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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
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,#'' '''#######################'''
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,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:46:35 2026
* Host name: algochem-pc1
* Process ID: 55368
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12}
***********************************
***************************************
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 .... 72
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 .... 115
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.5174 0.391338
2. B(C 2,C 1) 1.4794 0.449950
3. B(C 3,C 2) 1.5362 0.365108
4. B(C 4,C 3) 1.4593 0.484436
5. B(C 5,C 4) 1.3152 0.822412
6. B(C 6,C 5) 1.4520 0.497492
7. B(C 7,C 6) 1.2997 0.870705
8. B(C 8,C 7) 1.4628 0.478167
9. B(C 8,C 3) 1.4820 0.445615
10. B(C 9,C 0) 1.3267 0.788504
11. B(H 10,C 0) 1.0806 0.372726
12. B(H 11,C 1) 1.1074 0.337803
13. B(H 12,C 1) 1.1010 0.345795
14. B(H 13,C 2) 1.1236 0.318339
15. B(H 14,C 2) 1.0920 0.357519
16. B(H 15,C 3) 1.1284 0.312775
17. B(H 16,C 4) 1.1074 0.337823
18. B(H 17,C 5) 1.0865 0.364709
19. B(H 18,C 6) 1.0824 0.370311
20. B(H 19,C 7) 1.1084 0.336579
21. B(H 20,C 8) 1.1416 0.297952
22. B(H 21,C 8) 1.1293 0.311712
23. B(H 22,C 9) 1.0833 0.369026
24. B(H 23,C 9) 1.0847 0.367239
25. A(C 9,C 0,H 10) 122.9204 0.369850
26. A(C 1,C 0,C 9) 119.0956 0.417325
27. A(C 1,C 0,H 10) 117.9840 0.328668
28. A(C 2,C 1,H 12) 113.9542 0.332196
29. A(C 2,C 1,H 11) 114.2329 0.330913
30. A(C 0,C 1,H 11) 103.5638 0.323390
31. A(H 11,C 1,H 12) 105.8206 0.286123
32. A(C 0,C 1,H 12) 109.0142 0.324634
33. A(C 0,C 1,C 2) 109.6408 0.378174
34. A(H 13,C 2,H 14) 105.4121 0.284967
35. A(C 3,C 2,H 14) 109.0137 0.322720
36. A(C 1,C 2,C 3) 109.4321 0.373668
37. A(C 1,C 2,H 14) 115.0033 0.334039
38. A(C 3,C 2,H 13) 108.9913 0.316660
39. A(C 1,C 2,H 13) 108.7986 0.327685
40. A(C 2,C 3,C 4) 108.6523 0.378466
41. A(C 2,C 3,H 15) 102.9386 0.315753
42. A(C 8,C 3,H 15) 108.5131 0.326214
43. A(C 4,C 3,C 8) 114.2163 0.391820
44. A(C 2,C 3,C 8) 110.4652 0.373045
45. A(C 4,C 3,H 15) 111.4729 0.330741
46. A(C 5,C 4,H 16) 113.7771 0.366299
47. A(C 3,C 4,H 16) 118.2049 0.334993
48. A(C 3,C 4,C 5) 128.0115 0.436872
49. A(C 6,C 5,H 17) 118.9799 0.340805
50. A(C 4,C 5,H 17) 123.4910 0.371147
51. A(C 4,C 5,C 6) 117.5291 0.438973
52. A(C 5,C 6,H 18) 119.2780 0.341676
53. A(C 5,C 6,C 7) 118.0165 0.443522
54. A(C 7,C 6,H 18) 122.7055 0.375802
55. A(C 6,C 7,C 8) 128.4411 0.440357
56. A(C 8,C 7,H 19) 115.9038 0.334065
57. A(C 6,C 7,H 19) 115.6551 0.369669
58. A(C 3,C 8,C 7) 113.7775 0.390929
59. A(H 20,C 8,H 21) 105.5695 0.276154
60. A(C 7,C 8,H 21) 109.8913 0.329844
61. A(C 3,C 8,H 21) 111.0881 0.326031
62. A(C 7,C 8,H 20) 108.5191 0.327396
63. A(C 3,C 8,H 20) 107.6074 0.323621
64. A(H 22,C 9,H 23) 124.4098 0.292865
65. A(C 0,C 9,H 23) 117.3678 0.368909
66. A(C 0,C 9,H 22) 118.2224 0.369216
67. D(C 2,C 1,C 0,C 9) 120.0013 0.011390
68. D(H 11,C 1,C 0,H 10) 62.3055 0.011390
69. D(C 2,C 1,C 0,H 10) -59.9983 0.011390
