0.001567 -0.40 120.18
50. D(C 3,C 1,O 0,H 12) 154.65 -0.006859 14.61 169.27
51. D(O 2,C 1,O 0,H 12) -25.91 -0.006906 14.53 -11.38
52. D(H 13,C 3,C 1,O 2) -1.21 0.000454 -1.14 -2.35
53. D(C 4,C 3,C 1,O 0) -1.81 0.000528 -1.42 -3.23
54. D(C 4,C 3,C 1,O 2) 178.75 0.000544 -1.33 177.42
55. D(H 13,C 3,C 1,O 0) 178.23 0.000438 -1.23 177.00
56. D(C 5,C 4,C 3,C 1) -179.92 -0.000039 0.09 -179.83
57. D(H 14,C 4,C 3,H 13) 179.88 0.000099 -0.18 179.70
58. D(H 14,C 4,C 3,C 1) -0.08 0.000002 0.02 -0.07
59. D(C 5,C 4,C 3,H 13) 0.04 0.000058 -0.10 -0.06
60. D(C 11,C 5,C 4,H 14) 180.00 0.000010 -0.05 179.95
61. D(C 6,C 5,C 4,H 14) 0.02 0.000028 -0.09 -0.07
62. D(C 6,C 5,C 4,C 3) 179.86 0.000067 -0.17 179.70
63. D(C 11,C 5,C 4,C 3) -0.16 0.000049 -0.13 -0.29
64. D(C 7,C 6,C 5,C 4) 179.93 0.000043 -0.08 179.85
65. D(H 15,C 6,C 5,C 11) -179.69 -0.000029 0.06 -179.64
66. D(H 15,C 6,C 5,C 4) 0.29 -0.000045 0.09 0.38
67. D(C 7,C 6,C 5,C 11) -0.05 0.000059 -0.12 -0.17
68. D(H 16,C 7,C 6,H 15) 0.30 -0.000043 0.09 0.40
69. D(H 16,C 7,C 6,C 5) -179.35 -0.000140 0.27 -179.08
70. D(C 8,C 7,C 6,H 15) -179.94 -0.000016 0.04 -179.90
71. D(C 8,C 7,C 6,C 5) 0.41 -0.000112 0.21 0.63
72. D(C 10,C 8,C 7,H 16) 179.37 0.000105 -0.18 179.19
73. D(C 10,C 8,C 7,C 6) -0.39 0.000071 -0.13 -0.52
74. D(O 9,C 8,C 7,H 16) 1.02 -0.000050 0.09 1.11
75. D(O 9,C 8,C 7,C 6) -178.75 -0.000085 0.15 -178.60
76. D(H 17,O 9,C 8,C 10) 150.84 -0.004274 9.87 160.71
77. D(H 17,O 9,C 8,C 7) -30.78 -0.004111 9.61 -21.17
78. D(H 18,C 10,C 8,C 7) -179.85 0.000051 -0.11 -179.95
79. D(C 11,C 10,C 8,O 9) 178.45 0.000176 -0.31 178.14
80. D(C 11,C 10,C 8,C 7) 0.01 0.000020 -0.04 -0.03
81. D(H 18,C 10,C 8,O 9) -1.41 0.000208 -0.37 -1.79
82. D(H 19,C 11,C 10,H 18) -0.21 0.000005 0.02 -0.19
83. D(C 5,C 11,C 10,H 18) -179.78 -0.000095 0.20 -179.58
84. D(C 5,C 11,C 10,C 8) 0.36 -0.000070 0.13 0.50
85. D(H 19,C 11,C 5,C 6) -179.90 -0.000054 0.12 -179.78
86. D(H 19,C 11,C 5,C 4) 0.12 -0.000037 0.08 0.21
87. D(H 19,C 11,C 10,C 8) 179.93 0.000030 -0.04 179.89
88. D(C 10,C 11,C 5,C 6) -0.34 0.000032 -0.05 -0.40
89. D(C 10,C 11,C 5,C 4) 179.68 0.000049 -0.09 179.59
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.359 %)
Internal coordinates : 0.000 s ( 0.398 %)
B/P matrices and projection : 0.003 s (55.688 %)
Hessian update/contruction : 0.000 s ( 8.667 %)
Making the step : 0.001 s (25.403 %)
Converting the step to Cartesian: 0.000 s ( 1.793 %)
Storing new data : 0.000 s ( 0.478 %)
Checking convergence : 0.000 s ( 0.498 %)
Final printing : 0.000 s ( 6.695 %)
Total time : 0.005 s
Time for energy+gradient : 6.432 s
Time for complete geometry iter : 7.032 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.015711 -0.682134 -0.666899
C -3.731743 0.376708 0.146607
O -4.588630 1.073981 0.657390
C -2.281530 0.581688 0.318185
C -1.319895 -0.233475 -0.215932
C 0.127010 -0.102298 -0.090449
C 0.960905 -1.063240 -0.719493
C 2.355843 -0.987407 -0.636594
C 2.962902 0.058965 0.099023
O 4.306518 0.199967 0.191929
C 2.148592 1.026974 0.735769
C 0.759986 0.946283 0.635536
H -4.974574 -0.841201 -0.578339
H -2.027462 1.462933 0.928824
H -1.672967 -1.096920 -0.810570
H 0.498384 -1.884173 -1.294345
H 2.992661 -1.733393 -1.143571
H 4.722848 -0.656112 -0.006884
H 2.625544 1.837391 1.304782
H 0.151321 1.715463 1.145026
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.588594 -1.289047 -1.260256
1 C 6.0000 0 12.011 -7.051973 0.711875 0.277048
2 O 8.0000 0 15.999 -8.671253 2.029530 1.242287
3 C 6.0000 0 12.011 -4.311467 1.099232 0.601282
4 C 6.0000 0 12.011 -2.494240 -0.441204 -0.408052
5 C 6.0000 0 12.011 0.240014 -0.193315 -0.170924
6 C 6.0000 0 12.011 1.815848 -2.009233 -1.359645
7 C 6.0000 0 12.011 4.451898 -1.865929 -1.202989
8 C 6.0000 0 12.011 5.599073 0.111427 0.187127
9 O 8.0000 0 15.999 8.138139 0.377883 0.362694
10 C 6.0000 0 12.011 4.060250 1.940699 1.390403
11 C 6.0000 0 12.011 1.436165 1.788217 1.200988
12 H 1.0000 0 1.008 -9.400582 -1.589639 -1.092902
13 H 1.0000 0 1.008 -3.831349 2.764544 1.755224
14 H 1.0000 0 1.008 -3.161449 -2.072879 -1.531755
15 H 1.0000 0 1.008 0.941809 -3.560572 -2.445957
16 H 1.0000 0 1.008 5.655310 -3.275639 -2.161036
17 H 1.0000 0 1.008 8.924890 -1.239872 -0.013008
18 H 1.0000 0 1.008 4.961559 3.472167 2.465682
19 H 1.0000 0 1.008 0.285956 3.241754 2.163785
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.365129081871 0.00000000 0.00000000
O 2 1 0 1.217104286823 123.22968655 0.00000000
C 2 1 3 1.474643743836 112.44032415 180.64290458
C 4 2 1 1.369128646506 124.23457191 356.77293678
C 5 4 2 1.458248128703 127.57350842 180.17423575
C 6 5 4 1.419326524307 118.94161300 179.69595565
C 7 6 5 1.399454792994 121.51296645 179.84820943
C 8 7 6 1.415820622775 119.88161858 0.62506570
O 9 8 7 1.354185101864 122.54899969 181.39840621
C 9 8 7 1.416187642898 119.48760752 359.47806056
C 11 9 8 1.394555343347 120.04513577 359.96822977
H 1 2 3 0.975993310009 106.06357660 348.62202811
H 4 2 1 1.101827543688 113.72987887 176.99494500
H 5 4 2 1.106251229777 116.75889104 359.93640125
H 7 6 5 1.103771407478 119.22072792 0.37624191
H 8 7 6 1.104109615958 120.73696507 180.92117065
H 10 9 8 0.972485675921 108.60747043 338.82384570
H 11 9 8 1.099106797587 119.15986033 180.04630978
H 12 11 9 1.105300599990 118.35493871 179.88877568
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579720102188 0.00000000 0.00000000
O 2 1 0 2.299993778518 123.22968655 0.00000000
C 2 1 3 2.786672820950 112.44032415 180.64290458
C 4 2 1 2.587278184002 124.23457191 356.77293678
C 5 4 2 2.755689598552 127.57350842 180.17423575
C 6 5 4 2.682138425551 118.94161300 179.69595565
C 7 6 5 2.644586295561 121.51296645 179.84820943
C 8 7 6 2.675513231802 119.88161858 0.62506570
O 9 8 7 2.559038977158 122.54899969 181.39840621
C 9 8 7 2.676206799320 119.48760752 359.47806056
C 11 9 8 2.635327677522 120.04513577 359.96822977
H 1 2 3 1.844360064456 106.06357660 348.62202811
H 4 2 1 2.082152304382 113.72987887 176.99494500
H 5 4 2 2.090511859593 116.75889104 359.93640125
H 7 6 5 2.085825674586 119.22072792 0.37624191
H 8 7 6 2.086464795990 120.73696507 180.92117065
H 10 9 8 1.837731596652 108.60747043 338.82384570
H 11 9 8 2.077010839371 119.15986033 180.04630978
H 12 11 9 2.088715429640 118.35493871 179.88877568
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3815
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9827
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1389 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.60
MB left = 4087.40
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 612.667867808588 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.899e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 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 ... 98148
Total number of batches ... 1544
Average number of points per batch ... 63
Average number of grid points per atom ... 4907
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3568115277115567 0.00e+00 1.59e-03 2.17e-02 4.81e-02 0.700 0.2
2 -572.3602608628626740 -3.45e-03 1.39e-03 1.92e-02 3.49e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3628090090254545 -2.55e-03 1.04e-03 1.39e-02 2.41e-02 0.700 0.1
4 -572.3645728846933025 -1.76e-03 2.50e-03 3.32e-02 1.69e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3687296753563487 -4.16e-03 1.76e-04 2.17e-03 1.91e-03 0.1
*** Restarting incremental Fock matrix formation ***
6 -572.3687297451157292 -6.98e-08 3.94e-04 5.31e-03 5.80e-04 0.2
7 -572.3686558790353729 7.39e-05 3.12e-04 3.99e-03 1.86e-03 0.1
8 -572.3687380672428162 -8.22e-05 5.97e-05 4.99e-04 8.81e-05 0.2
9 -572.3687370881519882 9.79e-07 4.01e-05 3.96e-04 2.19e-04 0.2
10 -572.3687382544488855 -1.17e-06 2.09e-05 2.23e-04 3.08e-05 0.2
11 -572.3687381770354250 7.74e-08 1.35e-05 1.34e-04 5.34e-05 0.2
12 -572.3687382944686988 -1.17e-07 3.92e-06 3.06e-05 4.30e-06 0.2
13 -572.3687382890219624 5.45e-09 2.61e-06 1.89e-05 9.67e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.36873829740091 Eh -15574.94518 eV
Components:
Nuclear Repulsion : 612.66786780858808 Eh 16671.54025 eV
Electronic Energy : -1185.03660610598899 Eh -32246.48543 eV
One Electron Energy: -1994.01313410037687 Eh -54259.85590 eV
Two Electron Energy: 808.97652799438788 Eh 22013.37046 eV
Virial components:
Potential Energy : -1139.38393472455982 Eh -31004.21309 eV
Kinetic Energy : 567.01519642715880 Eh 15429.26790 eV
Virial Ratio : 2.00944161973784
DFT components:
N(Alpha) : 43.000011477710 electrons
N(Beta) : 43.000011477710 electrons
N(Total) : 86.000022955419 electrons
E(X) : -73.848846682465 Eh
E(C) : -2.892227168184 Eh
E(XC) : -76.741073850649 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4467e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8933e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6092e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9092e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.6739e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6855e-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: 12.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021035977
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.389774274733
------------------------- --------------------
************************************************************
* 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 : -0.000217753 -0.000124733 -0.000103994
2 C : -0.000278923 0.000025474 0.000012894
3 O : -0.000222942 0.000116340 0.000081964
4 C : -0.000291832 0.000101645 0.000061583
5 C : -0.000181197 -0.000085604 -0.000063723
6 C : -0.000012039 -0.000046542 -0.000032182
7 C : 0.000031908 -0.000287672 -0.000195263
8 C : 0.000230963 -0.000213863 -0.000141199
9 C : 0.000288768 0.000015120 0.000018116
10 O : 0.000389599 0.000011056 0.000022286
11 C : 0.000210239 0.000238216 0.000166439
12 C : 0.000045811 0.000243155 0.000165398
13 H : -0.000057935 -0.000012010 -0.000005615
14 H : -0.000077238 0.000069640 0.000045897
15 H : -0.000063471 -0.000057654 -0.000041809
16 H : 0.000000187 -0.000114758 -0.000078294
17 H : 0.000064205 -0.000086448 -0.000059505
18 H : 0.000077206 0.000003957 0.000006942
19 H : 0.000054894 0.000091191 0.000063286
20 H : 0.000009549 0.000113490 0.000076778
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 ... 0.0010788558
RMS gradient ... 0.0001392797
MAX gradient ... 0.0003895990
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000706334 0.004621128 -0.001852689
2 C : -0.010051645 0.000956439 0.003634366
3 O : 0.006271902 -0.000921026 -0.003406808
4 C : -0.006931485 0.002090609 0.002747907
5 C : 0.006395677 -0.003342294 -0.002430568
6 C : -0.001303960 -0.000702957 -0.000461232
7 C : -0.001076165 -0.001097130 -0.000731644
8 C : -0.000381682 -0.002322222 -0.003578758
9 C : 0.006113759 0.000483929 0.003054289
10 O : -0.001601987 -0.001164542 -0.005688536
11 C : 0.001598433 0.001638042 0.002736340
12 C : 0.000632820 0.000595215 -0.000038692
13 H : 0.004354895 -0.002610533 0.001842508
14 H : 0.000464442 0.000767539 0.000444434
15 H : -0.000622771 -0.001713625 -0.001055711
16 H : -0.000307630 -0.001374019 -0.001015163
17 H : 0.001184517 -0.000526717 -0.000364818
18 H : -0.001975648 0.001478479 0.004001923
19 H : -0.001096203 0.000268628 0.000178988
20 H : -0.000960936 0.002875055 0.001983863
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000393182 0.0001126655 -0.0000444381
Norm of the Cartesian gradient ... 0.0225060027
RMS gradient ... 0.0029055125
MAX gradient ... 0.0100516454
-------
TIMINGS
-------
Total SCF gradient time .... 0.840 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.038 sec ( 4.6%)
RI-J Coulomb gradient .... 0.228 sec ( 27.2%)
XC gradient .... 0.536 sec ( 63.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.389774275 Eh
Current gradient norm .... 0.022506003 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 .... 0.935375295
Lowest eigenvalues of augmented Hessian:
-0.002926641 0.016206895 0.016245842 0.016677973 0.019794921
Length of the computed step .... 0.378090694
The final length of the internal step .... 0.378090694
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0400775334
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0505288967 RMS(Int)= 0.6667574162
Iter 5: RMS(Cart)= 0.0000047199 RMS(Int)= 0.0000036345
done
Storing new coordinates .... done
The predicted energy change is .... -0.001672506
Previously predicted energy change .... -0.004391930
Actually observed energy change .... -0.004837493
Ratio of predicted to observed change .... 1.101450325
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0048374929 0.0000050000 NO
RMS gradient 0.0020269937 0.0001000000 NO
MAX gradient 0.0088807750 0.0003000000 NO
RMS step 0.0400775334 0.0020000000 NO
MAX step 0.2036252754 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0050 Max(Angles) 1.80
Max(Dihed) 11.67 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) 1.3651 -0.002310 0.0032 1.3683
2. B(O 2,C 1) 1.2171 -0.006374 0.0021 1.2192
3. B(C 3,C 1) 1.4746 -0.000180 0.0021 1.4767
4. B(C 4,C 3) 1.3691 0.008881 -0.0050 1.3641
5. B(C 5,C 4) 1.4582 0.000840 -0.0016 1.4567
6. B(C 6,C 5) 1.4193 0.003100 -0.0025 1.4169
7. B(C 7,C 6) 1.3995 0.002268 -0.0010 1.3985
8. B(C 8,C 7) 1.4158 0.004654 -0.0029 1.4130
9. B(O 9,C 8) 1.3542 -0.003632 0.0025 1.3567
10. B(C 10,C 8) 1.4162 0.003038 -0.0007 1.4155
11. B(C 11,C 10) 1.3946 0.001576 -0.0022 1.3923
12. B(C 11,C 5) 1.4238 0.004299 -0.0011 1.4227
13. B(H 12,O 0) 0.9760 -0.003686 0.0038 0.9798
14. B(H 13,C 3) 1.1018 0.000967 -0.0003 1.1015
15. B(H 14,C 4) 1.1063 0.002104 -0.0017 1.1046
16. B(H 15,C 6) 1.1038 0.001679 -0.0017 1.1021
17. B(H 16,C 7) 1.1041 0.001206 -0.0009 1.1032
18. B(H 17,O 9) 0.9725 -0.002966 0.0024 0.9749
19. B(H 18,C 10) 1.0991 -0.000185 0.0003 1.0994
20. B(H 19,C 11) 1.1053 0.003445 -0.0031 1.1022
21. A(C 1,O 0,H 12) 106.06 0.002000 -1.80 104.26
22. A(O 2,C 1,C 3) 124.33 -0.000226 0.42 124.75
23. A(O 0,C 1,O 2) 123.23 0.005425 -0.63 122.60
24. A(O 0,C 1,C 3) 112.44 -0.005205 0.21 112.65
25. A(C 4,C 3,H 13) 122.04 -0.000312 0.27 122.31
26. A(C 1,C 3,H 13) 113.73 0.000201 -0.64 113.09
27. A(C 1,C 3,C 4) 124.23 0.000112 0.37 124.60
28. A(C 5,C 4,H 14) 115.67 -0.000368 -0.20 115.46
29. A(C 3,C 4,H 14) 116.76 -0.000255 0.01 116.77
30. A(C 3,C 4,C 5) 127.57 0.000623 0.20 127.77
31. A(C 6,C 5,C 11) 117.61 0.000792 -0.00 117.60
32. A(C 4,C 5,C 11) 123.45 0.000199 -0.08 123.37
33. A(C 4,C 5,C 6) 118.94 -0.000991 0.09 119.03
34. A(C 5,C 6,C 7) 121.51 -0.000540 0.05 121.56
35. A(C 7,C 6,H 15) 119.26 -0.000184 0.21 119.47
36. A(C 5,C 6,H 15) 119.22 0.000723 -0.25 118.97
37. A(C 8,C 7,H 16) 119.38 -0.000425 0.33 119.71
38. A(C 6,C 7,H 16) 120.74 0.000824 -0.32 120.42
39. A(C 6,C 7,C 8) 119.88 -0.000399 -0.01 119.87
40. A(O 9,C 8,C 10) 117.94 0.000145 -0.07 117.87
41. A(C 7,C 8,C 10) 119.49 0.000701 -0.04 119.45
42. A(C 7,C 8,O 9) 122.55 -0.000856 0.10 122.65
43. A(C 8,O 9,H 17) 108.61 -0.001134 -0.69 107.92
44. A(C 8,C 10,C 11) 120.05 -0.000356 0.07 120.11
45. A(C 11,C 10,H 18) 120.79 -0.000994 0.43 121.23
46. A(C 8,C 10,H 18) 119.16 0.001350 -0.50 118.66
47. A(C 5,C 11,C 10) 121.46 -0.000200 -0.06 121.40
48. A(C 10,C 11,H 19) 118.35 -0.001073 0.42 118.77
49. A(C 5,C 11,H 19) 120.18 0.001272 -0.36 119.82
50. D(C 3,C 1,O 0,H 12) 169.26 -0.003038 9.62 178.88
51. D(O 2,C 1,O 0,H 12) -11.38 -0.003691 11.67 0.29
52. D(H 13,C 3,C 1,O 2) -2.35 0.000272 -1.06 -3.42
53. D(C 4,C 3,C 1,O 0) -3.23 -0.000222 0.70 -2.53
54. D(C 4,C 3,C 1,O 2) 177.42 0.000397 -1.38 176.04
55. D(H 13,C 3,C 1,O 0) 176.99 -0.000348 1.02 178.01
56. D(C 5,C 4,C 3,C 1) -179.83 -0.000082 0.18 -179.64
57. D(H 14,C 4,C 3,H 13) 179.70 0.000012 -0.07 179.63
58. D(H 14,C 4,C 3,C 1) -0.06 -0.000126 0.26 0.20
59. D(C 5,C 4,C 3,H 13) -0.07 0.000056 -0.15 -0.21
60. D(C 11,C 5,C 4,H 14) 179.95 0.000026 -0.07 179.88
61. D(C 6,C 5,C 4,H 14) -0.07 0.000049 -0.14 -0.21
62. D(C 6,C 5,C 4,C 3) 179.70 0.000006 -0.05 179.64
63. D(C 11,C 5,C 4,C 3) -0.29 -0.000017 0.01 -0.28
64. D(C 7,C 6,C 5,C 4) 179.85 -0.000001 -0.00 179.85
65. D(H 15,C 6,C 5,C 11) -179.64 0.000079 -0.19 -179.83
66. D(H 15,C 6,C 5,C 4) 0.38 0.000057 -0.13 0.25
67. D(C 7,C 6,C 5,C 11) -0.17 0.000021 -0.06 -0.23
68. D(H 16,C 7,C 6,H 15) 0.39 0.000032 -0.04 0.36
69. D(H 16,C 7,C 6,C 5) -179.08 0.000086 -0.16 -179.24
70. D(C 8,C 7,C 6,H 15) -179.90 0.000005 -0.00 -179.91
71. D(C 8,C 7,C 6,C 5) 0.63 0.000059 -0.12 0.50
72. D(C 10,C 8,C 7,H 16) 179.19 -0.000119 0.23 179.42
73. D(C 10,C 8,C 7,C 6) -0.52 -0.000096 0.20 -0.32
74. D(O 9,C 8,C 7,H 16) 1.11 0.000210 -0.41 0.70
75. D(O 9,C 8,C 7,C 6) -178.60 0.000234 -0.44 -179.04
76. D(H 17,O 9,C 8,C 10) 160.72 -0.002976 10.34 171.05
77. D(H 17,O 9,C 8,C 7) -21.18 -0.003290 10.98 -10.20
78. D(H 18,C 10,C 8,C 7) -179.95 0.000102 -0.24 -180.19
79. D(C 11,C 10,C 8,O 9) 178.14 -0.000298 0.51 178.64
80. D(C 11,C 10,C 8,C 7) -0.03 0.000036 -0.10 -0.13
81. D(H 18,C 10,C 8,O 9) -1.79 -0.000232 0.37 -1.42
82. D(H 19,C 11,C 10,H 18) -0.19 -0.000069 0.15 -0.04
83. D(C 5,C 11,C 10,H 18) -179.58 -0.000016 0.05 -179.53
84. D(C 5,C 11,C 10,C 8) 0.50 0.000049 -0.09 0.41
85. D(H 19,C 11,C 5,C 6) -179.78 -0.000015 0.05 -179.73
86. D(H 19,C 11,C 5,C 4) 0.21 0.000008 -0.01 0.19
87. D(H 19,C 11,C 10,C 8) 179.89 -0.000004 0.02 179.91
88. D(C 10,C 11,C 5,C 6) -0.40 -0.000082 0.16 -0.24
89. D(C 10,C 11,C 5,C 4) 179.58 -0.000060 0.10 179.68
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.833 %)
Internal coordinates : 0.000 s ( 0.964 %)
B/P matrices and projection : 0.001 s (34.750 %)
Hessian update/contruction : 0.000 s ( 9.904 %)
Making the step : 0.001 s (33.392 %)
Converting the step to Cartesian: 0.000 s ( 3.681 %)
Storing new data : 0.000 s ( 1.052 %)
Checking convergence : 0.000 s ( 1.358 %)
Final printing : 0.000 s (14.067 %)
Total time : 0.002 s
Time for energy+gradient : 6.067 s
Time for complete geometry iter : 6.607 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.021315 -0.709954 -0.645396
C -3.729482 0.366422 0.147392
O -4.592859 1.050573 0.669890
C -2.276765 0.571769 0.315290
C -1.313997 -0.240767 -0.207800
C 0.131054 -0.108500 -0.080228
C 0.966799 -1.071107 -0.698640
C 2.360497 -0.993608 -0.612729
C 2.963321 0.058026 0.113304
O 4.308650 0.198519 0.217565
C 2.145958 1.027915 0.741621
C 0.759822 0.944657 0.640534
H -5.000482 -0.742183 -0.657824
H -2.033125 1.457101 0.923751
H -1.661297 -1.107036 -0.798627
H 0.503424 -1.894995 -1.265258
H 2.993629 -1.746446 -1.112171
H 4.723013 -0.609929 -0.136186
H 2.628671 1.838751 1.305806
H 0.144484 1.710790 1.139704
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.599184 -1.341619 -1.219621
1 C 6.0000 0 12.011 -7.047699 0.692437 0.278531
2 O 8.0000 0 15.999 -8.679246 1.985296 1.265909
3 C 6.0000 0 12.011 -4.302462 1.080486 0.595811
4 C 6.0000 0 12.011 -2.483094 -0.454983 -0.392686
5 C 6.0000 0 12.011 0.247657 -0.205036 -0.151609
6 C 6.0000 0 12.011 1.826985 -2.024098 -1.320238
7 C 6.0000 0 12.011 4.460693 -1.877648 -1.157890
8 C 6.0000 0 12.011 5.599865 0.109654 0.214113
9 O 8.0000 0 15.999 8.142168 0.375147 0.411138
10 C 6.0000 0 12.011 4.055272 1.942479 1.401461
11 C 6.0000 0 12.011 1.435856 1.785144 1.210433
12 H 1.0000 0 1.008 -9.449542 -1.402523 -1.243106
13 H 1.0000 0 1.008 -3.842049 2.753523 1.745637
14 H 1.0000 0 1.008 -3.139396 -2.091995 -1.509185
15 H 1.0000 0 1.008 0.951333 -3.581022 -2.390990
16 H 1.0000 0 1.008 5.657139 -3.300304 -2.101699
17 H 1.0000 0 1.008 8.925201 -1.152599 -0.257355
18 H 1.0000 0 1.008 4.967468 3.474736 2.467616
19 H 1.0000 0 1.008 0.273035 3.232924 2.153728
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.368307089046 0.00000000 0.00000000
O 2 1 0 1.219216064382 122.59431841 0.00000000
C 2 1 3 1.476734053334 112.64828237 178.60104053
C 4 2 1 1.364096519076 124.60289353 357.47804602
C 5 4 2 1.456688546141 127.76937026 180.36005626
C 6 5 4 1.416867446281 119.02746429 179.64118831
C 7 6 5 1.398492279197 121.55860771 179.84894876
C 8 7 6 1.412960015411 119.86688707 0.50424134
O 9 8 7 1.356656858182 122.65927862 180.96005837
C 9 8 7 1.415468362635 119.45308703 359.68070659
C 11 9 8 1.392308077442 120.11172994 359.86674765
H 1 2 3 0.979776521373 104.26303578 0.28577440
H 4 2 1 1.101544380892 113.08810038 178.00895870
H 5 4 2 1.104588317096 116.76565462 0.20414333
H 7 6 5 1.102073237985 118.96620634 0.25382096
H 8 7 6 1.103205710967 120.41819945 180.76684489
H 10 9 8 0.974898041377 107.92186445 349.79768449
H 11 9 8 1.099441136128 118.65889065 179.81001096
H 12 11 9 1.102166247230 118.77520605 179.90813203
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.585725665401 0.00000000 0.00000000
O 2 1 0 2.303984459759 122.59431841 0.00000000
C 2 1 3 2.790622933436 112.64828237 178.60104053
C 4 2 1 2.577768841289 124.60289353 357.47804602
C 5 4 2 2.752742414626 127.76937026 180.36005626
C 6 5 4 2.677491441540 119.02746429 179.64118831
C 7 6 5 2.642767408086 121.55860771 179.84894876
C 8 7 6 2.670107467308 119.86688707 0.50424134
O 9 8 7 2.563709919671 122.65927862 180.96005837
C 9 8 7 2.674847556610 119.45308703 359.68070659
C 11 9 8 2.631080960411 120.11172994 359.86674765
H 1 2 3 1.851509297841 104.26303578 0.28577440
H 4 2 1 2.081617204245 113.08810038 178.00895870
H 5 4 2 2.087369410041 116.76565462 0.20414333
H 7 6 5 2.082616599316 118.96620634 0.25382096
H 8 7 6 2.084756663106 120.41819945 180.76684489
H 10 9 8 1.842290306699 107.92186445 349.79768449
H 11 9 8 2.077642647650 118.65889065 179.81001096
H 12 11 9 2.082792361316 118.77520605 179.90813203
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3816
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9832
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1390 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.60
MB left = 4087.40
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 612.782708104742 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.862e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 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 ... 98130
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3626607887864566 0.00e+00 1.28e-03 2.14e-02 4.26e-02 0.700 0.1
2 -572.3649252645485603 -2.26e-03 1.11e-03 1.90e-02 3.11e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3666020028302910 -1.68e-03 8.26e-04 1.37e-02 2.15e-02 0.700 0.1
4 -572.3677690721716544 -1.17e-03 1.99e-03 3.26e-02 1.52e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3704829426263814 -2.71e-03 1.05e-04 1.06e-03 7.42e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -572.3704829221195496 2.05e-08 2.21e-04 2.58e-03 3.44e-04 0.1
7 -572.3704612291768399 2.17e-05 1.70e-04 2.12e-03 9.95e-04 0.1
8 -572.3704856574109954 -2.44e-05 4.20e-05 4.13e-04 7.43e-05 0.2
9 -572.3704850771042629 5.80e-07 3.00e-05 2.78e-04 1.79e-04 0.2
10 -572.3704857741557817 -6.97e-07 1.25e-05 1.08e-04 1.79e-05 0.2
11 -572.3704857138435500 6.03e-08 8.79e-06 7.10e-05 4.24e-05 0.2
12 -572.3704857834553650 -6.96e-08 2.58e-06 2.04e-05 5.29e-06 0.2
13 -572.3704857852627583 -1.81e-09 1.57e-06 1.55e-05 1.04e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37048578682345 Eh -15574.99274 eV
Components:
Nuclear Repulsion : 612.78270810474248 Eh 16674.66521 eV
Electronic Energy : -1185.15319389156593 Eh -32249.65795 eV
One Electron Energy: -1994.20474386385308 Eh -54265.06986 eV
Two Electron Energy: 809.05154997228726 Eh 22015.41192 eV
Virial components:
Potential Energy : -1139.40526183477823 Eh -31004.79343 eV
Kinetic Energy : 567.03477604795478 Eh 15429.80069 eV
Virial Ratio : 2.00940984568188
DFT components:
N(Alpha) : 43.000007669333 electrons
N(Beta) : 43.000007669333 electrons
N(Total) : 86.000015338666 electrons
E(X) : -73.851722473129 Eh
E(C) : -2.892482987961 Eh
E(XC) : -76.744205461091 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.8074e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5509e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5653e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.4160e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0396e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8021e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021045881
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391531667770
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 O : -0.000219925 -0.000127673 -0.000100889
2 C : -0.000279902 0.000025875 0.000010820
3 O : -0.000223601 0.000114329 0.000081924
4 C : -0.000291291 0.000101459 0.000059790
5 C : -0.000180139 -0.000085298 -0.000064072
6 C : -0.000012560 -0.000046304 -0.000031988
7 C : 0.000032409 -0.000288274 -0.000192068
8 C : 0.000232277 -0.000214484 -0.000138073
9 C : 0.000288687 0.000015782 0.000018754
10 O : 0.000389491 0.000012175 0.000020096
11 C : 0.000209808 0.000238914 0.000165843
12 C : 0.000044927 0.000243562 0.000163467
13 H : -0.000055151 -0.000008389 -0.000007033
14 H : -0.000077517 0.000069555 0.000045252
15 H : -0.000063166 -0.000058418 -0.000041513
16 H : 0.000000188 -0.000115587 -0.000077350
17 H : 0.000064284 -0.000087736 -0.000058345
18 H : 0.000077352 0.000005550 0.000006496
19 H : 0.000055196 0.000091170 0.000062894
20 H : 0.000008633 0.000113793 0.000075997
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 ... 0.0010781869
RMS gradient ... 0.0001391933
MAX gradient ... 0.0003894913
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.002532959 -0.001721305 -0.000332261
2 C : -0.008850131 0.005888537 0.000279166
3 O : 0.002918104 -0.002155980 0.000199412
4 C : -0.001403432 -0.001497411 0.000099365
5 C : 0.004469986 -0.000926351 -0.000286149
6 C : -0.001203610 -0.001197450 -0.001071426
7 C : -0.000592798 -0.000931449 -0.000396765
8 C : 0.000030542 -0.001460092 -0.002029171
9 C : 0.002559710 -0.000408419 0.001954769
10 O : 0.000982138 0.001336725 -0.002504367
11 C : -0.000500456 0.000886943 0.001169818
12 C : 0.000840073 0.001403418 0.000326070
13 H : 0.001043138 0.000782563 0.000521856
14 H : -0.000259398 0.000652278 0.000216162
15 H : -0.000113661 -0.000801187 -0.000322337
16 H : -0.000330302 -0.000374495 -0.000306116
17 H : 0.000398257 -0.000144817 -0.000220707
18 H : -0.001720812 -0.000423278 0.001672708
19 H : -0.000284739 -0.000035646 0.000190541
20 H : -0.000515568 0.001127417 0.000839433
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000333418 0.0000990704 -0.0000149193
Norm of the Cartesian gradient ... 0.0144727821
RMS gradient ... 0.0018684281
MAX gradient ... 0.0088501314
-------
TIMINGS
-------
Total SCF gradient time .... 0.804 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.039 sec ( 4.8%)
RI-J Coulomb gradient .... 0.193 sec ( 24.0%)
XC gradient .... 0.510 sec ( 63.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391531668 Eh
Current gradient norm .... 0.014472782 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 .... 0.978687650
Lowest eigenvalues of augmented Hessian:
-0.000860005 0.012082938 0.016244823 0.016396534 0.022214353
Length of the computed step .... 0.209826425
The final length of the internal step .... 0.209826425
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0222415566
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0329043388 RMS(Int)= 0.9356466660
Iter 5: RMS(Cart)= 0.0000002048 RMS(Int)= 0.0000001694
done
Storing new coordinates .... done
The predicted energy change is .... -0.000448934
Previously predicted energy change .... -0.001672506
Actually observed energy change .... -0.001757393
Ratio of predicted to observed change .... 1.050754424
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0017573930 0.0000050000 NO
RMS gradient 0.0011584305 0.0001000000 NO
MAX gradient 0.0044465293 0.0003000000 NO
RMS step 0.0222415566 0.0020000000 NO
MAX step 0.1231152028 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0045 Max(Angles) 0.78
Max(Dihed) 7.05 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,O 0) 1.3683 -0.000133 0.0006 1.3689
2. B(O 2,C 1) 1.2192 -0.003191 0.0028 1.2220
3. B(C 3,C 1) 1.4767 0.001854 -0.0022 1.4745
4. B(C 4,C 3) 1.3641 0.004372 -0.0045 1.3596
5. B(C 5,C 4) 1.4567 -0.000387 0.0003 1.4570
6. B(C 6,C 5) 1.4169 0.001267 -0.0018 1.4151
7. B(C 7,C 6) 1.3985 0.001135 -0.0013 1.3972
8. B(C 8,C 7) 1.4130 0.002709 -0.0033 1.4097
9. B(O 9,C 8) 1.3567 -0.000702 0.0013 1.3579
10. B(C 10,C 8) 1.4155 0.001949 -0.0021 1.4133
11. B(C 11,C 10) 1.3923 0.000326 -0.0007 1.3916
12. B(C 11,C 5) 1.4227 0.002633 -0.0028 1.4199
13. B(H 12,O 0) 0.9798 -0.001075 0.0018 0.9816
14. B(H 13,C 3) 1.1015 0.000586 -0.0010 1.1005
15. B(H 14,C 4) 1.1046 0.000837 -0.0015 1.1030
16. B(H 15,C 6) 1.1021 0.000576 -0.0012 1.1009
17. B(H 16,C 7) 1.1032 0.000427 -0.0008 1.1024
18. B(H 17,O 9) 0.9749 -0.000988 0.0015 0.9764
19. B(H 18,C 10) 1.0994 -0.000053 0.0002 1.0996
20. B(H 19,C 11) 1.1022 0.001452 -0.0027 1.0995
21. A(C 1,O 0,H 12) 104.26 -0.001671 0.02 104.29
22. A(O 2,C 1,C 3) 124.74 0.001132 -0.14 124.60
23. A(O 0,C 1,O 2) 122.59 0.003279 -0.64 121.95
24. A(O 0,C 1,C 3) 112.65 -0.004447 0.78 113.42
25. A(C 4,C 3,H 13) 122.31 -0.000392 0.10 122.41
26. A(C 1,C 3,H 13) 113.09 -0.001227 0.12 113.21
27. A(C 1,C 3,C 4) 124.60 0.001620 -0.22 124.38
28. A(C 5,C 4,H 14) 115.46 -0.000691 0.09 115.56
29. A(C 3,C 4,H 14) 116.77 -0.000354 0.06 116.82
30. A(C 3,C 4,C 5) 127.77 0.001046 -0.15 127.62
31. A(C 6,C 5,C 11) 117.60 0.000684 -0.11 117.49
32. A(C 4,C 5,C 11) 123.37 0.000054 -0.03 123.34
33. A(C 4,C 5,C 6) 119.03 -0.000739 0.14 119.16
34. A(C 5,C 6,C 7) 121.56 -0.000298 0.06 121.62
35. A(C 7,C 6,H 15) 119.47 0.000251 -0.01 119.46
36. A(C 5,C 6,H 15) 118.97 0.000046 -0.05 118.92
37. A(C 8,C 7,H 16) 119.71 -0.000052 0.07 119.79
38. A(C 6,C 7,H 16) 120.42 0.000334 -0.11 120.30
39. A(C 6,C 7,C 8) 119.87 -0.000282 0.04 119.91
40. A(O 9,C 8,C 10) 117.88 0.000548 -0.10 117.77
41. A(C 7,C 8,C 10) 119.45 0.000264 -0.05 119.40
42. A(C 7,C 8,O 9) 122.66 -0.000819 0.16 122.82
43. A(C 8,O 9,H 17) 107.92 -0.002551 0.39 108.31
44. A(C 8,C 10,C 11) 120.11 -0.000013 0.01 120.12
45. A(C 11,C 10,H 18) 121.23 -0.000290 0.13 121.36
46. A(C 8,C 10,H 18) 118.66 0.000304 -0.14 118.52
47. A(C 5,C 11,C 10) 121.40 -0.000357 0.05 121.46
48. A(C 10,C 11,H 19) 118.78 -0.000194 0.11 118.88
49. A(C 5,C 11,H 19) 119.82 0.000550 -0.16 119.66
50. D(C 3,C 1,O 0,H 12) 178.89 -0.000720 4.78 183.66
51. D(O 2,C 1,O 0,H 12) 0.29 0.000786 -0.07 0.21
52. D(H 13,C 3,C 1,O 2) -3.43 -0.001064 3.48 0.06
53. D(C 4,C 3,C 1,O 0) -2.52 0.000506 -1.62 -4.14
54. D(C 4,C 3,C 1,O 2) 176.04 -0.001005 3.31 179.35
55. D(H 13,C 3,C 1,O 0) 178.01 0.000447 -1.45 176.56
56. D(C 5,C 4,C 3,C 1) -179.64 -0.000167 0.29 -179.35
57. D(H 14,C 4,C 3,H 13) 179.63 -0.000132 0.16 179.79
58. D(H 14,C 4,C 3,C 1) 0.20 -0.000193 0.35 0.55
59. D(C 5,C 4,C 3,H 13) -0.22 -0.000105 0.10 -0.11
60. D(C 11,C 5,C 4,H 14) 179.88 0.000012 -0.03 179.85
61. D(C 6,C 5,C 4,H 14) -0.20 0.000001 -0.01 -0.21
62. D(C 6,C 5,C 4,C 3) 179.64 -0.000025 0.05 179.69
63. D(C 11,C 5,C 4,C 3) -0.28 -0.000014 0.03 -0.25
64. D(C 7,C 6,C 5,C 4) 179.85 -0.000017 0.03 179.88
65. D(H 15,C 6,C 5,C 11) -179.82 0.000072 -0.19 -180.01
66. D(H 15,C 6,C 5,C 4) 0.25 0.000082 -0.21 0.04
67. D(C 7,C 6,C 5,C 11) -0.23 -0.000028 0.05 -0.17
68. D(H 16,C 7,C 6,H 15) 0.36 0.000065 -0.13 0.23
69. D(H 16,C 7,C 6,C 5) -179.23 0.000166 -0.37 -179.60