70. D(H 11,C 1,C 0,C 9) -117.6949 0.011390
71. D(H 12,C 1,C 0,C 9) -5.3754 0.011390
72. D(C 3,C 2,C 1,H 11) 63.1581 0.015992
73. D(H 13,C 2,C 1,H 12) 60.3344 0.015992
74. D(C 3,C 2,C 1,C 0) 178.8617 0.015992
75. D(H 13,C 2,C 1,C 0) -62.1511 0.015992
76. D(H 13,C 2,C 1,H 11) -177.8547 0.015992
77. D(C 3,C 2,C 1,H 12) -58.6528 0.015992
78. D(C 4,C 3,C 2,H 14) -172.7188 0.010674
79. D(C 8,C 3,C 2,C 1) -173.2573 0.010674
80. D(C 4,C 3,C 2,C 1) 60.7233 0.010674
81. D(C 4,C 3,C 2,H 13) -58.1445 0.010674
82. D(C 8,C 3,C 2,H 14) -46.6994 0.010674
83. D(C 8,C 3,C 2,H 13) 67.8748 0.010674
84. D(C 5,C 4,C 3,H 15) -124.2799 0.017308
85. D(C 5,C 4,C 3,C 8) -0.8412 0.017308
86. D(C 5,C 4,C 3,C 2) 122.9691 0.017308
87. D(H 16,C 4,C 3,C 8) 178.1685 0.017308
88. D(H 16,C 4,C 3,C 2) -58.0212 0.017308
89. D(H 17,C 5,C 4,H 16) 1.1529 0.049172
90. D(H 17,C 5,C 4,C 3) -179.8007 0.049172
91. D(C 6,C 5,C 4,H 16) -178.8467 0.049172
92. D(C 6,C 5,C 4,C 3) 0.1997 0.049172
93. D(H 18,C 6,C 5,H 17) 0.2136 0.016856
94. D(H 18,C 6,C 5,C 4) -179.7868 0.016856
95. D(C 7,C 6,C 5,H 17) -179.7872 0.016856
96. D(C 7,C 6,C 5,C 4) 0.2124 0.016856
97. D(C 8,C 7,C 6,C 5) 0.1021 0.055854
98. D(H 19,C 7,C 6,H 18) 0.1021 0.055854
99. D(H 19,C 7,C 6,C 5) -179.8971 0.055854
100. D(C 8,C 7,C 6,H 18) -179.8987 0.055854
101. D(H 21,C 8,C 7,C 6) -126.0224 0.016859
102. D(H 20,C 8,C 7,H 19) -60.9981 0.016859
103. D(C 3,C 8,C 7,H 19) 179.2542 0.016859
104. D(C 3,C 8,C 7,C 6) -0.7450 0.016859
105. D(H 20,C 8,C 3,H 15) 5.7577 0.015687
106. D(H 20,C 8,C 3,C 4) -119.2641 0.015687
107. D(H 20,C 8,C 3,C 2) 117.9054 0.015687
108. D(H 20,C 8,C 7,C 6) 119.0027 0.016859
109. D(C 7,C 8,C 3,H 15) 126.0202 0.015687
110. D(C 7,C 8,C 3,C 4) 0.9985 0.015687
111. D(C 7,C 8,C 3,C 2) -121.8320 0.015687
112. D(H 23,C 9,C 0,H 10) -0.0003 0.044790
113. D(H 23,C 9,C 0,C 1) -179.9999 0.044790
114. D(H 22,C 9,C 0,H 10) 179.9994 0.044790
115. D(H 22,C 9,C 0,C 1) -0.0002 0.044790
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 115
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.059131 0.011214 -0.212157
C 1.653787 0.294790 -0.709107
C 0.740198 0.448986 0.444191
C -0.675094 0.764043 -0.063472
C -1.130550 -0.345536 -0.894639
C -2.209962 -1.081420 -0.742733
C -3.078996 -0.774534 0.379305
C -2.742583 0.207531 1.161283
C -1.573685 1.082385 1.071215
C 3.653407 -1.120081 -0.568551
H 3.531395 0.748469 0.421215
H 1.774048 1.211002 -1.319375
H 1.355448 -0.497639 -1.412901
H 0.716143 -0.516327 1.018617
H 1.035994 1.210525 1.168715
H -0.522053 1.701112 -0.673113
H -0.524222 -0.619680 -1.779800
H -2.478091 -1.897112 -1.408555
H -3.973276 -1.364604 0.533076
H -3.432393 0.406498 2.005734
H -1.934572 2.156809 0.934996
H -1.010787 1.073522 2.050164
H 3.109088 -1.805766 -1.206647
H 4.657627 -1.294185 -0.197460
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.780920 0.021191 -0.400919
1 C 6.0000 0 12.011 3.125205 0.557072 -1.340018
2 C 6.0000 0 12.011 1.398772 0.848461 0.839399
3 C 6.0000 0 12.011 -1.275743 1.443832 -0.119945
4 C 6.0000 0 12.011 -2.136430 -0.652968 -1.690623
5 C 6.0000 0 12.011 -4.176223 -2.043588 -1.403562
6 C 6.0000 0 12.011 -5.818459 -1.463657 0.716783