70. D(C 8,C 7,C 6,H 15) -179.90 0.000021 -0.05 -179.95
71. D(C 8,C 7,C 6,C 5) 0.50 0.000122 -0.29 0.22
72. D(C 10,C 8,C 7,H 16) 179.42 -0.000154 0.35 179.77
73. D(C 10,C 8,C 7,C 6) -0.32 -0.000112 0.26 -0.05
74. D(O 9,C 8,C 7,H 16) 0.70 0.000194 -0.44 0.25
75. D(O 9,C 8,C 7,C 6) -179.04 0.000237 -0.53 -179.56
76. D(H 17,O 9,C 8,C 10) 171.06 -0.001357 6.27 177.33
77. D(H 17,O 9,C 8,C 7) -10.20 -0.001704 7.05 -3.15
78. D(H 18,C 10,C 8,C 7) 179.81 0.000021 -0.07 179.74
79. D(C 11,C 10,C 8,O 9) 178.65 -0.000350 0.73 179.38
80. D(C 11,C 10,C 8,C 7) -0.13 -0.000000 -0.02 -0.15
81. D(H 18,C 10,C 8,O 9) -1.41 -0.000329 0.69 -0.72
82. D(H 19,C 11,C 10,H 18) -0.03 -0.000047 0.11 0.07
83. D(C 5,C 11,C 10,H 18) -179.53 0.000075 -0.17 -179.69
84. D(C 5,C 11,C 10,C 8) 0.41 0.000097 -0.21 0.20
85. D(H 19,C 11,C 5,C 6) -179.72 0.000041 -0.09 -179.81
86. D(H 19,C 11,C 5,C 4) 0.20 0.000029 -0.07 0.13
87. D(H 19,C 11,C 10,C 8) 179.91 -0.000025 0.06 179.97
88. D(C 10,C 11,C 5,C 6) -0.23 -0.000086 0.20 -0.04
89. D(C 10,C 11,C 5,C 4) 179.68 -0.000098 0.22 179.90
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.423 %)
Internal coordinates : 0.000 s ( 0.487 %)
B/P matrices and projection : 0.006 s (71.176 %)
Hessian update/contruction : 0.001 s ( 7.545 %)
Making the step : 0.001 s (11.389 %)
Converting the step to Cartesian: 0.000 s ( 2.152 %)
Storing new data : 0.000 s ( 0.807 %)
Checking convergence : 0.000 s ( 0.756 %)
Final printing : 0.000 s ( 5.227 %)
Total time : 0.008 s
Time for energy+gradient : 6.148 s
Time for complete geometry iter : 6.830 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.030235 -0.710602 -0.645640
C -3.722458 0.347770 0.166139
O -4.586056 1.068944 0.643080
C -2.272186 0.560072 0.326965
C -1.314793 -0.251924 -0.195221
C 0.130613 -0.117453 -0.070168
C 0.968339 -1.077125 -0.686431
C 2.360576 -0.996479 -0.601299
C 2.960956 0.058062 0.116153
O 4.306808 0.198439 0.229690
C 2.142713 1.025526 0.742229
C 0.757295 0.936147 0.646210
H -5.009788 -0.692428 -0.706460
H -2.028107 1.447230 0.930766
H -1.663032 -1.117893 -0.783040
H 0.507139 -1.904242 -1.247822
H 2.992815 -1.752465 -1.095329
H 4.732884 -0.560455 -0.212996
H 2.626281 1.839381 1.301615
H 0.140237 1.699495 1.141558
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.616041 -1.342843 -1.220082
1 C 6.0000 0 12.011 -7.034426 0.657191 0.313957
2 O 8.0000 0 15.999 -8.666390 2.020011 1.215244
3 C 6.0000 0 12.011 -4.293809 1.058383 0.617875
4 C 6.0000 0 12.011 -2.484599 -0.476067 -0.368915
5 C 6.0000 0 12.011 0.246822 -0.221955 -0.132598
6 C 6.0000 0 12.011 1.829895 -2.035471 -1.297167
7 C 6.0000 0 12.011 4.460842 -1.883073 -1.136290
8 C 6.0000 0 12.011 5.595395 0.109721 0.219497
9 O 8.0000 0 15.999 8.138687 0.374995 0.434052
10 C 6.0000 0 12.011 4.049141 1.937963 1.402609
11 C 6.0000 0 12.011 1.431081 1.769062 1.221159
12 H 1.0000 0 1.008 -9.467127 -1.308499 -1.335015
13 H 1.0000 0 1.008 -3.832566 2.734868 1.758893
14 H 1.0000 0 1.008 -3.142676 -2.112512 -1.479731
15 H 1.0000 0 1.008 0.958355 -3.598497 -2.358041
16 H 1.0000 0 1.008 5.655601 -3.311679 -2.069872
17 H 1.0000 0 1.008 8.943855 -1.059106 -0.402505
18 H 1.0000 0 1.008 4.962953 3.475925 2.459695
19 H 1.0000 0 1.008 0.265010 3.211581 2.157232
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.368891231608 0.00000000 0.00000000
O 2 1 0 1.222033302401 121.92647444 0.00000000
C 2 1 3 1.474525655041 113.39943467 183.40971823
C 4 2 1 1.359638811972 124.38100316 355.85053126
C 5 4 2 1.457024292272 127.62249959 180.64891221
C 6 5 4 1.415109756022 119.16332243 179.69373689
C 7 6 5 1.397166971722 121.61566257 179.88459594
C 8 7 6 1.409698371200 119.90602832 0.21862223
O 9 8 7 1.357907895553 122.81969279 180.43526745
C 9 8 7 1.413321759464 119.40324039 359.94750590
C 11 9 8 1.391614474296 120.12192510 359.84605890
H 1 2 3 0.981606863800 104.28794671 0.23312110
H 4 2 1 1.100544759505 113.20585286 176.55241008
H 5 4 2 1.103042990904 116.82201751 0.55180584
H 7 6 5 1.100902970098 118.91940142 0.04687329
H 8 7 6 1.102409476246 120.30445009 180.39821275
H 10 9 8 0.976438532958 108.31440946 356.84914770
H 11 9 8 1.099595578843 118.51565527 179.74301746
H 12 11 9 1.099468152838 118.88519442 179.96954266
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.586829534865 0.00000000 0.00000000
O 2 1 0 2.309308268069 121.92647444 0.00000000
C 2 1 3 2.786449665468 113.39943467 183.40971823
C 4 2 1 2.569344995678 124.38100316 355.85053126
C 5 4 2 2.753376882864 127.62249959 180.64891221
C 6 5 4 2.674169888322 119.16332243 179.69373689
C 7 6 5 2.640262939915 121.61566257 179.88459594
C 8 7 6 2.663943853003 119.90602832 0.21862223
O 9 8 7 2.566074037684 122.81969279 180.43526745
C 9 8 7 2.670791064499 119.40324039 359.94750590
C 11 9 8 2.629770240420 120.12192510 359.84605890
H 1 2 3 1.854968143759 104.28794671 0.23312110
H 4 2 1 2.079728193587 113.20585286 176.55241008
H 5 4 2 2.084449166749 116.82201751 0.55180584
H 7 6 5 2.080405113507 118.91940142 0.04687329
H 8 7 6 2.083251997544 120.30445009 180.39821275
H 10 9 8 1.845201413899 108.31440946 356.84914770
H 11 9 8 2.077934502084 118.51565527 179.74301746
H 12 11 9 2.077693701831 118.88519442 179.96954266
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3817
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9838
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1391 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.60
MB left = 4087.40
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.158773209164 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.819e-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 ... 98106
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4905
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: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3665842805411330 0.00e+00 9.19e-04 1.22e-02 2.45e-02 0.700 0.2
2 -572.3677523337834145 -1.17e-03 8.21e-04 1.08e-02 1.79e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3686320667876544 -8.80e-04 6.16e-04 7.83e-03 1.24e-02 0.700 0.1
4 -572.3692490973575104 -6.17e-04 1.50e-03 1.86e-02 8.66e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3706874220282543 -1.44e-03 8.09e-05 9.02e-04 6.26e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3706875136859935 -9.17e-08 1.86e-04 2.24e-03 2.71e-04 0.2
7 -572.3706722279990800 1.53e-05 1.43e-04 1.85e-03 8.57e-04 0.1
8 -572.3706895664846570 -1.73e-05 3.42e-05 3.03e-04 5.12e-05 0.1
9 -572.3706892247174665 3.42e-07 2.33e-05 2.39e-04 1.11e-04 0.1
10 -572.3706896445449956 -4.20e-07 1.22e-05 1.32e-04 1.84e-05 0.1
11 -572.3706896076115527 3.69e-08 8.04e-06 8.01e-05 3.51e-05 0.1
12 -572.3706896555116828 -4.79e-08 3.41e-06 2.46e-05 4.36e-06 0.1
13 -572.3706896557692971 -2.58e-10 2.25e-06 1.63e-05 9.48e-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 : -572.37068965552896 Eh -15574.99828 eV
Components:
Nuclear Repulsion : 613.15877320916445 Eh 16684.89846 eV
Electronic Energy : -1185.52946286469341 Eh -32259.89675 eV
One Electron Energy: -1994.95446088297012 Eh -54285.47070 eV
Two Electron Energy: 809.42499801827682 Eh 22025.57395 eV
Virial components:
Potential Energy : -1139.43497852834798 Eh -31005.60206 eV
Kinetic Energy : 567.06428887281891 Eh 15430.60378 eV
Virial Ratio : 2.00935767052667
DFT components:
N(Alpha) : 43.000007158876 electrons
N(Beta) : 43.000007158876 electrons
N(Total) : 86.000014317752 electrons
E(X) : -73.858938881116 Eh
E(C) : -2.892958104266 Eh
E(XC) : -76.751896985382 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.5761e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6313e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2454e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.2605e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.4840e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6717e-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: 12.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021064727
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391754382366
------------------------- --------------------
************************************************************
* 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 : -0.000221516 -0.000127444 -0.000100930
2 C : -0.000280792 0.000024925 0.000011554
3 O : -0.000223767 0.000117115 0.000078345
4 C : -0.000290760 0.000100074 0.000062065
5 C : -0.000180229 -0.000087307 -0.000061214
6 C : -0.000012570 -0.000047120 -0.000031270
7 C : 0.000033752 -0.000288399 -0.000190575
8 C : 0.000232427 -0.000213963 -0.000136969
9 C : 0.000288368 0.000016612 0.000017999
10 O : 0.000389690 0.000014527 0.000018737
11 C : 0.000210147 0.000238930 0.000164410
12 C : 0.000044692 0.000242324 0.000162247
13 H : -0.000054286 -0.000007321 -0.000008011
14 H : -0.000077668 0.000069269 0.000045346
15 H : -0.000063329 -0.000058956 -0.000041054
16 H : 0.000000304 -0.000116128 -0.000077055
17 H : 0.000064456 -0.000088302 -0.000057718
18 H : 0.000077411 0.000005934 0.000005847
19 H : 0.000055472 0.000091418 0.000062485
20 H : 0.000008198 0.000113811 0.000075760
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 ... 0.0010776472
RMS gradient ... 0.0001391236
MAX gradient ... 0.0003896903
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.001297377 -0.000082917 -0.002052182
2 C : -0.002238637 -0.002714543 0.007678966
3 O : 0.000094541 0.001100135 -0.002165446
4 C : 0.001402948 -0.000056248 -0.003418028
5 C : 0.000705812 0.000847366 0.000557780
6 C : -0.000290359 -0.000640324 -0.000165304
7 C : 0.000047148 -0.000185371 0.000076930
8 C : -0.000109073 -0.000099900 -0.000369693
9 C : -0.000679897 -0.000314514 0.000637863
10 O : 0.001175169 0.001329121 -0.000331320
11 C : -0.000527418 -0.000313346 -0.000166378
12 C : 0.000050326 0.000723119 0.000121877
13 H : -0.000748030 0.000819047 -0.000531164
14 H : -0.000081732 0.000259744 -0.000209058
15 H : 0.000085952 0.000175327 0.000060145
16 H : -0.000088762 0.000227587 0.000178556
17 H : 0.000017025 0.000199247 0.000013318
18 H : -0.000310143 -0.000919504 0.000053478
19 H : 0.000030034 -0.000086689 0.000156054
20 H : 0.000167720 -0.000267337 -0.000126393
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000142681 0.0000815169 -0.0000127224
Norm of the Cartesian gradient ... 0.0103502402
RMS gradient ... 0.0013362103
MAX gradient ... 0.0076789656
-------
TIMINGS
-------
Total SCF gradient time .... 0.853 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.4%)
RI-J Coulomb gradient .... 0.219 sec ( 25.7%)
XC gradient .... 0.556 sec ( 65.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391754382 Eh
Current gradient norm .... 0.010350240 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 .... 0.990798037
Lowest eigenvalues of augmented Hessian:
-0.000622216 0.009677400 0.016244698 0.016689817 0.024170189
Length of the computed step .... 0.136605666
The final length of the internal step .... 0.136605666
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0144801717
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0258719503 RMS(Int)= 1.1499906576
Iter 5: RMS(Cart)= 0.0000000099 RMS(Int)= 0.0000000064
done
Storing new coordinates .... done
The predicted energy change is .... -0.000316913
Previously predicted energy change .... -0.000448934
Actually observed energy change .... -0.000222715
Ratio of predicted to observed change .... 0.496096302
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002227146 0.0000050000 NO
RMS gradient 0.0006507320 0.0001000000 NO
MAX gradient 0.0027277014 0.0003000000 NO
RMS step 0.0144801717 0.0020000000 NO
MAX step 0.0623598076 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0025 Max(Angles) 0.50
Max(Dihed) 3.57 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 0.000841 -0.0006 1.3683
2. B(O 2,C 1) 1.2220 -0.000263 0.0014 1.2235
3. B(C 3,C 1) 1.4745 0.001376 -0.0025 1.4720
4. B(C 4,C 3) 1.3596 -0.000480 -0.0016 1.3580
5. B(C 5,C 4) 1.4570 -0.000539 0.0008 1.4578
6. B(C 6,C 5) 1.4151 -0.000263 -0.0005 1.4146
7. B(C 7,C 6) 1.3972 -0.000145 -0.0005 1.3966
8. B(C 8,C 7) 1.4097 0.000096 -0.0015 1.4082
9. B(O 9,C 8) 1.3579 0.000877 -0.0001 1.3578
10. B(C 10,C 8) 1.4133 0.000014 -0.0011 1.4122
11. B(C 11,C 10) 1.3916 -0.000271 0.0001 1.3917
12. B(C 11,C 5) 1.4199 0.000152 -0.0015 1.4183
13. B(H 12,O 0) 0.9816 0.000794 -0.0001 0.9815
14. B(H 13,C 3) 1.1005 0.000076 -0.0006 1.1000
15. B(H 14,C 4) 1.1030 -0.000197 -0.0004 1.1026
16. B(H 15,C 6) 1.1009 -0.000225 -0.0002 1.1007
17. B(H 16,C 7) 1.1024 -0.000133 -0.0002 1.1022
18. B(H 17,O 9) 0.9764 0.000555 0.0001 0.9765
19. B(H 18,C 10) 1.0996 0.000029 0.0000 1.0996
20. B(H 19,C 11) 1.0995 -0.000336 -0.0007 1.0987
21. A(C 1,O 0,H 12) 104.29 -0.000661 0.33 104.62
22. A(O 2,C 1,C 3) 124.58 0.000669 -0.21 124.37
23. A(O 0,C 1,O 2) 121.93 0.000201 -0.31 121.62
24. A(O 0,C 1,C 3) 113.40 -0.001090 0.50 113.90
25. A(C 4,C 3,H 13) 122.41 -0.000460 0.06 122.47
26. A(C 1,C 3,H 13) 113.21 -0.000680 0.22 113.43
27. A(C 1,C 3,C 4) 124.38 0.001138 -0.28 124.10
28. A(C 5,C 4,H 14) 115.56 -0.000240 0.10 115.66
29. A(C 3,C 4,H 14) 116.82 -0.000189 0.05 116.87
30. A(C 3,C 4,C 5) 127.62 0.000429 -0.15 127.47
31. A(C 6,C 5,C 11) 117.49 0.000136 -0.07 117.42
32. A(C 4,C 5,C 11) 123.34 0.000025 -0.01 123.34
33. A(C 4,C 5,C 6) 119.16 -0.000160 0.08 119.24
34. A(C 5,C 6,C 7) 121.62 -0.000005 0.03 121.64
35. A(C 7,C 6,H 15) 119.46 0.000211 -0.06 119.41
36. A(C 5,C 6,H 15) 118.92 -0.000207 0.03 118.95
37. A(C 8,C 7,H 16) 119.79 -0.000107 0.01 119.80
38. A(C 6,C 7,H 16) 120.30 0.000126 -0.04 120.27
39. A(C 6,C 7,C 8) 119.91 -0.000019 0.03 119.93
40. A(O 9,C 8,C 10) 117.78 0.000487 -0.09 117.68
41. A(C 7,C 8,C 10) 119.40 -0.000066 -0.02 119.39
42. A(C 7,C 8,O 9) 122.82 -0.000422 0.11 122.93
43. A(C 8,O 9,H 17) 108.31 -0.001112 0.44 108.75
44. A(C 8,C 10,C 11) 120.12 0.000118 -0.01 120.11
45. A(C 11,C 10,H 18) 121.36 -0.000035 0.02 121.38
46. A(C 8,C 10,H 18) 118.52 -0.000084 -0.01 118.51
47. A(C 5,C 11,C 10) 121.46 -0.000164 0.05 121.51
48. A(C 10,C 11,H 19) 118.89 0.000108 -0.00 118.88
49. A(C 5,C 11,H 19) 119.66 0.000056 -0.05 119.61
50. D(C 3,C 1,O 0,H 12) -176.36 0.002728 -3.09 -179.45
51. D(O 2,C 1,O 0,H 12) 0.23 -0.001165 1.34 1.57
52. D(H 13,C 3,C 1,O 2) 0.07 0.001793 -1.16 -1.09
53. D(C 4,C 3,C 1,O 0) -4.15 -0.002358 3.43 -0.72
54. D(C 4,C 3,C 1,O 2) 179.37 0.001675 -1.07 178.30
55. D(H 13,C 3,C 1,O 0) 176.55 -0.002241 3.34 179.89
56. D(C 5,C 4,C 3,C 1) -179.35 0.000268 -0.12 -179.47
57. D(H 14,C 4,C 3,H 13) 179.79 0.000012 0.14 179.92
58. D(H 14,C 4,C 3,C 1) 0.55 0.000140 0.05 0.60
59. D(C 5,C 4,C 3,H 13) -0.12 0.000140 -0.03 -0.15
60. D(C 11,C 5,C 4,H 14) 179.85 0.000030 -0.01 179.84
61. D(C 6,C 5,C 4,H 14) -0.21 0.000030 0.01 -0.20
62. D(C 6,C 5,C 4,C 3) 179.69 -0.000097 0.18 179.88
63. D(C 11,C 5,C 4,C 3) -0.25 -0.000097 0.16 -0.08
64. D(C 7,C 6,C 5,C 4) 179.88 -0.000052 0.09 179.97
65. D(H 15,C 6,C 5,C 11) 179.99 0.000016 -0.10 179.89
66. D(H 15,C 6,C 5,C 4) 0.05 0.000016 -0.12 -0.07
67. D(C 7,C 6,C 5,C 11) -0.17 -0.000052 0.11 -0.07
68. D(H 16,C 7,C 6,H 15) 0.24 0.000056 -0.13 0.10
69. D(H 16,C 7,C 6,C 5) -179.60 0.000126 -0.34 -179.94
70. D(C 8,C 7,C 6,H 15) -179.94 0.000019 -0.05 -179.99
71. D(C 8,C 7,C 6,C 5) 0.22 0.000088 -0.26 -0.04
72. D(C 10,C 8,C 7,H 16) 179.77 -0.000082 0.26 180.03
73. D(C 10,C 8,C 7,C 6) -0.05 -0.000045 0.18 0.12
74. D(O 9,C 8,C 7,H 16) 0.26 0.000084 -0.30 -0.04
75. D(O 9,C 8,C 7,C 6) -179.56 0.000120 -0.38 -179.94
76. D(H 17,O 9,C 8,C 10) 177.33 -0.000376 3.02 180.35
77. D(H 17,O 9,C 8,C 7) -3.15 -0.000541 3.57 0.42
78. D(H 18,C 10,C 8,C 7) 179.74 -0.000039 0.05 179.79
79. D(C 11,C 10,C 8,O 9) 179.38 -0.000194 0.57 179.95
80. D(C 11,C 10,C 8,C 7) -0.15 -0.000033 0.04 -0.11
81. D(H 18,C 10,C 8,O 9) -0.72 -0.000201 0.58 -0.15
82. D(H 19,C 11,C 10,H 18) 0.08 0.000008 0.02 0.10
83. D(C 5,C 11,C 10,H 18) -179.69 0.000076 -0.20 -179.89
84. D(C 5,C 11,C 10,C 8) 0.20 0.000069 -0.19 0.01
85. D(H 19,C 11,C 5,C 6) -179.81 0.000041 -0.11 -179.91
86. D(H 19,C 11,C 5,C 4) 0.13 0.000041 -0.09 0.05
87. D(H 19,C 11,C 10,C 8) 179.97 0.000001 0.02 179.99
88. D(C 10,C 11,C 5,C 6) -0.04 -0.000027 0.12 0.08
89. D(C 10,C 11,C 5,C 4) 179.90 -0.000028 0.14 180.04
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.862 %)
Internal coordinates : 0.000 s ( 0.862 %)
B/P matrices and projection : 0.001 s (35.431 %)
Hessian update/contruction : 0.000 s (13.017 %)
Making the step : 0.001 s (29.440 %)
Converting the step to Cartesian: 0.000 s ( 3.060 %)
Storing new data : 0.000 s ( 0.948 %)
Checking convergence : 0.000 s ( 1.250 %)
Final printing : 0.000 s (15.129 %)
Total time : 0.002 s
Time for energy+gradient : 5.776 s
Time for complete geometry iter : 6.349 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.034294 -0.729091 -0.618303
C -3.716530 0.365897 0.138239
O -4.580432 1.079444 0.629588
C -2.269424 0.572752 0.311070
C -1.316264 -0.242454 -0.209642
C 0.129800 -0.114200 -0.076521
C 0.968244 -1.071744 -0.693967
C 2.359645 -0.996907 -0.599250
C 2.959271 0.051778 0.124432
O 4.304275 0.183945 0.254826
C 2.141353 1.017842 0.750556
C 0.756085 0.931525 0.648686
H -5.015184 -0.730582 -0.652066
H -2.023426 1.455826 0.919012
H -1.666566 -1.102536 -0.804038
H 0.508665 -1.895177 -1.261698
H 2.991521 -1.754921 -1.090234
H 4.739603 -0.543877 -0.229329
H 2.624612 1.828522 1.314827
H 0.139047 1.693958 1.143809
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.623710 -1.377782 -1.168424
1 C 6.0000 0 12.011 -7.023224 0.691445 0.261234
2 O 8.0000 0 15.999 -8.655762 2.039853 1.189750
3 C 6.0000 0 12.011 -4.288589 1.082344 0.587838
4 C 6.0000 0 12.011 -2.487378 -0.458172 -0.396166
5 C 6.0000 0 12.011 0.245286 -0.215807 -0.144605
6 C 6.0000 0 12.011 1.829716 -2.025302 -1.311408
7 C 6.0000 0 12.011 4.459084 -1.883881 -1.132418
8 C 6.0000 0 12.011 5.592212 0.097846 0.235143
9 O 8.0000 0 15.999 8.133902 0.347605 0.481552
10 C 6.0000 0 12.011 4.046571 1.923442 1.418345
11 C 6.0000 0 12.011 1.428793 1.760326 1.225839
12 H 1.0000 0 1.008 -9.477324 -1.380599 -1.232226
13 H 1.0000 0 1.008 -3.823721 2.751113 1.736681
14 H 1.0000 0 1.008 -3.149354 -2.083491 -1.519411
15 H 1.0000 0 1.008 0.961237 -3.581366 -2.384264
16 H 1.0000 0 1.008 5.653155 -3.316321 -2.060243
17 H 1.0000 0 1.008 8.956551 -1.027779 -0.433369
18 H 1.0000 0 1.008 4.959798 3.455406 2.484663
19 H 1.0000 0 1.008 0.262760 3.201117 2.161486
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.368330422071 0.00000000 0.00000000
O 2 1 0 1.223478483054 121.65298698 0.00000000
C 2 1 3 1.471997808538 113.93321790 179.02657681
C 4 2 1 1.358019059220 124.09934557 359.29093390
C 5 4 2 1.457830417756 127.47286424 180.52458223
C 6 5 4 1.414608717462 119.24288780 179.87689586
C 7 6 5 1.396627980040 121.64225670 179.97296951
C 8 7 6 1.408192580033 119.93223990 359.96345295
O 9 8 7 1.357758072351 122.93293407 180.05662512
C 9 8 7 1.412196638290 119.38456234 0.12453923
C 11 9 8 1.391688488373 120.10763881 359.89038144
H 1 2 3 0.981472195928 104.61511776 1.55023322
H 4 2 1 1.099967320055 113.42630978 179.90798422
H 5 4 2 1.102614257904 116.86980909 0.59802370
H 7 6 5 1.100715414564 118.94937745 359.92920254
H 8 7 6 1.102233096154 120.26920355 180.05904669
H 10 9 8 0.976545425188 108.74963278 0.42054699
H 11 9 8 1.099610571850 118.51018743 179.79106208
H 12 11 9 1.098721038300 118.88024882 179.99610299
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.585769758428 0.00000000 0.00000000
O 2 1 0 2.312039263717 121.65298698 0.00000000
C 2 1 3 2.781672727870 113.93321790 179.02657681
C 4 2 1 2.566284106572 124.09934557 359.29093390
C 5 4 2 2.754900239259 127.47286424 180.52458223
C 6 5 4 2.673223062661 119.24288780 179.87689586
C 7 6 5 2.639244393246 121.64225670 179.97296951
C 8 7 6 2.661098320082 119.93223990 359.96345295
O 9 8 7 2.565790912864 122.93293407 180.05662512
C 9 8 7 2.668664893611 119.38456234 0.12453923
C 11 9 8 2.629910106756 120.10763881 359.89038144
H 1 2 3 1.854713658363 104.61511776 1.55023322
H 4 2 1 2.078636991168 113.42630978 179.90798422
H 5 4 2 2.083638978796 116.86980909 0.59802370
H 7 6 5 2.080050684912 118.94937745 359.92920254
H 8 7 6 2.082918687474 120.26920355 180.05904669
H 10 9 8 1.845403410939 108.74963278 0.42054699
H 11 9 8 2.077962834761 118.51018743 179.79106208
H 12 11 9 2.076281859964 118.88024882 179.99610299
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3817
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9839
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1391 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.406020580350 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.801e-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 ... 98120
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3688146595603712 0.00e+00 7.01e-04 5.74e-03 1.60e-02 0.700 0.2
2 -572.3694034039975804 -5.89e-04 6.35e-04 5.07e-03 1.24e-02 0.700 0.1
***Turning on AO-DIIS***
3 -572.3698539795424267 -4.51e-04 4.80e-04 3.81e-03 8.97e-03 0.700 0.1
4 -572.3701722337558522 -3.18e-04 1.16e-03 9.16e-03 6.39e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -572.3709146565687433 -7.42e-04 5.62e-05 6.28e-04 3.83e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -572.3709152147567920 -5.58e-07 1.22e-04 1.77e-03 1.75e-04 0.2
7 -572.3709099706828738 5.24e-06 8.83e-05 1.14e-03 5.40e-04 0.1
8 -572.3709162412034175 -6.27e-06 2.37e-05 1.86e-04 3.74e-05 0.1
9 -572.3709161216369239 1.20e-07 1.47e-05 1.49e-04 7.16e-05 0.1
10 -572.3709162832700486 -1.62e-07 9.44e-06 8.14e-05 1.31e-05 0.1
11 -572.3709162692226755 1.40e-08 5.34e-06 4.64e-05 2.23e-05 0.1
12 -572.3709162896997213 -2.05e-08 3.06e-06 2.70e-05 3.19e-06 0.1
13 -572.3709162910630539 -1.36e-09 1.83e-06 1.22e-05 6.61e-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 : -572.37091629125655 Eh -15575.00445 eV
Components:
Nuclear Repulsion : 613.40602058035040 Eh 16691.62641 eV
Electronic Energy : -1185.77693687160672 Eh -32266.63086 eV
One Electron Energy: -1995.45383804974858 Eh -54299.05944 eV
Two Electron Energy: 809.67690117814175 Eh 22032.42859 eV
Virial components:
Potential Energy : -1139.44939116097703 Eh -31005.99425 eV
Kinetic Energy : 567.07847486972037 Eh 15430.98980 eV
Virial Ratio : 2.00933282015818
DFT components:
N(Alpha) : 43.000008453582 electrons
N(Beta) : 43.000008453582 electrons
N(Total) : 86.000016907163 electrons
E(X) : -73.863108317843 Eh
E(C) : -2.893241686939 Eh
E(XC) : -76.756350004782 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3633e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2247e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8274e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.8347e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.6073e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3160e-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: 12.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021075001
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.391991291855
------------------------- --------------------
************************************************************
* 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 : -0.000221845 -0.000130802 -0.000096183
2 C : -0.000281136 0.000026177 0.000009597
3 O : -0.000223944 0.000118179 0.000077504
4 C : -0.000290331 0.000102943 0.000058960
5 C : -0.000180522 -0.000084518 -0.000065020
6 C : -0.000012289 -0.000046532 -0.000032510
7 C : 0.000034588 -0.000287139 -0.000192229
8 C : 0.000232159 -0.000213887 -0.000136491
9 C : 0.000288094 0.000015528 0.000019481
10 O : 0.000389773 0.000014052 0.000021284
11 C : 0.000210477 0.000236848 0.000166374
12 C : 0.000044753 0.000240503 0.000163264
13 H : -0.000054505 -0.000008091 -0.000007102
14 H : -0.000077679 0.000069805 0.000044652
15 H : -0.000063606 -0.000058319 -0.000041925
16 H : 0.000000407 -0.000115795 -0.000077813
17 H : 0.000064483 -0.000088509 -0.000057483
18 H : 0.000077390 0.000005426 0.000005958
19 H : 0.000055616 0.000090912 0.000063176
20 H : 0.000008118 0.000113219 0.000076509
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 ... 0.0010774723
RMS gradient ... 0.0001391011
MAX gradient ... 0.0003897733
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000535995 -0.001022808 0.000670291
2 C : 0.002294896 0.001390024 -0.001599909
3 O : -0.001092111 -0.000426853 0.001040024
4 C : 0.001709235 -0.001268618 -0.000668137
5 C : -0.001454050 0.001105051 0.001075230
6 C : 0.000373374 0.000231882 0.000111815
7 C : 0.000412246 0.000339713 0.000213208
8 C : -0.000222331 0.000594012 0.000587592
9 C : -0.001804184 -0.000021669 -0.000179550
10 O : 0.000623124 0.000451095 0.000416546
11 C : 0.000001658 -0.000820927 -0.000686172
12 C : -0.000421576 -0.000102852 -0.000084226
13 H : -0.000922482 -0.000029130 -0.000592275
14 H : 0.000122818 -0.000146562 -0.000086060
15 H : 0.000060857 0.000403278 0.000178112
16 H : 0.000021786 0.000307642 0.000253735
17 H : -0.000050655 0.000231084 0.000112710
18 H : 0.000427934 -0.000508152 -0.000430592
19 H : 0.000090176 -0.000050282 0.000092331
20 H : 0.000365280 -0.000655928 -0.000424674
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000283479 0.0000719662 -0.0000103954
Norm of the Cartesian gradient ... 0.0057625106
RMS gradient ... 0.0007439369
MAX gradient ... 0.0022948957
-------
TIMINGS
-------
Total SCF gradient time .... 0.848 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.3%)
RI-J Coulomb gradient .... 0.221 sec ( 26.0%)
XC gradient .... 0.550 sec ( 64.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.391991292 Eh
Current gradient norm .... 0.005762511 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999111708
Lowest eigenvalues of augmented Hessian:
-0.000079517 0.010437493 0.016244267 0.016551503 0.024169044
Length of the computed step .... 0.042177654
The final length of the internal step .... 0.042177654
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0044708224
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0052878153 RMS(Int)= 1.1517743850
done
Storing new coordinates .... done
The predicted energy change is .... -0.000039829
Previously predicted energy change .... -0.000316913
Actually observed energy change .... -0.000236909
Ratio of predicted to observed change .... 0.747552818
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002369095 0.0000050000 NO
RMS gradient 0.0005075400 0.0001000000 NO
MAX gradient 0.0024849725 0.0003000000 NO
RMS step 0.0044708224 0.0020000000 NO
MAX step 0.0249867752 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0018 Max(Angles) 0.23
Max(Dihed) 1.43 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) 1.3683 0.001138 -0.0008 1.3675
2. B(O 2,C 1) 1.2235 0.000940 -0.0008 1.2227
3. B(C 3,C 1) 1.4720 0.000321 0.0001 1.4721
4. B(C 4,C 3) 1.3580 -0.002485 0.0018 1.3598
5. B(C 5,C 4) 1.4578 -0.000183 0.0000 1.4579
6. B(C 6,C 5) 1.4146 -0.000739 0.0007 1.4153
7. B(C 7,C 6) 1.3966 -0.000653 0.0006 1.3972
8. B(C 8,C 7) 1.4082 -0.001172 0.0012 1.4093
9. B(O 9,C 8) 1.3578 0.001034 -0.0009 1.3569
10. B(C 10,C 8) 1.4122 -0.000986 0.0009 1.4131
11. B(C 11,C 10) 1.3917 -0.000291 0.0003 1.3920
12. B(C 11,C 5) 1.4183 -0.001068 0.0010 1.4193
13. B(H 12,O 0) 0.9815 0.000942 -0.0009 0.9806
14. B(H 13,C 3) 1.1000 -0.000138 0.0002 1.1002
15. B(H 14,C 4) 1.1026 -0.000430 0.0005 1.1031
16. B(H 15,C 6) 1.1007 -0.000370 0.0005 1.1012
17. B(H 16,C 7) 1.1022 -0.000238 0.0003 1.1025
18. B(H 17,O 9) 0.9765 0.000782 -0.0007 0.9758
19. B(H 18,C 10) 1.0996 0.000050 -0.0001 1.0995
20. B(H 19,C 11) 1.0987 -0.000852 0.0011 1.0998
21. A(C 1,O 0,H 12) 104.62 0.000628 -0.08 104.54
22. A(O 2,C 1,C 3) 124.41 0.000066 0.01 124.42
23. A(O 0,C 1,O 2) 121.65 -0.001302 0.22 121.87
24. A(O 0,C 1,C 3) 113.93 0.001219 -0.23 113.70
25. A(C 4,C 3,H 13) 122.47 -0.000325 0.02 122.49
26. A(C 1,C 3,H 13) 113.43 0.000004 -0.01 113.42
27. A(C 1,C 3,C 4) 124.10 0.000319 -0.01 124.09
28. A(C 5,C 4,H 14) 115.66 0.000121 -0.02 115.63
29. A(C 3,C 4,H 14) 116.87 -0.000050 -0.00 116.87
30. A(C 3,C 4,C 5) 127.47 -0.000071 0.02 127.50
31. A(C 6,C 5,C 11) 117.42 -0.000214 0.03 117.46
32. A(C 4,C 5,C 11) 123.34 0.000029 0.00 123.34
33. A(C 4,C 5,C 6) 119.24 0.000185 -0.04 119.21
34. A(C 5,C 6,C 7) 121.64 0.000124 -0.02 121.62
35. A(C 7,C 6,H 15) 119.41 0.000089 -0.01 119.39
36. A(C 5,C 6,H 15) 118.95 -0.000213 0.03 118.98
37. A(C 8,C 7,H 16) 119.80 -0.000169 0.01 119.80
38. A(C 6,C 7,H 16) 120.27 0.000048 0.01 120.28
39. A(C 6,C 7,C 8) 119.93 0.000121 -0.01 119.92
40. A(O 9,C 8,C 10) 117.68 0.000245 -0.01 117.67
41. A(C 7,C 8,C 10) 119.38 -0.000150 0.02 119.40
42. A(C 7,C 8,O 9) 122.93 -0.000095 -0.01 122.92
43. A(C 8,O 9,H 17) 108.75 0.000159 -0.06 108.69
44. A(C 8,C 10,C 11) 120.11 0.000113 -0.01 120.10
45. A(C 11,C 10,H 18) 121.38 0.000025 -0.02 121.36
46. A(C 8,C 10,H 18) 118.51 -0.000138 0.04 118.55
47. A(C 5,C 11,C 10) 121.51 0.000007 -0.01 121.50
48. A(C 10,C 11,H 19) 118.88 0.000138 -0.03 118.85
49. A(C 5,C 11,H 19) 119.61 -0.000146 0.04 119.65
50. D(C 3,C 1,O 0,H 12) -179.42 -0.000097 -0.64 -180.07
51. D(O 2,C 1,O 0,H 12) 1.55 0.000901 -1.43 0.12
52. D(H 13,C 3,C 1,O 2) -1.10 -0.000556 0.47 -0.63
53. D(C 4,C 3,C 1,O 0) -0.71 0.000376 -0.13 -0.84
54. D(C 4,C 3,C 1,O 2) 178.29 -0.000668 0.67 178.96
55. D(H 13,C 3,C 1,O 0) 179.91 0.000488 -0.33 179.58
56. D(C 5,C 4,C 3,C 1) -179.48 0.000061 -0.15 -179.62
57. D(H 14,C 4,C 3,H 13) 179.93 -0.000015 0.00 179.93
58. D(H 14,C 4,C 3,C 1) 0.60 0.000104 -0.20 0.40
59. D(C 5,C 4,C 3,H 13) -0.15 -0.000058 0.06 -0.09
60. D(C 11,C 5,C 4,H 14) 179.84 -0.000023 0.05 179.89
61. D(C 6,C 5,C 4,H 14) -0.20 -0.000037 0.06 -0.13
62. D(C 6,C 5,C 4,C 3) 179.88 0.000005 0.01 179.89
63. D(C 11,C 5,C 4,C 3) -0.08 0.000019 -0.01 -0.09
64. D(C 7,C 6,C 5,C 4) 179.97 -0.000008 0.01 179.98
65. D(H 15,C 6,C 5,C 11) 179.89 -0.000028 0.07 179.96
66. D(H 15,C 6,C 5,C 4) -0.07 -0.000015 0.05 -0.02
67. D(C 7,C 6,C 5,C 11) -0.07 -0.000021 0.03 -0.04
68. D(H 16,C 7,C 6,H 15) 0.10 0.000030 -0.04 0.06
69. D(H 16,C 7,C 6,C 5) -179.94 0.000022 -0.00 -179.94
70. D(C 8,C 7,C 6,H 15) -179.99 -0.000001 0.00 -179.99
71. D(C 8,C 7,C 6,C 5) -0.04 -0.000008 0.04 0.01
72. D(C 10,C 8,C 7,H 16) -179.97 0.000006 -0.05 -180.02
73. D(C 10,C 8,C 7,C 6) 0.12 0.000036 -0.09 0.04
74. D(O 9,C 8,C 7,H 16) -0.04 -0.000013 0.05 0.01
75. D(O 9,C 8,C 7,C 6) -179.94 0.000017 0.01 -179.93
76. D(H 17,O 9,C 8,C 10) -179.65 0.000059 -1.00 -180.64
77. D(H 17,O 9,C 8,C 7) 0.42 0.000078 -1.09 -0.67
78. D(H 18,C 10,C 8,C 7) 179.79 -0.000066 0.11 179.90
79. D(C 11,C 10,C 8,O 9) 179.95 -0.000017 -0.03 179.92
80. D(C 11,C 10,C 8,C 7) -0.11 -0.000035 0.06 -0.05
81. D(H 18,C 10,C 8,O 9) -0.14 -0.000048 0.02 -0.13
82. D(H 19,C 11,C 10,H 18) 0.10 0.000032 -0.06 0.03
83. D(C 5,C 11,C 10,H 18) -179.89 0.000038 -0.04 -179.93
84. D(C 5,C 11,C 10,C 8) 0.01 0.000006 0.01 0.02
85. D(H 19,C 11,C 5,C 6) -179.91 0.000027 -0.03 -179.94
86. D(H 19,C 11,C 5,C 4) 0.05 0.000014 -0.01 0.04
87. D(H 19,C 11,C 10,C 8) 180.00 0.000001 -0.01 179.98
88. D(C 10,C 11,C 5,C 6) 0.08 0.000021 -0.05 0.03
89. D(C 10,C 11,C 5,C 4) -179.96 0.000008 -0.04 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.906 %)
Internal coordinates : 0.000 s ( 0.949 %)
B/P matrices and projection : 0.001 s (36.152 %)
Hessian update/contruction : 0.000 s (12.209 %)