7 C 6.0000 0 12.011 -5.182731 0.392177 2.194507
8 C 6.0000 0 12.011 -2.973834 2.045411 2.024303
9 C 6.0000 0 12.011 6.903939 -2.116646 -1.074406
10 H 1.0000 0 1.008 6.673369 1.414401 0.795981
11 H 1.0000 0 1.008 3.352465 2.288462 -2.493257
12 H 1.0000 0 1.008 2.561426 -0.940401 -2.669996
13 H 1.0000 0 1.008 1.353314 -0.975717 1.924907
14 H 1.0000 0 1.008 1.957745 2.287561 2.208551
15 H 1.0000 0 1.008 -0.986537 3.214636 -1.271999
16 H 1.0000 0 1.008 -0.990636 -1.171025 -3.363335
17 H 1.0000 0 1.008 -4.682913 -3.585022 -2.661783
18 H 1.0000 0 1.008 -7.508403 -2.578728 1.007368
19 H 1.0000 0 1.008 -6.486283 0.768170 3.790288
20 H 1.0000 0 1.008 -3.655811 4.075778 1.766886
21 H 1.0000 0 1.008 -1.910111 2.028663 3.874248
22 H 1.0000 0 1.008 5.875325 -3.412403 -2.280232
23 H 1.0000 0 1.008 8.801639 -2.445655 -0.373145
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.517355070052 0.00000000 0.00000000
C 2 1 0 1.479363898485 109.64082894 0.00000000
C 3 2 1 1.536240241656 109.43208372 178.86166174
C 4 3 2 1.459261562252 108.65232088 60.72332616
C 5 4 3 1.315192366172 128.01149506 122.96910371
C 6 5 4 1.452022170491 117.52914469 0.19967927
C 7 6 5 1.299659556683 118.01653134 0.21241536
C 8 7 6 1.462806993538 128.44112087 0.10210758
C 1 2 3 1.326653317350 119.09560873 120.00134702
H 1 2 3 1.080619410850 117.98397581 300.00172239
H 2 1 3 1.107399733109 103.56375187 122.30373602
H 2 1 3 1.101034001926 109.01421783 234.62321196
H 3 2 1 1.123553763943 108.79858216 297.84888596
H 3 2 1 1.091957851161 115.00327009 55.78713667
H 4 3 2 1.128353671206 102.93858816 302.43117840
H 5 4 3 1.107383660815 118.20486971 301.97884757
H 6 5 4 1.086538326608 123.49097202 180.19931015
H 7 6 5 1.082388490211 119.27799095 180.21323496
H 8 7 6 1.108387655376 115.65507890 180.10290136
H 9 8 7 1.141569960408 108.51907089 119.00268769
H 9 8 7 1.129280237928 109.89133477 233.97761435
H 10 1 2 1.083334481221 118.22241795 0.00000000
H 10 1 2 1.084655955360 117.36780448 180.00009092
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.867385530315 0.00000000 0.00000000
C 2 1 0 2.795592620547 109.64082894 0.00000000
C 3 2 1 2.903073332638 109.43208372 178.86166174
C 4 3 2 2.757604710414 108.65232088 60.72332616
C 5 4 3 2.485353385488 128.01149506 122.96910371
C 6 5 4 2.743924242609 117.52914469 0.19967927
C 7 6 5 2.456000629465 118.01653134 0.21241536
C 8 7 6 2.764304604572 128.44112087 0.10210758
C 1 2 3 2.507011444451 119.09560873 120.00134702
H 1 2 3 2.042074741505 117.98397581 300.00172239
H 2 1 3 2.092682216353 103.56375187 122.30373602
H 2 1 3 2.080652727776 109.01421783 234.62321196
H 3 2 1 2.123208910588 108.79858216 297.84888596
H 3 2 1 2.063501288480 115.00327009 55.78713667
H 4 3 2 2.132279420783 102.93858816 302.43117840
H 5 4 3 2.092651844120 118.20486971 301.97884757
H 6 5 4 2.053259871299 123.49097202 180.19931015
H 7 6 5 2.045417817007 119.27799095 180.21323496
H 8 7 6 2.094549118880 115.65507890 180.10290136
H 9 8 7 2.157254587883 108.51907089 119.00268769
H 9 8 7 2.134030378133 109.89133477 233.97761435
H 10 1 2 2.047205480941 118.22241795 0.00000000
H 10 1 2 2.049702705156 117.36780448 180.00009092