Making the step : 0.001 s (29.810 %)
Converting the step to Cartesian: 0.000 s ( 2.675 %)
Storing new data : 0.000 s ( 0.949 %)
Checking convergence : 0.000 s ( 1.467 %)
Final printing : 0.000 s (14.797 %)
Total time : 0.002 s
Time for energy+gradient : 5.864 s
Time for complete geometry iter : 6.470 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.029937 -0.726608 -0.621526
C -3.718362 0.365385 0.140409
O -4.582197 1.083886 0.622656
C -2.271347 0.571963 0.314858
C -1.316576 -0.243140 -0.207798
C 0.129592 -0.114033 -0.076187
C 0.967669 -1.071498 -0.695826
C 2.359714 -0.996250 -0.602591
C 2.959954 0.052540 0.122667
O 4.304191 0.185113 0.251482
C 2.142057 1.019044 0.750145
C 0.756463 0.932502 0.649224
H -5.010120 -0.736508 -0.648342
H -2.025988 1.455778 0.922362
H -1.666760 -1.104194 -0.801827
H 0.507775 -1.894695 -1.264533
H 2.991572 -1.753764 -1.094982
H 4.737589 -0.551359 -0.219712
H 2.625148 1.830244 1.313656
H 0.139563 1.695593 1.145862
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.615478 -1.373090 -1.174514
1 C 6.0000 0 12.011 -7.026686 0.690478 0.265335
2 O 8.0000 0 15.999 -8.659098 2.048248 1.176649
3 C 6.0000 0 12.011 -4.292224 1.080853 0.594996
4 C 6.0000 0 12.011 -2.487967 -0.459468 -0.392681
5 C 6.0000 0 12.011 0.244894 -0.215492 -0.143972
6 C 6.0000 0 12.011 1.828630 -2.024838 -1.314920
7 C 6.0000 0 12.011 4.459213 -1.882640 -1.138733
8 C 6.0000 0 12.011 5.593503 0.099286 0.231808
9 O 8.0000 0 15.999 8.133742 0.349813 0.475232
10 C 6.0000 0 12.011 4.047900 1.925713 1.417569
11 C 6.0000 0 12.011 1.429509 1.762173 1.226855
12 H 1.0000 0 1.008 -9.467755 -1.391799 -1.225189
13 H 1.0000 0 1.008 -3.828562 2.751022 1.743011
14 H 1.0000 0 1.008 -3.149720 -2.086624 -1.515233
15 H 1.0000 0 1.008 0.959556 -3.580455 -2.389621
16 H 1.0000 0 1.008 5.653253 -3.314134 -2.069217
17 H 1.0000 0 1.008 8.952745 -1.041917 -0.415195
18 H 1.0000 0 1.008 4.960810 3.458660 2.482450
19 H 1.0000 0 1.008 0.263736 3.204207 2.165366
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.367506706899 0.00000000 0.00000000
O 2 1 0 1.222708759323 121.87204143 0.00000000
C 2 1 3 1.472059239908 113.70662779 179.80695806
C 4 2 1 1.359834602141 124.09124246 359.15679090
C 5 4 2 1.457872527480 127.49596336 180.37495869
C 6 5 4 1.415296505384 119.20708055 179.88613738
C 7 6 5 1.397191188313 121.62283559 179.98403103
C 8 7 6 1.409343488872 119.91731637 0.00000000
O 9 8 7 1.356886548338 122.92166295 180.06667234
C 9 8 7 1.413086748901 119.40533327 0.03838772
C 11 9 8 1.391956475651 120.09513097 359.95107235
H 1 2 3 0.980599513068 104.53928230 0.12186172
H 4 2 1 1.100177976098 113.41548993 179.57867221
H 5 4 2 1.103138328351 116.86932248 0.39304632
H 7 6 5 1.101173909112 118.98229333 0.00000000
H 8 7 6 1.102506694201 120.27782621 180.05986819
H 10 9 8 0.975832113322 108.68788963 359.32923201
H 11 9 8 1.099530512509 118.54712179 179.90221220
H 12 11 9 1.099783759277 118.84782465 179.98346310
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.584213162339 0.00000000 0.00000000
O 2 1 0 2.310584696668 121.87204143 0.00000000
C 2 1 3 2.781788816334 113.70662779 179.80695806
C 4 2 1 2.569714985477 124.09124246 359.15679090
C 5 4 2 2.754979815106 127.49596336 180.37495869
C 6 5 4 2.674522793471 119.20708055 179.88613738
C 7 6 5 2.640308702640 121.62283559 179.98403103
C 8 7 6 2.663273222593 119.91731637 0.00000000
O 9 8 7 2.564143971160 122.92166295 180.06667234
C 9 8 7 2.670346958896 119.40533327 0.03838772
C 11 9 8 2.630416529318 120.09513097 359.95107235
H 1 2 3 1.853064526756 104.53928230 0.12186172
H 4 2 1 2.079035073397 113.41548993 179.57867221
H 5 4 2 2.084629328415 116.86932248 0.39304632
H 7 6 5 2.080917114042 118.98229333 0.00000000
H 8 7 6 2.083435712854 120.27782621 180.05986819
H 10 9 8 1.844055446864 108.68788963 359.32923201
H 11 9 8 2.077811544532 118.54712179 179.90221220
H 12 11 9 2.078290111569 118.84782465 179.98346310
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3817
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9839
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1391 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.60
MB left = 4087.40
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.327836181366 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.817e-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 ... 98117
Total number of batches ... 1543
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -572.3708427793161491 0.00e+00 1.63e-04 1.70e-03 3.67e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -572.3708778306641989 -3.51e-05 4.80e-04 5.05e-03 2.84e-03 0.2
*** Restarting incremental Fock matrix formation ***
3 -572.3709642716675035 -8.64e-05 9.91e-05 6.35e-04 2.00e-04 0.2
4 -572.3709642209524873 5.07e-08 6.97e-05 6.86e-04 3.13e-04 0.1
5 -572.3709650869481038 -8.66e-07 5.47e-05 4.33e-04 1.84e-04 0.2
6 -572.3709651687253199 -8.18e-08 3.45e-05 2.44e-04 1.31e-04 0.1
7 -572.3709656527740890 -4.84e-07 2.51e-05 2.04e-04 4.10e-05 0.1
8 -572.3709656683712410 -1.56e-08 1.38e-05 1.10e-04 3.57e-05 0.1
9 -572.3709657427251614 -7.44e-08 1.08e-05 7.42e-05 1.86e-05 0.1
10 -572.3709657351631677 7.56e-09 6.21e-06 4.41e-05 2.91e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37096574548207 Eh -15575.00580 eV
Components:
Nuclear Repulsion : 613.32783618136648 Eh 16689.49890 eV
Electronic Energy : -1185.69880192684855 Eh -32264.50470 eV
One Electron Energy: -1995.29746960824514 Eh -54294.80444 eV
Two Electron Energy: 809.59866768139659 Eh 22030.29975 eV
Virial components:
Potential Energy : -1139.44063347069232 Eh -31005.75594 eV
Kinetic Energy : 567.06966772521037 Eh 15430.75014 eV
Virial Ratio : 2.00934858329055
DFT components:
N(Alpha) : 43.000008643708 electrons
N(Beta) : 43.000008643708 electrons
N(Total) : 86.000017287415 electrons
E(X) : -73.861039011128 Eh
E(C) : -2.893130169446 Eh
E(XC) : -76.754169180574 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.5620e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4091e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.2084e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8374e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.9064e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.2681e-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: 12.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021069766
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.392035511044
------------------------- --------------------
************************************************************
* 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 : -0.000221172 -0.000130588 -0.000096671
2 C : -0.000280915 0.000026021 0.000009870
3 O : -0.000223883 0.000118584 0.000076688
4 C : -0.000290608 0.000102389 0.000059747
5 C : -0.000180691 -0.000085074 -0.000064241
6 C : -0.000012138 -0.000046617 -0.000032320
7 C : 0.000034256 -0.000287214 -0.000192723
8 C : 0.000232143 -0.000213895 -0.000137160
9 C : 0.000288198 0.000015614 0.000019289
10 O : 0.000389734 0.000013932 0.000021322
11 C : 0.000210392 0.000237200 0.000166399
12 C : 0.000044832 0.000240918 0.000163638
13 H : -0.000054795 -0.000008167 -0.000007007
14 H : -0.000077681 0.000069790 0.000044879
15 H : -0.000063634 -0.000058362 -0.000041754
16 H : 0.000000407 -0.000115620 -0.000077902
17 H : 0.000064395 -0.000088372 -0.000057695
18 H : 0.000077358 0.000005329 0.000006002
19 H : 0.000055544 0.000090923 0.000063093
20 H : 0.000008258 0.000113209 0.000076545
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 ... 0.0010777575
RMS gradient ... 0.0001391379
MAX gradient ... 0.0003897341
------------------
CARTESIAN GRADIENT
------------------
1 O : -0.000125822 -0.000278188 -0.000046969
2 C : 0.000220339 0.000554938 0.000066173
3 O : -0.000081899 -0.000166705 0.000135129
4 C : 0.000294902 -0.000462689 -0.000446855
5 C : -0.000282379 0.000321118 0.000383884
6 C : 0.000109708 0.000039454 0.000048842
7 C : 0.000174703 0.000031934 0.000019351
8 C : -0.000086418 0.000078744 0.000050290
9 C : -0.000526527 0.000065690 0.000044023
10 O : 0.000379421 0.000185822 -0.000075144
11 C : 0.000097689 -0.000280797 -0.000175315
12 C : -0.000158647 -0.000003009 -0.000017288
13 H : -0.000042696 -0.000006083 -0.000070795
14 H : 0.000019905 -0.000004375 -0.000019643
15 H : 0.000001004 0.000077645 -0.000011509
16 H : -0.000055112 0.000060739 0.000060883
17 H : 0.000031800 0.000082728 0.000038518
18 H : -0.000028317 -0.000162589 0.000041480
19 H : 0.000001467 -0.000018880 0.000042034
20 H : 0.000056881 -0.000115498 -0.000067090
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000259997 0.0000632909 -0.0000179864
Norm of the Cartesian gradient ... 0.0014498617
RMS gradient ... 0.0001871763
MAX gradient ... 0.0005549380
-------
TIMINGS
-------
Total SCF gradient time .... 0.858 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.3%)
RI-J Coulomb gradient .... 0.221 sec ( 25.8%)
XC gradient .... 0.558 sec ( 65.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.392035511 Eh
Current gradient norm .... 0.001449862 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.467
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999849711
Lowest eigenvalues of augmented Hessian:
-0.000006587 0.011807463 0.016118800 0.016248310 0.023770191
Length of the computed step .... 0.017339132
The final length of the internal step .... 0.017339132
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0018379443
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0027881172 RMS(Int)= 0.9418429843
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003295
Previously predicted energy change .... -0.000039829
Actually observed energy change .... -0.000044219
Ratio of predicted to observed change .... 1.110213522
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000442192 0.0000050000 NO
RMS gradient 0.0001100007 0.0001000000 NO
MAX gradient 0.0005666177 0.0003000000 NO
RMS step 0.0018379443 0.0020000000 YES
MAX step 0.0086536114 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.04
Max(Dihed) 0.50 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,O 0) 1.3675 0.000332 -0.0004 1.3672
2. B(O 2,C 1) 1.2227 0.000013 0.0000 1.2227
3. B(C 3,C 1) 1.4721 0.000005 -0.0001 1.4720
4. B(C 4,C 3) 1.3598 -0.000567 0.0004 1.3602
5. B(C 5,C 4) 1.4579 -0.000005 0.0000 1.4579
6. B(C 6,C 5) 1.4153 -0.000106 0.0001 1.4154
7. B(C 7,C 6) 1.3972 -0.000138 0.0001 1.3973
8. B(C 8,C 7) 1.4093 -0.000205 0.0002 1.4095
9. B(O 9,C 8) 1.3569 0.000347 -0.0004 1.3565
10. B(C 10,C 8) 1.4131 -0.000273 0.0003 1.4134
11. B(C 11,C 10) 1.3920 0.000002 -0.0000 1.3919
12. B(C 11,C 5) 1.4193 -0.000221 0.0002 1.4195
13. B(H 12,O 0) 0.9806 0.000045 -0.0000 0.9806
14. B(H 13,C 3) 1.1002 -0.000010 -0.0000 1.1002
15. B(H 14,C 4) 1.1031 -0.000055 0.0001 1.1032
16. B(H 15,C 6) 1.1012 -0.000054 0.0001 1.1012
17. B(H 16,C 7) 1.1025 -0.000056 0.0001 1.1026
18. B(H 17,O 9) 0.9758 0.000090 -0.0001 0.9757
19. B(H 18,C 10) 1.0995 0.000008 -0.0000 1.0995
20. B(H 19,C 11) 1.0998 -0.000142 0.0002 1.1000
21. A(C 1,O 0,H 12) 104.54 0.000083 -0.03 104.50
22. A(O 2,C 1,C 3) 124.42 0.000098 -0.01 124.41
23. A(O 0,C 1,O 2) 121.87 -0.000129 0.01 121.89
24. A(O 0,C 1,C 3) 113.71 0.000031 0.00 113.71
25. A(C 4,C 3,H 13) 122.49 -0.000131 0.03 122.52
26. A(C 1,C 3,H 13) 113.42 -0.000085 0.01 113.43
27. A(C 1,C 3,C 4) 124.09 0.000216 -0.04 124.05
28. A(C 5,C 4,H 14) 115.63 0.000002 -0.00 115.63
29. A(C 3,C 4,H 14) 116.87 -0.000037 0.01 116.88
30. A(C 3,C 4,C 5) 127.50 0.000035 -0.01 127.49
31. A(C 6,C 5,C 11) 117.46 -0.000024 0.00 117.46
32. A(C 4,C 5,C 11) 123.34 0.000001 -0.00 123.34
33. A(C 4,C 5,C 6) 119.21 0.000023 -0.00 119.21
34. A(C 5,C 6,C 7) 121.62 0.000010 -0.00 121.62
35. A(C 7,C 6,H 15) 119.39 0.000083 -0.02 119.38
36. A(C 5,C 6,H 15) 118.98 -0.000093 0.02 119.00
37. A(C 8,C 7,H 16) 119.80 -0.000091 0.02 119.83
38. A(C 6,C 7,H 16) 120.28 0.000071 -0.02 120.26
39. A(C 6,C 7,C 8) 119.92 0.000020 -0.00 119.91
40. A(O 9,C 8,C 10) 117.67 0.000133 -0.03 117.65
41. A(C 7,C 8,C 10) 119.41 -0.000017 0.00 119.41
42. A(C 7,C 8,O 9) 122.92 -0.000116 0.02 122.94
43. A(C 8,O 9,H 17) 108.69 -0.000133 0.03 108.71
44. A(C 8,C 10,C 11) 120.10 0.000043 -0.01 120.09
45. A(C 11,C 10,H 18) 121.36 -0.000023 0.01 121.37
46. A(C 8,C 10,H 18) 118.55 -0.000020 -0.00 118.55
47. A(C 5,C 11,C 10) 121.50 -0.000032 0.01 121.51
48. A(C 10,C 11,H 19) 118.85 0.000045 -0.00 118.84
49. A(C 5,C 11,H 19) 119.65 -0.000013 -0.00 119.65
50. D(C 3,C 1,O 0,H 12) 179.93 -0.000029 -0.02 179.90
51. D(O 2,C 1,O 0,H 12) 0.12 0.000127 -0.20 -0.08
52. D(H 13,C 3,C 1,O 2) -0.62 -0.000101 0.30 -0.32
53. D(C 4,C 3,C 1,O 0) -0.84 -0.000008 0.27 -0.57
54. D(C 4,C 3,C 1,O 2) 178.96 -0.000169 0.45 179.41
55. D(H 13,C 3,C 1,O 0) 179.58 0.000060 0.11 179.69
56. D(C 5,C 4,C 3,C 1) -179.63 0.000061 -0.12 -179.74
57. D(H 14,C 4,C 3,H 13) 179.93 0.000002 0.02 179.95
58. D(H 14,C 4,C 3,C 1) 0.39 0.000075 -0.14 0.25
59. D(C 5,C 4,C 3,H 13) -0.08 -0.000012 0.04 -0.04
60. D(C 11,C 5,C 4,H 14) 179.89 -0.000010 0.03 179.92
61. D(C 6,C 5,C 4,H 14) -0.13 -0.000012 0.04 -0.10
62. D(C 6,C 5,C 4,C 3) 179.89 0.000001 0.02 179.90
63. D(C 11,C 5,C 4,C 3) -0.09 0.000004 0.01 -0.08
64. D(C 7,C 6,C 5,C 4) 179.98 -0.000009 0.03 180.01
65. D(H 15,C 6,C 5,C 11) 179.96 -0.000012 0.03 179.98
66. D(H 15,C 6,C 5,C 4) -0.02 -0.000010 0.02 -0.00
67. D(C 7,C 6,C 5,C 11) -0.04 -0.000011 0.03 -0.01
68. D(H 16,C 7,C 6,H 15) 0.06 0.000012 -0.04 0.03
69. D(H 16,C 7,C 6,C 5) -179.94 0.000011 -0.04 -179.98
70. D(C 8,C 7,C 6,H 15) -179.99 0.000000 -0.00 -179.99
71. D(C 8,C 7,C 6,C 5) 0.01 -0.000001 -0.01 -0.00
72. D(C 10,C 8,C 7,H 16) 179.98 0.000003 0.01 179.99
73. D(C 10,C 8,C 7,C 6) 0.04 0.000015 -0.03 0.01
74. D(O 9,C 8,C 7,H 16) 0.01 -0.000005 -0.01 0.00
75. D(O 9,C 8,C 7,C 6) -179.93 0.000007 -0.04 -179.97
76. D(H 17,O 9,C 8,C 10) 179.36 -0.000113 0.48 179.84
77. D(H 17,O 9,C 8,C 7) -0.67 -0.000106 0.50 -0.17
78. D(H 18,C 10,C 8,C 7) 179.90 -0.000029 0.07 179.97
79. D(C 11,C 10,C 8,O 9) 179.92 -0.000009 0.05 179.98
80. D(C 11,C 10,C 8,C 7) -0.05 -0.000016 0.04 -0.01
81. D(H 18,C 10,C 8,O 9) -0.12 -0.000022 0.09 -0.04
82. D(H 19,C 11,C 10,H 18) 0.03 0.000013 -0.03 0.00
83. D(C 5,C 11,C 10,H 18) -179.93 0.000017 -0.05 -179.98
84. D(C 5,C 11,C 10,C 8) 0.02 0.000003 -0.02 -0.00
85. D(H 19,C 11,C 5,C 6) -179.94 0.000014 -0.04 -179.98
86. D(H 19,C 11,C 5,C 4) 0.04 0.000011 -0.03 0.01
87. D(H 19,C 11,C 10,C 8) 179.98 -0.000000 -0.00 179.98
88. D(C 10,C 11,C 5,C 6) 0.03 0.000010 -0.02 0.01
89. D(C 10,C 11,C 5,C 4) -180.00 0.000007 -0.01 -180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.794 %)
Internal coordinates : 0.000 s ( 0.927 %)
B/P matrices and projection : 0.001 s (36.055 %)
Hessian update/contruction : 0.000 s (11.209 %)
Making the step : 0.001 s (30.627 %)
Converting the step to Cartesian: 0.000 s ( 2.560 %)
Storing new data : 0.000 s ( 0.971 %)
Checking convergence : 0.000 s ( 1.368 %)
Final printing : 0.000 s (15.490 %)
Total time : 0.002 s
Time for energy+gradient : 5.572 s
Time for complete geometry iter : 6.112 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.029237 -0.728022 -0.619452
C -3.718353 0.365581 0.139821
O -4.582282 1.088155 0.615806
C -2.271584 0.571483 0.316533
C -1.316711 -0.243716 -0.206856
C 0.129488 -0.114512 -0.075614
C 0.967516 -1.071610 -0.696096
C 2.359697 -0.996537 -0.602794
C 2.960036 0.051879 0.123259
O 4.303782 0.184236 0.253130
C 2.142093 1.018556 0.751006
C 0.756515 0.931914 0.650179
H -5.009383 -0.736945 -0.647509
H -2.026522 1.455618 0.923682
H -1.666993 -1.104883 -0.800779
H 0.507792 -1.894515 -1.265505
H 2.991228 -1.754307 -1.095381
H 4.738055 -0.547462 -0.224473
H 2.625320 1.829990 1.314033
H 0.139544 1.695096 1.147008
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.614154 -1.375761 -1.170595
1 C 6.0000 0 12.011 -7.026668 0.690848 0.264224
2 O 8.0000 0 15.999 -8.659258 2.056314 1.163705
3 C 6.0000 0 12.011 -4.292671 1.079946 0.598161
4 C 6.0000 0 12.011 -2.488224 -0.460557 -0.390901
5 C 6.0000 0 12.011 0.244697 -0.216397 -0.142890
6 C 6.0000 0 12.011 1.828341 -2.025050 -1.315432
7 C 6.0000 0 12.011 4.459182 -1.883182 -1.139116
8 C 6.0000 0 12.011 5.593658 0.098037 0.232926
9 O 8.0000 0 15.999 8.132970 0.348155 0.478347
10 C 6.0000 0 12.011 4.047969 1.924792 1.419195
11 C 6.0000 0 12.011 1.429606 1.761062 1.228661
12 H 1.0000 0 1.008 -9.466363 -1.392624 -1.223615
13 H 1.0000 0 1.008 -3.829572 2.750719 1.745507
14 H 1.0000 0 1.008 -3.150160 -2.087926 -1.513254
15 H 1.0000 0 1.008 0.959587 -3.580114 -2.391458
16 H 1.0000 0 1.008 5.652602 -3.315160 -2.069970
17 H 1.0000 0 1.008 8.953626 -1.034554 -0.424192
18 H 1.0000 0 1.008 4.961135 3.458180 2.483163
19 H 1.0000 0 1.008 0.263700 3.203268 2.167531
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.367154683971 0.00000000 0.00000000
O 2 1 0 1.222721509185 121.88650567 0.00000000
C 2 1 3 1.471992776375 113.70707832 179.98567323
C 4 2 1 1.360244984826 124.05125004 359.42456780
C 5 4 2 1.457878963282 127.48910869 180.25294291
C 6 5 4 1.415388885727 119.20574409 179.90145507
C 7 6 5 1.397322281975 121.62130098 180.00961651
C 8 7 6 1.409516309365 119.91462470 0.00000000
O 9 8 7 1.356480026759 122.94362917 180.02558976
C 9 8 7 1.413351010649 119.40870649 0.00000000
C 11 9 8 1.391941054251 120.08834170 0.00000000
H 1 2 3 0.980588970633 104.50483256 359.91932966
H 4 2 1 1.100173005583 113.42787666 179.69411571
H 5 4 2 1.103199913140 116.87720100 0.25022160
H 7 6 5 1.101246632935 118.99902288 0.00000000
H 8 7 6 1.102582641742 120.25908036 180.01741521
H 10 9 8 0.975745211891 108.71476927 359.82528623
H 11 9 8 1.099514901574 118.54515471 179.97417740
H 12 11 9 1.099972333233 118.84411141 179.98277091
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.583547935413 0.00000000 0.00000000
O 2 1 0 2.310608790414 121.88650567 0.00000000
C 2 1 3 2.781663218458 113.70707832 179.98567323
C 4 2 1 2.570490496361 124.05125004 359.42456780
C 5 4 2 2.754991977008 127.48910869 180.25294291
C 6 5 4 2.674697367021 119.20574409 179.90145507
C 7 6 5 2.640556433759 121.62130098 180.00961651
C 8 7 6 2.663599805996 119.91462470 0.00000000
O 9 8 7 2.563375756708 122.94362917 180.02558976
C 9 8 7 2.670846341227 119.40870649 0.00000000
C 11 9 8 2.630387387096 120.08834170 0.00000000
H 1 2 3 1.853044604441 104.50483256 359.91932966
H 4 2 1 2.079025680485 113.42787666 179.69411571
H 5 4 2 2.084745706801 116.87720100 0.25022160
H 7 6 5 2.081054542151 118.99902288 0.00000000
H 8 7 6 2.083579232908 120.25908036 180.01741521
H 10 9 8 1.843891226960 108.71476927 359.82528623
H 11 9 8 2.077782044140 118.54515471 179.97417740
H 12 11 9 2.078646464701 118.84411141 179.98277091
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3817
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9839
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1391 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.60
MB left = 4087.40
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.326694172635 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.820e-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 ... 98115
Total number of batches ... 1543
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -572.3709299792109277 0.00e+00 2.54e-04 2.99e-03 2.10e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -572.3709678351204957 -3.79e-05 9.32e-05 7.97e-04 2.05e-04 0.2
3 -572.3709703769960697 -2.54e-06 5.56e-05 4.86e-04 1.05e-04 0.1
4 -572.3709694389816605 9.38e-07 4.26e-05 4.13e-04 2.27e-04 0.1
5 -572.3709706239679917 -1.18e-06 1.85e-05 2.01e-04 3.06e-05 0.1
6 -572.3709705480158618 7.60e-08 1.30e-05 1.28e-04 8.55e-05 0.1
7 -572.3709706443556797 -9.63e-08 8.24e-06 6.58e-05 1.49e-05 0.1
8 -572.3709706219227655 2.24e-08 5.72e-06 4.20e-05 3.18e-05 0.1
9 -572.3709706506480188 -2.87e-08 2.00e-06 1.89e-05 4.16e-06 0.1
10 -572.3709706458504343 4.80e-09 1.31e-06 1.28e-05 6.97e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37097064929037 Eh -15575.00593 eV
Components:
Nuclear Repulsion : 613.32669417263526 Eh 16689.46782 eV
Electronic Energy : -1185.69766482192563 Eh -32264.47375 eV
One Electron Energy: -1995.29543256591228 Eh -54294.74901 eV
Two Electron Energy: 809.59776774398665 Eh 22030.27526 eV
Virial components:
Potential Energy : -1139.43901846556764 Eh -31005.71199 eV
Kinetic Energy : 567.06804781627727 Eh 15430.70606 eV
Virial Ratio : 2.00935147528314
DFT components:
N(Alpha) : 43.000008468695 electrons
N(Beta) : 43.000008468695 electrons
N(Total) : 86.000016937390 electrons
E(X) : -73.860695901390 Eh
E(C) : -2.893121466858 Eh
E(XC) : -76.753817368248 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.7976e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2771e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3067e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7719e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.9657e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1240e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021069188
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.392039837068
------------------------- --------------------
************************************************************
* 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 : -0.000221119 -0.000130856 -0.000096309
2 C : -0.000280895 0.000026058 0.000009766
3 O : -0.000223882 0.000119077 0.000075855
4 C : -0.000290628 0.000102255 0.000060070
5 C : -0.000180753 -0.000085255 -0.000063940
6 C : -0.000012097 -0.000046659 -0.000032286
7 C : 0.000034233 -0.000287159 -0.000192960
8 C : 0.000232116 -0.000213898 -0.000137325
9 C : 0.000288212 0.000015586 0.000019312
10 O : 0.000389751 0.000014058 0.000021394
11 C : 0.000210415 0.000237180 0.000166500
12 C : 0.000044835 0.000240904 0.000163762
13 H : -0.000054791 -0.000008132 -0.000007012
14 H : -0.000077684 0.000069802 0.000044942
15 H : -0.000063657 -0.000058400 -0.000041673
16 H : 0.000000417 -0.000115544 -0.000077988
17 H : 0.000064359 -0.000088392 -0.000057721
18 H : 0.000077347 0.000005305 0.000005958
19 H : 0.000055548 0.000090896 0.000063081
20 H : 0.000008273 0.000113173 0.000076578
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 ... 0.0010778388
RMS gradient ... 0.0001391484
MAX gradient ... 0.0003897511
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000016429 -0.000057506 -0.000095766
2 C : 0.000052073 0.000131919 0.000218383
3 O : -0.000002069 -0.000046257 -0.000014796
4 C : 0.000030442 -0.000149125 -0.000259330
5 C : -0.000109135 0.000103831 0.000155023
6 C : 0.000060067 0.000020324 0.000047458
7 C : 0.000104430 -0.000018400 -0.000016053
8 C : -0.000057003 0.000011328 0.000003078
9 C : -0.000128993 0.000037578 0.000039346
10 O : 0.000098276 0.000064864 -0.000013639
11 C : 0.000082552 -0.000095020 -0.000067371
12 C : -0.000066506 -0.000014731 -0.000020407
13 H : -0.000009789 0.000016142 0.000017617
14 H : -0.000006428 0.000007858 -0.000009659
15 H : 0.000002775 0.000019757 -0.000027912
16 H : -0.000047183 0.000019780 0.000020854
17 H : 0.000028594 0.000020350 0.000009496
18 H : -0.000047233 -0.000042885 0.000006814
19 H : 0.000000174 -0.000004118 0.000014211
20 H : -0.000001473 -0.000025689 -0.000007348
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000295659 0.0000769101 -0.0000226753
Norm of the Cartesian gradient ... 0.0005583678
RMS gradient ... 0.0000720850
MAX gradient ... 0.0002593296
-------
TIMINGS
-------
Total SCF gradient time .... 0.988 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.048 sec ( 4.8%)
RI-J Coulomb gradient .... 0.230 sec ( 23.3%)
XC gradient .... 0.659 sec ( 66.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.392039837 Eh
Current gradient norm .... 0.000558368 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 .... 0.999941053
Lowest eigenvalues of augmented Hessian:
-0.000001515 0.009001414 0.015553491 0.016247133 0.023574251
Length of the computed step .... 0.010858423
The final length of the internal step .... 0.010858423
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0011509905
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0019254889 RMS(Int)= 1.9977852993
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000758
Previously predicted energy change .... -0.000003295
Actually observed energy change .... -0.000004326
Ratio of predicted to observed change .... 1.313103011
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000043260 0.0000050000 YES
RMS gradient 0.0000380924 0.0001000000 YES
MAX gradient 0.0001722602 0.0003000000 YES
RMS step 0.0011509905 0.0020000000 YES
MAX step 0.0052328620 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.03
Max(Dihed) 0.30 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) 1.3672 0.000076 -0.0002 1.3670
2. B(O 2,C 1) 1.2227 -0.000032 0.0000 1.2228
3. B(C 3,C 1) 1.4720 -0.000076 0.0001 1.4721
4. B(C 4,C 3) 1.3602 -0.000172 0.0002 1.3605
5. B(C 5,C 4) 1.4579 0.000025 -0.0000 1.4579
6. B(C 6,C 5) 1.4154 -0.000005 0.0000 1.4154
7. B(C 7,C 6) 1.3973 -0.000049 0.0001 1.3974
8. B(C 8,C 7) 1.4095 -0.000033 0.0001 1.4096
9. B(O 9,C 8) 1.3565 0.000052 -0.0001 1.3563
10. B(C 10,C 8) 1.4134 -0.000110 0.0002 1.4135
11. B(C 11,C 10) 1.3919 0.000024 -0.0000 1.3919
12. B(C 11,C 5) 1.4195 -0.000077 0.0001 1.4196
13. B(H 12,O 0) 0.9806 0.000009 -0.0000 0.9806
14. B(H 13,C 3) 1.1002 -0.000001 -0.0000 1.1002
15. B(H 14,C 4) 1.1032 -0.000001 0.0000 1.1032
16. B(H 15,C 6) 1.1012 -0.000006 0.0000 1.1013
17. B(H 16,C 7) 1.1026 -0.000002 0.0000 1.1026
18. B(H 17,O 9) 0.9757 0.000007 -0.0000 0.9757
19. B(H 18,C 10) 1.0995 0.000005 -0.0000 1.0995
20. B(H 19,C 11) 1.1000 -0.000020 0.0001 1.1000
21. A(C 1,O 0,H 12) 104.50 -0.000042 0.00 104.51
22. A(O 2,C 1,C 3) 124.41 0.000060 -0.02 124.39
23. A(O 0,C 1,O 2) 121.89 -0.000020 0.00 121.89
24. A(O 0,C 1,C 3) 113.71 -0.000040 0.01 113.72
25. A(C 4,C 3,H 13) 122.52 -0.000042 0.01 122.53
26. A(C 1,C 3,H 13) 113.43 -0.000056 0.02 113.44
27. A(C 1,C 3,C 4) 124.05 0.000098 -0.03 124.02
28. A(C 5,C 4,H 14) 115.63 -0.000007 0.00 115.64
29. A(C 3,C 4,H 14) 116.88 -0.000003 0.00 116.88
30. A(C 3,C 4,C 5) 127.49 0.000010 -0.00 127.48
31. A(C 6,C 5,C 11) 117.46 0.000008 -0.00 117.46
32. A(C 4,C 5,C 11) 123.34 -0.000012 0.00 123.34
33. A(C 4,C 5,C 6) 119.21 0.000004 0.00 119.21
34. A(C 5,C 6,C 7) 121.62 -0.000010 0.00 121.62
35. A(C 7,C 6,H 15) 119.38 0.000062 -0.02 119.36
36. A(C 5,C 6,H 15) 119.00 -0.000051 0.01 119.01
37. A(C 8,C 7,H 16) 119.83 -0.000038 0.01 119.84
38. A(C 6,C 7,H 16) 120.26 0.000039 -0.01 120.25
39. A(C 6,C 7,C 8) 119.91 -0.000001 0.00 119.91
40. A(O 9,C 8,C 10) 117.65 0.000033 -0.01 117.64
41. A(C 7,C 8,C 10) 119.41 0.000013 -0.00 119.41
42. A(C 7,C 8,O 9) 122.94 -0.000046 0.01 122.96
43. A(C 8,O 9,H 17) 108.71 -0.000102 0.03 108.75
44. A(C 8,C 10,C 11) 120.09 0.000005 -0.00 120.09
45. A(C 11,C 10,H 18) 121.37 -0.000005 0.00 121.37
46. A(C 8,C 10,H 18) 118.55 -0.000000 -0.00 118.54
47. A(C 5,C 11,C 10) 121.51 -0.000015 0.00 121.51
48. A(C 10,C 11,H 19) 118.84 0.000024 -0.01 118.84
49. A(C 5,C 11,H 19) 119.65 -0.000009 0.00 119.65
50. D(C 3,C 1,O 0,H 12) 179.91 0.000006 -0.01 179.90
51. D(O 2,C 1,O 0,H 12) -0.08 -0.000016 -0.02 -0.10
52. D(H 13,C 3,C 1,O 2) -0.32 0.000003 0.16 -0.16
53. D(C 4,C 3,C 1,O 0) -0.58 -0.000065 0.29 -0.29
54. D(C 4,C 3,C 1,O 2) 179.41 -0.000042 0.30 179.71
55. D(H 13,C 3,C 1,O 0) 179.69 -0.000020 0.15 179.84
56. D(C 5,C 4,C 3,C 1) -179.75 0.000052 -0.13 -179.87
57. D(H 14,C 4,C 3,H 13) 179.96 0.000005 0.02 179.97
58. D(H 14,C 4,C 3,C 1) 0.25 0.000054 -0.13 0.12
59. D(C 5,C 4,C 3,H 13) -0.04 0.000003 0.02 -0.02
60. D(C 11,C 5,C 4,H 14) 179.92 -0.000002 0.01 179.94
61. D(C 6,C 5,C 4,H 14) -0.10 -0.000003 0.02 -0.08
62. D(C 6,C 5,C 4,C 3) 179.90 -0.000001 0.01 179.91
63. D(C 11,C 5,C 4,C 3) -0.08 -0.000000 0.01 -0.08
64. D(C 7,C 6,C 5,C 4) -179.99 -0.000003 0.01 -179.98
65. D(H 15,C 6,C 5,C 11) 179.98 -0.000005 0.02 180.00
66. D(H 15,C 6,C 5,C 4) -0.00 -0.000005 0.01 0.01
67. D(C 7,C 6,C 5,C 11) -0.01 -0.000003 0.02 0.01
68. D(H 16,C 7,C 6,H 15) 0.03 0.000004 -0.02 0.01
69. D(H 16,C 7,C 6,C 5) -179.98 0.000003 -0.02 -180.00
70. D(C 8,C 7,C 6,H 15) -179.99 0.000001 -0.01 -180.00
71. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.01 -0.01
72. D(C 10,C 8,C 7,H 16) 179.99 0.000001 0.00 179.99
73. D(C 10,C 8,C 7,C 6) 0.01 0.000004 -0.01 -0.00
74. D(O 9,C 8,C 7,H 16) 0.00 0.000001 -0.01 -0.01
75. D(O 9,C 8,C 7,C 6) -179.97 0.000005 -0.03 -180.00
76. D(H 17,O 9,C 8,C 10) 179.84 -0.000027 0.23 180.07
77. D(H 17,O 9,C 8,C 7) -0.17 -0.000028 0.25 0.07
78. D(H 18,C 10,C 8,C 7) 179.97 -0.000008 0.04 180.01
79. D(C 11,C 10,C 8,O 9) 179.98 -0.000004 0.03 180.01
80. D(C 11,C 10,C 8,C 7) -0.01 -0.000003 0.02 0.01
81. D(H 18,C 10,C 8,O 9) -0.04 -0.000009 0.05 0.01
82. D(H 19,C 11,C 10,H 18) 0.00 0.000002 -0.01 -0.01
83. D(C 5,C 11,C 10,H 18) -179.98 0.000005 -0.03 -180.01
84. D(C 5,C 11,C 10,C 8) -0.00 -0.000000 -0.01 -0.01
85. D(H 19,C 11,C 5,C 6) -179.98 0.000006 -0.03 -180.00
86. D(H 19,C 11,C 5,C 4) 0.01 0.000006 -0.02 -0.01
87. D(H 19,C 11,C 10,C 8) 179.98 -0.000003 0.01 179.99
88. D(C 10,C 11,C 5,C 6) 0.01 0.000004 -0.01 -0.00
89. D(C 10,C 11,C 5,C 4) 179.99 0.000003 -0.01 179.98
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.904 %)
Internal coordinates : 0.000 s ( 0.861 %)
B/P matrices and projection : 0.001 s (36.661 %)
Hessian update/contruction : 0.000 s (12.134 %)
Making the step : 0.001 s (29.776 %)
Converting the step to Cartesian: 0.000 s ( 2.539 %)
Storing new data : 0.000 s ( 1.334 %)
Checking convergence : 0.000 s ( 1.248 %)
Final printing : 0.000 s (14.544 %)
Total time : 0.002 s
Time for energy+gradient : 5.945 s
Time for complete geometry iter : 6.520 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.029057 -0.729474 -0.617421
C -3.718372 0.366023 0.138890
O -4.582329 1.091283 0.610836
C -2.271701 0.571063 0.317875
C -1.316810 -0.244119 -0.206066
C 0.129383 -0.114798 -0.075165
C 0.967371 -1.071563 -0.696256
C 2.359638 -0.996549 -0.603078
C 2.960102 0.051571 0.123401
O 4.303664 0.183787 0.253818
C 2.142126 1.018216 0.751521
C 0.756570 0.931505 0.650862
H -5.009138 -0.737471 -0.647214
H -2.026749 1.455357 0.924818
H -1.667200 -1.105257 -0.799976
H 0.507851 -1.894279 -1.266142
H 2.990895 -1.754382 -1.095944
H 4.738661 -0.545372 -0.226946
H 2.625433 1.829733 1.314334
H 0.139664 1.694726 1.147849
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.613815 -1.378507 -1.166756
1 C 6.0000 0 12.011 -7.026704 0.691683 0.262464
2 O 8.0000 0 15.999 -8.659347 2.062226 1.154313
3 C 6.0000 0 12.011 -4.292892 1.079152 0.600696
4 C 6.0000 0 12.011 -2.488411 -0.461317 -0.389408
5 C 6.0000 0 12.011 0.244499 -0.216938 -0.142040
6 C 6.0000 0 12.011 1.828066 -2.024960 -1.315733
7 C 6.0000 0 12.011 4.459070 -1.883205 -1.139652
8 C 6.0000 0 12.011 5.593782 0.097456 0.233195
9 O 8.0000 0 15.999 8.132747 0.347308 0.479647
10 C 6.0000 0 12.011 4.048031 1.924149 1.420169
11 C 6.0000 0 12.011 1.429709 1.760290 1.229950
12 H 1.0000 0 1.008 -9.465899 -1.393619 -1.223057
13 H 1.0000 0 1.008 -3.830000 2.750227 1.747653
14 H 1.0000 0 1.008 -3.150552 -2.088634 -1.511735
15 H 1.0000 0 1.008 0.959699 -3.579669 -2.392662
16 H 1.0000 0 1.008 5.651972 -3.315302 -2.071033
17 H 1.0000 0 1.008 8.954772 -1.030603 -0.428866
18 H 1.0000 0 1.008 4.961349 3.457694 2.483731
19 H 1.0000 0 1.008 0.263926 3.202568 2.169120
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366984209182 0.00000000 0.00000000
O 2 1 0 1.222766514073 121.89003785 0.00000000
C 2 1 3 1.472051112628 113.71930684 179.99663791
C 4 2 1 1.360459288863 124.02120296 359.71163080
C 5 4 2 1.457852786997 127.48420404 180.12633235
C 6 5 4 1.415406444895 119.20591168 179.91153336
C 7 6 5 1.397396698453 121.62302172 180.02337843
C 8 7 6 1.409568889325 119.91463825 0.00000000
O 9 8 7 1.356336873108 122.95768167 179.99679369
C 9 8 7 1.413513893822 119.40700734 0.00000000
C 11 9 8 1.391911288206 120.08626449 0.00000000
H 1 2 3 0.980565758884 104.50780209 359.89941766
H 4 2 1 1.100163238455 113.44374355 179.84066572
H 5 4 2 1.103205321434 116.87985747 0.11585867
H 7 6 5 1.101268634930 119.01393403 0.00000000
H 8 7 6 1.102593572572 120.24612404 179.99605424
H 10 9 8 0.975719919557 108.74745110 0.07422302
H 11 9 8 1.099501704004 118.54395017 180.01141138
H 12 11 9 1.100033902260 118.83908233 179.99150774
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.583225784748 0.00000000 0.00000000
O 2 1 0 2.310693837327 121.89003785 0.00000000
C 2 1 3 2.781773458001 113.71930684 179.99663791
C 4 2 1 2.570895472300 124.02120296 359.71163080
C 5 4 2 2.754942510997 127.48420404 180.12633235
C 6 5 4 2.674730549039 119.20591168 179.91153336
C 7 6 5 2.640697060522 121.62302172 180.02337843
C 8 7 6 2.663699167719 119.91463825 0.00000000
O 9 8 7 2.563105235514 122.95768167 179.99679369
C 9 8 7 2.671154145817 119.40700734 0.00000000
C 11 9 8 2.630331137422 120.08626449 0.00000000
H 1 2 3 1.853000740591 104.50780209 359.89941766
H 4 2 1 2.079007223287 113.44374355 179.84066572
H 5 4 2 2.084755926994 116.87985747 0.11585867
H 7 6 5 2.081096119895 119.01393403 0.00000000
H 8 7 6 2.083599889183 120.24612404 179.99605424
H 10 9 8 1.843843431375 108.74745110 0.07422302
H 11 9 8 2.077757104347 118.54395017 180.01141138
H 12 11 9 2.078762813300 118.83908233 179.99150774
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3817
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9840
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1391 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.319684245345 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.821e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 98118
Total number of batches ... 1543
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -572.3709532210453972 0.00e+00 1.80e-04 1.47e-03 1.57e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -572.3709706680318732 -1.74e-05 6.34e-05 5.71e-04 1.49e-04 0.2
3 -572.3709718768178618 -1.21e-06 3.79e-05 4.45e-04 7.64e-05 0.1
4 -572.3709713464528477 5.30e-07 3.00e-05 3.68e-04 1.80e-04 0.1
5 -572.3709719751183229 -6.29e-07 1.11e-05 1.10e-04 1.93e-05 0.1
6 -572.3709719469208039 2.82e-08 7.64e-06 6.42e-05 4.11e-05 0.1
7 -572.3709719848344548 -3.79e-08 3.70e-06 3.10e-05 6.38e-06 0.1
8 -572.3709719762572377 8.58e-09 2.56e-06 2.20e-05 1.69e-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 : -572.37097198560252 Eh -15575.00597 eV
Components:
Nuclear Repulsion : 613.31968424534546 Eh 16689.27707 eV
Electronic Energy : -1185.69065623094821 Eh -32264.28304 eV
One Electron Energy: -1995.28216469903714 Eh -54294.38797 eV
Two Electron Energy: 809.59150846808905 Eh 22030.10493 eV
Virial components:
Potential Energy : -1139.43786452595145 Eh -31005.68059 eV
Kinetic Energy : 567.06689254034893 Eh 15430.67463 eV
Virial Ratio : 2.00935353397461
DFT components:
N(Alpha) : 43.000008363748 electrons
N(Beta) : 43.000008363748 electrons
N(Total) : 86.000016727496 electrons
E(X) : -73.860479321001 Eh
E(C) : -2.893109602647 Eh
E(XC) : -76.753588923647 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.5772e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2028e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5608e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1251e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6890e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6004e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.021068731
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.392040716182
------------------------- --------------------
************************************************************
* 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 : -0.000221092 -0.000131109 -0.000095976
2 C : -0.000280872 0.000026129 0.000009630
3 O : -0.000223881 0.000119456 0.000075241
4 C : -0.000290625 0.000102156 0.000060331
5 C : -0.000180779 -0.000085384 -0.000063687
6 C : -0.000012085 -0.000046688 -0.000032236
7 C : 0.000034228 -0.000287092 -0.000193107
8 C : 0.000232079 -0.000213867 -0.000137463
9 C : 0.000288219 0.000015578 0.000019290
10 O : 0.000389762 0.000014136 0.000021417
11 C : 0.000210427 0.000237153 0.000166552
12 C : 0.000044845 0.000240861 0.000163853
13 H : -0.000054806 -0.000008118 -0.000007043
14 H : -0.000077679 0.000069798 0.000044998
15 H : -0.000063671 -0.000058429 -0.000041607
16 H : 0.000000422 -0.000115495 -0.000078049
17 H : 0.000064335 -0.000088394 -0.000057756
18 H : 0.000077341 0.000005281 0.000005924
19 H : 0.000055551 0.000090880 0.000063082
20 H : 0.000008281 0.000113149 0.000076608
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 ... 0.0010778589
RMS gradient ... 0.0001391510
MAX gradient ... 0.0003897622
------------------
CARTESIAN GRADIENT
------------------
1 O : 0.000010058 0.000022315 -0.000051736
2 C : 0.000021964 -0.000023159 0.000074287
3 O : -0.000000768 0.000003360 -0.000012784
4 C : -0.000056956 0.000017690 -0.000045533
5 C : -0.000009153 -0.000026501 0.000017570
6 C : 0.000018091 0.000016815 0.000028094
7 C : 0.000046280 -0.000031857 -0.000022132
8 C : -0.000031050 -0.000018977 -0.000013091
9 C : 0.000021880 0.000025767 0.000010458
10 O : -0.000012761 -0.000010898 0.000014343
11 C : 0.000039977 0.000003379 0.000000670
12 C : -0.000014187 -0.000013457 -0.000009414
13 H : 0.000012273 0.000003726 0.000033421
14 H : -0.000004447 0.000011587 -0.000003438
15 H : 0.000004964 -0.000002359 -0.000018360
16 H : -0.000027279 0.000003881 -0.000000108
17 H : 0.000014468 -0.000001517 0.000001141
18 H : -0.000014844 0.000010726 -0.000010314
19 H : -0.000003316 0.000001074 -0.000002845
20 H : -0.000015194 0.000008404 0.000009771
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000318822 0.0000790198 -0.0000266827
Norm of the Cartesian gradient ... 0.0001752740
RMS gradient ... 0.0000226278
MAX gradient ... 0.0000742873
-------
TIMINGS
-------
Total SCF gradient time .... 0.999 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.047 sec ( 4.7%)
RI-J Coulomb gradient .... 0.233 sec ( 23.4%)
XC gradient .... 0.674 sec ( 67.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 89
Current Energy .... -572.392040716 Eh
Current gradient norm .... 0.000175274 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 .... 0.999992762
Lowest eigenvalues of augmented Hessian:
-0.000000216 0.007797899 0.014925221 0.016252008 0.024169962
Length of the computed step .... 0.003804657
The final length of the internal step .... 0.003804657
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004032928
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0006715554 RMS(Int)= 0.0004032608
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000108
Previously predicted energy change .... -0.000000758
Actually observed energy change .... -0.000000879
Ratio of predicted to observed change .... 1.160244281
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000008791 0.0000050000 YES
RMS gradient 0.0000140472 0.0001000000 YES
MAX gradient 0.0000483908 0.0003000000 YES
RMS step 0.0004032928 0.0020000000 YES
MAX step 0.0021551323 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.01
Max(Dihed) 0.12 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,O 0) 1.3670 -0.000014 -0.0000 1.3670
2. B(O 2,C 1) 1.2228 -0.000003 0.0000 1.2228
3. B(C 3,C 1) 1.4721 -0.000048 0.0001 1.4721
4. B(C 4,C 3) 1.3605 0.000029 0.0000 1.3605
5. B(C 5,C 4) 1.4579 0.000022 -0.0000 1.4578
6. B(C 6,C 5) 1.4154 0.000028 -0.0000 1.4154
7. B(C 7,C 6) 1.3974 -0.000006 0.0000 1.3974
8. B(C 8,C 7) 1.4096 0.000033 -0.0000 1.4096
9. B(O 9,C 8) 1.3563 -0.000027 -0.0000 1.3563
10. B(C 10,C 8) 1.4135 -0.000008 0.0000 1.4135
11. B(C 11,C 10) 1.3919 0.000021 -0.0000 1.3919
12. B(C 11,C 5) 1.4196 -0.000005 0.0000 1.4196
13. B(H 12,O 0) 0.9806 -0.000013 0.0000 0.9806
14. B(H 13,C 3) 1.1002 0.000006 -0.0000 1.1002
15. B(H 14,C 4) 1.1032 0.000010 -0.0000 1.1032
16. B(H 15,C 6) 1.1013 0.000008 -0.0000 1.1013
17. B(H 16,C 7) 1.1026 0.000009 -0.0000 1.1026
18. B(H 17,O 9) 0.9757 -0.000010 -0.0000 0.9757
19. B(H 18,C 10) 1.0995 -0.000002 0.0000 1.0995
20. B(H 19,C 11) 1.1000 0.000019 -0.0000 1.1000
21. A(C 1,O 0,H 12) 104.51 -0.000038 0.01 104.52
22. A(O 2,C 1,C 3) 124.39 0.000011 -0.00 124.39
23. A(O 0,C 1,O 2) 121.89 0.000000 0.00 121.89
24. A(O 0,C 1,C 3) 113.72 -0.000011 0.00 113.72
25. A(C 4,C 3,H 13) 122.53 -0.000000 0.00 122.54
26. A(C 1,C 3,H 13) 113.44 -0.000014 0.01 113.45
27. A(C 1,C 3,C 4) 124.02 0.000014 -0.01 124.01
28. A(C 5,C 4,H 14) 115.64 -0.000005 0.00 115.64
29. A(C 3,C 4,H 14) 116.88 0.000013 -0.00 116.88
30. A(C 3,C 4,C 5) 127.48 -0.000007 0.00 127.48
31. A(C 6,C 5,C 11) 117.46 0.000015 -0.00 117.45
32. A(C 4,C 5,C 11) 123.34 -0.000009 0.00 123.34
33. A(C 4,C 5,C 6) 119.21 -0.000006 0.00 119.21
34. A(C 5,C 6,C 7) 121.62 -0.000013 0.00 121.63
35. A(C 7,C 6,H 15) 119.36 0.000033 -0.01 119.35
36. A(C 5,C 6,H 15) 119.01 -0.000021 0.01 119.02
37. A(C 8,C 7,H 16) 119.84 -0.000011 0.00 119.84
38. A(C 6,C 7,H 16) 120.25 0.000015 -0.00 120.24
39. A(C 6,C 7,C 8) 119.91 -0.000004 0.00 119.92
40. A(O 9,C 8,C 10) 117.64 -0.000005 -0.00 117.63
41. A(C 7,C 8,C 10) 119.41 0.000013 -0.00 119.40
42. A(C 7,C 8,O 9) 122.96 -0.000008 0.00 122.96
43. A(C 8,O 9,H 17) 108.75 -0.000022 0.01 108.76
44. A(C 8,C 10,C 11) 120.09 -0.000009 0.00 120.09
45. A(C 11,C 10,H 18) 121.37 0.000001 0.00 121.37
46. A(C 8,C 10,H 18) 118.54 0.000008 -0.00 118.54
47. A(C 5,C 11,C 10) 121.51 -0.000002 0.00 121.51
48. A(C 10,C 11,H 19) 118.84 0.000007 -0.00 118.84
49. A(C 5,C 11,H 19) 119.65 -0.000005 0.00 119.65
50. D(C 3,C 1,O 0,H 12) 179.90 -0.000012 0.04 179.94
51. D(O 2,C 1,O 0,H 12) -0.10 -0.000033 0.05 -0.05
52. D(H 13,C 3,C 1,O 2) -0.16 0.000005 0.06 -0.10
53. D(C 4,C 3,C 1,O 0) -0.29 -0.000032 0.12 -0.16
54. D(C 4,C 3,C 1,O 2) 179.71 -0.000011 0.11 179.82
55. D(H 13,C 3,C 1,O 0) 179.84 -0.000016 0.07 179.91
56. D(C 5,C 4,C 3,C 1) -179.87 0.000021 -0.05 -179.93
57. D(H 14,C 4,C 3,H 13) 179.98 0.000004 0.00 179.98
58. D(H 14,C 4,C 3,C 1) 0.12 0.000022 -0.06 0.06
59. D(C 5,C 4,C 3,H 13) -0.01 0.000004 0.01 -0.01
60. D(C 11,C 5,C 4,H 14) 179.94 0.000000 0.00 179.94
61. D(C 6,C 5,C 4,H 14) -0.08 0.000001 0.00 -0.08
62. D(C 6,C 5,C 4,C 3) 179.91 0.000002 -0.00 179.91
63. D(C 11,C 5,C 4,C 3) -0.08 0.000001 -0.00 -0.08
64. D(C 7,C 6,C 5,C 4) -179.98 -0.000000 0.00 -179.97
65. D(H 15,C 6,C 5,C 11) -180.00 -0.000000 0.00 -180.00
66. D(H 15,C 6,C 5,C 4) 0.01 -0.000001 0.00 0.02
67. D(C 7,C 6,C 5,C 11) 0.01 0.000000 0.00 0.01
68. D(H 16,C 7,C 6,H 15) 0.01 -0.000001 -0.00 0.01
69. D(H 16,C 7,C 6,C 5) 180.00 -0.000002 0.00 180.00
70. D(C 8,C 7,C 6,H 15) 180.00 -0.000000 -0.00 180.00
71. D(C 8,C 7,C 6,C 5) -0.01 -0.000001 0.00 -0.01
72. D(C 10,C 8,C 7,H 16) 179.99 0.000001 -0.00 179.99
73. D(C 10,C 8,C 7,C 6) -0.00 0.000000 -0.00 -0.00
74. D(O 9,C 8,C 7,H 16) -0.01 0.000000 -0.00 -0.01
75. D(O 9,C 8,C 7,C 6) 180.00 -0.000001 -0.00 179.99
76. D(H 17,O 9,C 8,C 10) -179.93 0.000011 0.01 -179.92
77. D(H 17,O 9,C 8,C 7) 0.07 0.000012 0.01 0.08
78. D(H 18,C 10,C 8,C 7) -179.99 0.000001 0.00 -179.98
79. D(C 11,C 10,C 8,O 9) -179.99 0.000002 0.00 -179.99
80. D(C 11,C 10,C 8,C 7) 0.01 0.000001 0.00 0.01
81. D(H 18,C 10,C 8,O 9) 0.01 0.000002 0.00 0.02
82. D(H 19,C 11,C 10,H 18) -0.01 -0.000002 0.00 -0.01
83. D(C 5,C 11,C 10,H 18) 179.99 -0.000001 -0.00 179.99
84. D(C 5,C 11,C 10,C 8) -0.01 -0.000001 0.00 -0.01
85. D(H 19,C 11,C 5,C 6) 180.00 0.000001 -0.01 179.99
86. D(H 19,C 11,C 5,C 4) -0.01 0.000001 -0.01 -0.02
87. D(H 19,C 11,C 10,C 8) 179.99 -0.000001 0.00 180.00
88. D(C 10,C 11,C 5,C 6) -0.00 0.000001 -0.00 -0.01
89. D(C 10,C 11,C 5,C 4) 179.98 0.000001 -0.00 179.98
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.076 %)
Internal coordinates : 0.000 s ( 0.861 %)
B/P matrices and projection : 0.001 s (35.542 %)
Hessian update/contruction : 0.000 s (12.478 %)
Making the step : 0.001 s (29.948 %)
Converting the step to Cartesian: 0.000 s ( 2.840 %)
Storing new data : 0.000 s ( 1.377 %)
Checking convergence : 0.000 s ( 1.377 %)
Final printing : 0.000 s (14.458 %)
Total time : 0.002 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 10 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.029043 -0.730186 -0.616464
C -3.718406 0.366143 0.138622
O -4.582360 1.092368 0.609104
C -2.271726 0.570798 0.318475
C -1.316835 -0.244249 -0.205724
C 0.129340 -0.114854 -0.075006
C 0.967308 -1.071494 -0.696265
C 2.359603 -0.996461 -0.603228
C 2.960124 0.051564 0.123306
O 4.303683 0.183832 0.253670
C 2.142143 1.018152 0.751586
C 0.756603 0.931424 0.651039
H -5.009091 -0.737467 -0.647627
H -2.026800 1.455084 0.925423
H -1.667274 -1.105349 -0.799644
H 0.507896 -1.894202 -1.266241
H 2.990745 -1.754257 -1.096281
H 4.738834 -0.545140 -0.227237
H 2.625491 1.829652 1.314393
H 0.139767 1.694641 1.148098
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.613788 -1.379851 -1.164948
1 C 6.0000 0 12.011 -7.026770 0.691910 0.261957
2 O 8.0000 0 15.999 -8.659406 2.064277 1.151040
3 C 6.0000 0 12.011 -4.292941 1.078652 0.601830
4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762
5 C 6.0000 0 12.011 0.244417 -0.217042 -0.141741
6 C 6.0000 0 12.011 1.827948 -2.024830 -1.315751
7 C 6.0000 0 12.011 4.459004 -1.883039 -1.139935
8 C 6.0000 0 12.011 5.593824 0.097442 0.233015
9 O 8.0000 0 15.999 8.132783 0.347392 0.479366
10 C 6.0000 0 12.011 4.048064 1.924029 1.420293
11 C 6.0000 0 12.011 1.429772 1.760137 1.230286
12 H 1.0000 0 1.008 -9.465810 -1.393612 -1.223838
13 H 1.0000 0 1.008 -3.830098 2.749711 1.748796
14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108
15 H 1.0000 0 1.008 0.959784 -3.579524 -2.392849
16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671
17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429415
18 H 1.0000 0 1.008 4.961458 3.457540 2.483842
19 H 1.0000 0 1.008 0.264122 3.202407 2.169591
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366962186973 0.00000000 0.00000000
O 2 1 0 1.222772770004 121.89127223 0.00000000
C 2 1 3 1.472111948536 113.72233200 179.98784628
C 4 2 1 1.360479128908 124.01379991 359.83456701
C 5 4 2 1.457824809242 127.48445688 180.07400745
C 6 5 4 1.415385192209 119.20678193 179.90741973
C 7 6 5 1.397415951226 121.62507868 180.02639399
C 8 7 6 1.409550643169 119.91503784 0.00000000
O 9 8 7 1.356333315570 122.96131086 179.99470209
C 9 8 7 1.413549462242 119.40495610 0.00000000
C 11 9 8 1.391888716076 120.08720166 0.00000000
H 1 2 3 0.980569856649 104.51515849 359.94999077
H 4 2 1 1.100153232121 113.44876915 179.90910926
H 5 4 2 1.103195788494 116.87821467 0.05924343
H 7 6 5 1.101263555973 119.02047367 0.00000000
H 8 7 6 1.102585817771 120.24150490 179.99677080
H 10 9 8 0.975718835307 108.75662301 0.08050445
H 11 9 8 1.099502930016 118.54262353 180.01561345
H 12 11 9 1.100024319501 118.83682215 179.99555116
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.583184168806 0.00000000 0.00000000
O 2 1 0 2.310705659324 121.89127223 0.00000000
C 2 1 3 2.781888421206 113.72233200 179.98784628
C 4 2 1 2.570932964551 124.01379991 359.83456701
C 5 4 2 2.754889640704 127.48445688 180.07400745
C 6 5 4 2.674690387282 119.20678193 179.90741973
C 7 6 5 2.640733442990 121.62507868 180.02639399
C 8 7 6 2.663664687482 119.91503784 0.00000000
O 9 8 7 2.563098512740 122.96131086 179.99470209
C 9 8 7 2.671221360389 119.40495610 0.00000000
C 11 9 8 2.630288482279 120.08720166 0.00000000
H 1 2 3 1.853008484244 104.51515849 359.94999077
H 4 2 1 2.078988314058 113.44876915 179.90910926
H 5 4 2 2.084737912349 116.87821467 0.05924343
H 7 6 5 2.081086522056 119.02047367 0.00000000
H 8 7 6 2.083585234732 120.24150490 179.99677080
H 10 9 8 1.843841382439 108.75662301 0.08050445
H 11 9 8 2.077759421174 118.54262353 180.01561345
H 12 11 9 2.078744704510 118.83682215 179.99555116
---------------------
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 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 11C basis set group => 2
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 208
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 676
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 3817
Total number of primitive shell pairs ... 17200
Primitive shell pairs kept ... 9840
la=0 lb=0: 1142 shell pairs
la=1 lb=0: 1391 shell pairs
la=1 lb=1: 444 shell pairs
la=2 lb=0: 484 shell pairs
la=2 lb=1: 300 shell pairs
la=2 lb=2: 56 shell pairs
Checking whether 4 symmetric matrices of dimension 208 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.61
MB left = 4087.39
MB needed = 0.66
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317739072967 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.821e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 98119
Total number of batches ... 1543
Average number of points per batch ... 63
Average number of grid points per atom ... 4906
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 676
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 208
Nuclear Repulsion ENuc .... 613.3177390730 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: 11.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -572.3709696636180979 0.00e+00 7.01e-05 6.25e-04 6.09e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -572.3709720480342185 -2.38e-06 2.37e-05 2.06e-04 5.87e-05 0.2
3 -572.3709722257117392 -1.78e-07 1.03e-05 9.37e-05 1.95e-05 0.1
4 -572.3709721761726996 4.95e-08 8.13e-06 8.85e-05 5.76e-05 0.1
5 -572.3709722367907489 -6.06e-08 3.20e-06 3.90e-05 6.74e-06 0.1
6 -572.3709722363007586 4.90e-10 2.14e-06 2.58e-05 1.07e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -572.37097223703017 Eh -15575.00597 eV
Components:
Nuclear Repulsion : 613.31773907296724 Eh 16689.22414 eV
Electronic Energy : -1185.68871130999742 Eh -32264.23012 eV
One Electron Energy: -1995.27859270931754 Eh -54294.29078 eV
Two Electron Energy: 809.58988139932023 Eh 22030.06066 eV
Virial components:
Potential Energy : -1139.43775948432585 Eh -31005.67773 eV
Kinetic Energy : 567.06678724729568 Eh 15430.67176 eV
Virial Ratio : 2.00935372183492
DFT components:
N(Alpha) : 43.000008352466 electrons
N(Beta) : 43.000008352466 electrons
N(Total) : 86.000016704932 electrons
E(X) : -73.860466980117 Eh
E(C) : -2.893107338837 Eh
E(XC) : -76.753574318955 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8999e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.5812e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1384e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.1238e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0659e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0323e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.809648 -511.8365
1 2.0000 -18.790997 -511.3290
2 2.0000 -18.731361 -509.7062
3 2.0000 -10.004767 -272.2436
4 2.0000 -9.976349 -271.4703
5 2.0000 -9.919923 -269.9348
6 2.0000 -9.919840 -269.9326
7 2.0000 -9.917548 -269.8702
8 2.0000 -9.917187 -269.8604
9 2.0000 -9.916928 -269.8533
10 2.0000 -9.912275 -269.7267
11 2.0000 -9.904928 -269.5268
12 2.0000 -0.986000 -26.8304
13 2.0000 -0.982580 -26.7374
14 2.0000 -0.896228 -24.3876
15 2.0000 -0.784706 -21.3529
16 2.0000 -0.723174 -19.6786
17 2.0000 -0.684974 -18.6391
18 2.0000 -0.668734 -18.1972
19 2.0000 -0.597583 -16.2611
20 2.0000 -0.569877 -15.5072
21 2.0000 -0.539266 -14.6742
22 2.0000 -0.518857 -14.1188
23 2.0000 -0.503447 -13.6995
24 2.0000 -0.453887 -12.3509
25 2.0000 -0.441038 -12.0012
26 2.0000 -0.415140 -11.2965
27 2.0000 -0.399865 -10.8809
28 2.0000 -0.397491 -10.8163
29 2.0000 -0.386789 -10.5251
30 2.0000 -0.385932 -10.5017
31 2.0000 -0.380751 -10.3608
32 2.0000 -0.365109 -9.9351
33 2.0000 -0.342799 -9.3280
34 2.0000 -0.329930 -8.9778
35 2.0000 -0.327993 -8.9251
36 2.0000 -0.326062 -8.8726
37 2.0000 -0.304072 -8.2742
38 2.0000 -0.265332 -7.2201
39 2.0000 -0.258671 -7.0388
40 2.0000 -0.244501 -6.6532
41 2.0000 -0.216970 -5.9040
42 2.0000 -0.199750 -5.4355
43 0.0000 -0.092555 -2.5186
44 0.0000 -0.053502 -1.4559
45 0.0000 -0.012322 -0.3353
46 0.0000 0.008703 0.2368
47 0.0000 0.034932 0.9505
48 0.0000 0.042271 1.1503
49 0.0000 0.051031 1.3886
50 0.0000 0.052247 1.4217
51 0.0000 0.089977 2.4484
52 0.0000 0.092188 2.5086
53 0.0000 0.110451 3.0055
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.166777
1 C : 0.115903
2 O : -0.201088
3 C : -0.080190
4 C : 0.034015
5 C : 0.077379
6 C : -0.032847
7 C : -0.041373
8 C : 0.122890
9 O : -0.147187
10 C : -0.012631
11 C : -0.011689
12 H : 0.170106
13 H : 0.016262
14 H : 0.009357
15 H : -0.005854
16 H : -0.020240
17 H : 0.179277
18 H : -0.001996
19 H : -0.003316
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.693615 s : 3.693615
pz : 1.652767 p : 4.460498
px : 1.278867
py : 1.528863
dz2 : 0.002386 d : 0.012664
dxz : 0.000766
dyz : 0.003291
dx2y2 : 0.004835
dxy : 0.001386
1 C s : 3.029532 s : 3.029532
pz : 0.869130 p : 2.728197
px : 0.994587
py : 0.864480
dz2 : 0.018670 d : 0.126368
dxz : 0.018740
dyz : 0.023681
dx2y2 : 0.040228
dxy : 0.025049
2 O s : 3.733365 s : 3.733365
pz : 1.441716 p : 4.450666
px : 1.528753
py : 1.480196
dz2 : 0.002531 d : 0.017058
dxz : 0.003584
dyz : 0.002518
dx2y2 : 0.003497
dxy : 0.004927
3 C s : 3.245615 s : 3.245615
pz : 0.990798 p : 2.807421
px : 0.886523
py : 0.930100
dz2 : 0.003315 d : 0.027154
dxz : 0.004632
dyz : 0.003916
dx2y2 : 0.009462
dxy : 0.005830
4 C s : 3.227177 s : 3.227177
pz : 0.911900 p : 2.706897
px : 0.900364
py : 0.894634
dz2 : 0.003198 d : 0.031911
dxz : 0.007694
dyz : 0.003587
dx2y2 : 0.009005
dxy : 0.008428
5 C s : 3.027588 s : 3.027588
pz : 0.992466 p : 2.856264
px : 0.899048
py : 0.964750
dz2 : 0.005381 d : 0.038769
dxz : 0.007822
dyz : 0.005122
dx2y2 : 0.010111
dxy : 0.010332
6 C s : 3.246538 s : 3.246538
pz : 0.936378 p : 2.754565
px : 0.916073
py : 0.902113
dz2 : 0.003157 d : 0.031744
dxz : 0.007771
dyz : 0.003633
dx2y2 : 0.008053
dxy : 0.009130
7 C s : 3.205435 s : 3.205435
pz : 0.999895 p : 2.806501
px : 0.895942
py : 0.910663
dz2 : 0.003439 d : 0.029437
dxz : 0.006752
dyz : 0.003571
dx2y2 : 0.006407
dxy : 0.009269
8 C s : 2.982437 s : 2.982437
pz : 0.989378 p : 2.821590
px : 0.816015
py : 1.016197
dz2 : 0.009100 d : 0.073084
dxz : 0.018169
dyz : 0.005470
dx2y2 : 0.020894
dxy : 0.019451
9 O s : 3.680918 s : 3.680918
pz : 1.671691 p : 4.452567
px : 1.254277
py : 1.526600
dz2 : 0.001515 d : 0.013701
dxz : 0.002785
dyz : 0.002414
dx2y2 : 0.003770
dxy : 0.003218
10 C s : 3.241780 s : 3.241780
pz : 0.965789 p : 2.741636
px : 0.878521
py : 0.897326
dz2 : 0.003034 d : 0.029215
dxz : 0.007154
dyz : 0.003222
dx2y2 : 0.006332
dxy : 0.009473
11 C s : 3.232003 s : 3.232003
pz : 0.943797 p : 2.748082
px : 0.886296
py : 0.917989
dz2 : 0.003622 d : 0.031604
dxz : 0.007372
dyz : 0.003675
dx2y2 : 0.007473
dxy : 0.009462
12 H s : 0.763996 s : 0.763996
pz : 0.015375 p : 0.065899
px : 0.036303
py : 0.014220
13 H s : 0.961070 s : 0.961070
pz : 0.007707 p : 0.022668
px : 0.004077
py : 0.010885
14 H s : 0.967827 s : 0.967827
pz : 0.007155 p : 0.022815
px : 0.005347
py : 0.010313
15 H s : 0.983316 s : 0.983316
pz : 0.007276 p : 0.022539
px : 0.005410
py : 0.009852
16 H s : 0.997550 s : 0.997550
pz : 0.007015 p : 0.022691
px : 0.006501
py : 0.009174
17 H s : 0.752318 s : 0.752318
pz : 0.021935 p : 0.068405
px : 0.019044
py : 0.027427
18 H s : 0.979395 s : 0.979395
pz : 0.007296 p : 0.022601
px : 0.005555
py : 0.009750
19 H s : 0.980688 s : 0.980688
pz : 0.006528 p : 0.022628
px : 0.007088
py : 0.009012
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.044812
1 C : 0.043797
2 O : -0.175157
3 C : -0.080791
4 C : 0.014742
5 C : -0.055335
6 C : -0.003738
7 C : -0.083401
8 C : 0.042949
9 O : -0.019300
10 C : -0.048641
11 C : 0.002319
12 H : 0.090911
13 H : 0.037256
14 H : 0.037505
15 H : 0.035214
16 H : 0.030747
17 H : 0.099084
18 H : 0.040242
19 H : 0.036411
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.449197 s : 3.449197
pz : 1.646694 p : 4.570050
px : 1.365303
py : 1.558053
dz2 : 0.004203 d : 0.025565
dxz : 0.001193
dyz : 0.006838
dx2y2 : 0.010879
dxy : 0.002453
1 C s : 2.851132 s : 2.851132
pz : 0.878012 p : 2.824732
px : 1.040703
py : 0.906017
dz2 : 0.038222 d : 0.280339
dxz : 0.038349
dyz : 0.054653
dx2y2 : 0.093971
dxy : 0.055144
2 O s : 3.557484 s : 3.557484
pz : 1.461633 p : 4.587715
px : 1.595064
py : 1.531018
dz2 : 0.003847 d : 0.029958
dxz : 0.006130
dyz : 0.004647
dx2y2 : 0.005316
dxy : 0.010017
3 C s : 2.888715 s : 2.888715
pz : 1.032219 p : 3.112337
px : 1.031024
py : 1.049094
dz2 : 0.008368 d : 0.079740
dxz : 0.012911
dyz : 0.010839
dx2y2 : 0.028692
dxy : 0.018931
4 C s : 2.876925 s : 2.876925
pz : 0.959661 p : 3.020757
px : 1.041235
py : 1.019862
dz2 : 0.008122 d : 0.087576
dxz : 0.018706
dyz : 0.009791
dx2y2 : 0.027150
dxy : 0.023806
5 C s : 2.849506 s : 2.849506
pz : 1.020923 p : 3.100731
px : 1.034424
py : 1.045385
dz2 : 0.012376 d : 0.105098
dxz : 0.019564
dyz : 0.014419
dx2y2 : 0.029081
dxy : 0.029657
6 C s : 2.870789 s : 2.870789
pz : 0.981189 p : 3.046435
px : 1.052002
py : 1.013244
dz2 : 0.007607 d : 0.086514
dxz : 0.019457
dyz : 0.009359
dx2y2 : 0.024213
dxy : 0.025878
7 C s : 2.870331 s : 2.870331
pz : 1.038666 p : 3.129498
px : 1.059679
py : 1.031153
dz2 : 0.008187 d : 0.083572
dxz : 0.017626
dyz : 0.009943
dx2y2 : 0.021019
dxy : 0.026798
8 C s : 2.848981 s : 2.848981
pz : 0.999289 p : 2.939837
px : 0.884601
py : 1.055947
dz2 : 0.019126 d : 0.168233
dxz : 0.039582
dyz : 0.014244
dx2y2 : 0.048746
dxy : 0.046536
9 O s : 3.425134 s : 3.425134
pz : 1.675810 p : 4.567239
px : 1.316040
py : 1.575388
dz2 : 0.002366 d : 0.026927
dxz : 0.005213
dyz : 0.004452
dx2y2 : 0.008173
dxy : 0.006723
10 C s : 2.870669 s : 2.870669
pz : 1.015624 p : 3.095641
px : 1.055777
py : 1.024239
dz2 : 0.007233 d : 0.082331
dxz : 0.018347
dyz : 0.008859
dx2y2 : 0.020672
dxy : 0.027220
11 C s : 2.867979 s : 2.867979
pz : 0.978192 p : 3.043759
px : 1.052096
py : 1.013471
dz2 : 0.008466 d : 0.085942
dxz : 0.018553
dyz : 0.009782
dx2y2 : 0.022567
dxy : 0.026575
12 H s : 0.738001 s : 0.738001
pz : 0.039726 p : 0.171088
px : 0.095638
py : 0.035724
13 H s : 0.894052 s : 0.894052
pz : 0.023570 p : 0.068692
px : 0.012143
py : 0.032978
14 H s : 0.894541 s : 0.894541
pz : 0.021357 p : 0.067955
px : 0.015408
py : 0.031189
15 H s : 0.898032 s : 0.898032
pz : 0.021321 p : 0.066754
px : 0.016012
py : 0.029421
16 H s : 0.901616 s : 0.901616
pz : 0.020683 p : 0.067637
px : 0.019644
py : 0.027311
17 H s : 0.729468 s : 0.729468
pz : 0.057660 p : 0.171448
px : 0.040610
py : 0.073178
18 H s : 0.891591 s : 0.891591
pz : 0.022030 p : 0.068167
px : 0.016469
py : 0.029667
19 H s : 0.896298 s : 0.896298
pz : 0.019124 p : 0.067291
px : 0.021159
py : 0.027008
*****************************
* 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 8.1668 8.0000 -0.1668 2.2736 2.2736 -0.0000
1 C 5.8841 6.0000 0.1159 4.3771 4.3771 -0.0000
2 O 8.2011 8.0000 -0.2011 2.3003 2.3003 0.0000
3 C 6.0802 6.0000 -0.0802 3.7330 3.7330 -0.0000
4 C 5.9660 6.0000 0.0340 3.7863 3.7863 -0.0000
5 C 5.9226 6.0000 0.0774 3.8164 3.8164 -0.0000
6 C 6.0328 6.0000 -0.0328 3.8433 3.8433 -0.0000
7 C 6.0414 6.0000 -0.0414 3.7671 3.7671 -0.0000
8 C 5.8771 6.0000 0.1229 3.9997 3.9997 -0.0000
9 O 8.1472 8.0000 -0.1472 2.3113 2.3113 0.0000
10 C 6.0126 6.0000 -0.0126 3.8238 3.8238 -0.0000
11 C 6.0117 6.0000 -0.0117 3.8274 3.8274 -0.0000
12 H 0.8299 1.0000 0.1701 1.0461 1.0461 0.0000
13 H 0.9837 1.0000 0.0163 1.0100 1.0100 0.0000
14 H 0.9906 1.0000 0.0094 1.0152 1.0152 -0.0000
15 H 1.0059 1.0000 -0.0059 0.9873 0.9873 -0.0000
16 H 1.0202 1.0000 -0.0202 0.9896 0.9896 -0.0000
17 H 0.8207 1.0000 0.1793 1.0109 1.0109 0.0000
18 H 1.0020 1.0000 -0.0020 0.9940 0.9940 -0.0000
19 H 1.0033 1.0000 -0.0033 0.9895 0.9895 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.2244 B( 0-O , 12-H ) : 0.9432 B( 1-C , 2-O ) : 2.0522
B( 1-C , 3-C ) : 1.0333 B( 3-C , 4-C ) : 1.6448 B( 3-C , 13-H ) : 0.9546
B( 4-C , 5-C ) : 1.1108 B( 4-C , 14-H ) : 0.9532 B( 5-C , 6-C ) : 1.3186
B( 5-C , 11-C ) : 1.3013 B( 6-C , 7-C ) : 1.3797 B( 6-C , 15-H ) : 0.9745
B( 7-C , 8-C ) : 1.2974 B( 7-C , 16-H ) : 0.9678 B( 8-C , 9-O ) : 1.2284
B( 8-C , 10-C ) : 1.3051 B( 9-O , 17-H ) : 0.9579 B( 10-C , 11-C ) : 1.4250
B( 10-C , 18-H ) : 0.9772 B( 11-C , 19-H ) : 0.9704
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.575 sec
Sum of individual times .... 1.421 sec ( 90.2%)
SCF preparation .... 0.463 sec ( 29.4%)
Fock matrix formation .... 0.825 sec ( 52.4%)
Startup .... 0.003 sec ( 0.4% of F)
Split-RI-J .... 0.345 sec ( 41.8% of F)
XC integration .... 0.569 sec ( 68.9% of F)
Basis function eval. .... 0.174 sec ( 30.7% of XC)
Density eval. .... 0.108 sec ( 19.0% of XC)
XC-Functional eval. .... 0.029 sec ( 5.0% of XC)
XC-Potential eval. .... 0.120 sec ( 21.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.013 sec ( 0.8%)
Total Energy calculation .... 0.006 sec ( 0.4%)
Population analysis .... 0.038 sec ( 2.4%)
Orbital Transformation .... 0.010 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.012 sec ( 0.8%)
SOSCF solution .... 0.055 sec ( 3.5%)
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.021068643
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -572.392040879698
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 20
Number of basis functions ... 208
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.489023 0.158952 0.093525
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -572.3709722370301733 Eh
Basis : AO
X Y Z
Electronic contribution: -2.592060626 0.693076474 0.394184288
Nuclear contribution : 4.047423564 -1.618652946 -0.978991462
-----------------------------------------
Total Dipole Moment : 1.455362938 -0.925576472 -0.584807175
-----------------------------------------
Magnitude (a.u.) : 1.821200845
Magnitude (Debye) : 4.629124665
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.118624 0.011638 0.010599
Rotational constants in MHz : 3556.260903 348.908716 317.735555
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.486094 -1.052756 -0.000616
x,y,z [Debye]: 3.777352 -2.675894 -0.001565
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 9.9 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 64.553 sec (= 1.076 min)
Startup calculation ... 12.854 sec (= 0.214 min) 19.9 %
SCF iterations ... 35.848 sec (= 0.597 min) 55.5 %
Property calculations ... 0.657 sec (= 0.011 min) 1.0 %
SCF Gradient evaluation ... 15.151 sec (= 0.253 min) 23.5 %
Geometry relaxation ... 0.043 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 11 seconds 491 msec
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