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4708
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11864
la=0 lb=0: 1567 shell pairs
la=1 lb=0: 1768 shell pairs
la=1 lb=1: 529 shell pairs
la=2 lb=0: 507 shell pairs
la=2 lb=1: 292 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.30
MB left = 4086.70
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.215687673948 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.890e-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 ... 104643
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
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: 27.3 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 .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 500.2156876739 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 ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 73.998721009
EX = -55.305549387
EC = -2.432694016
EX+EC = -57.738243402
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 ( 0.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 12.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.3356546842676948 0.00e+00 9.58e-03 6.46e-02 1.35e-01 0.700 0.2
2 -388.4587574619430939 -1.23e-01 7.11e-03 3.97e-02 6.91e-02 0.700 0.5
***Turning on AO-DIIS***
3 -388.5036256691429912 -4.49e-02 2.97e-03 1.65e-02 2.35e-02 0.700 0.2
4 -388.5295960669586179 -2.60e-02 4.91e-03 3.28e-02 8.53e-03 0.000 0.3
5 -388.5875973559755607 -5.80e-02 1.21e-03 9.91e-03 6.09e-03 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5880985081814174 -5.01e-04 4.68e-04 4.30e-03 1.17e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -388.5881320667174919 -3.36e-05 3.15e-04 2.47e-03 1.77e-04 0.2
8 -388.5881302794919634 1.79e-06 1.07e-04 6.60e-04 4.02e-04 0.2
9 -388.5881353357157764 -5.06e-06 1.35e-04 1.25e-03 1.41e-04 0.2
10 -388.5881352633369374 7.24e-08 4.87e-05 3.45e-04 1.13e-04 0.2
11 -388.5881361477025280 -8.84e-07 2.66e-05 2.89e-04 2.51e-05 0.5
12 -388.5881361218952748 2.58e-08 1.09e-05 7.27e-05 5.72e-05 0.2
13 -388.5881361636704128 -4.18e-08 1.45e-05 1.59e-04 1.90e-05 0.6
14 -388.5881361671658283 -3.50e-09 8.01e-06 8.90e-05 6.77e-06 0.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.58813617573441 Eh -10574.02076 eV
Components:
Nuclear Repulsion : 500.21568767394825 Eh 13611.56086 eV
Electronic Energy : -888.80382384968266 Eh -24185.58162 eV
One Electron Energy: -1514.43308534545713 Eh -41209.81932 eV
Two Electron Energy: 625.62926149577447 Eh 17024.23770 eV
Virial components:
Potential Energy : -773.37944039094350 Eh -21044.72447 eV
Kinetic Energy : 384.79130421520915 Eh 10470.70371 eV
Virial Ratio : 2.00986724990646
DFT components:
N(Alpha) : 36.999966703188 electrons
N(Beta) : 36.999966703188 electrons
N(Total) : 73.999933406376 electrons
E(X) : -56.514527691623 Eh
E(C) : -2.443487015132 Eh
E(XC) : -58.958014706755 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.4954e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.8963e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.0098e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1697e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.7701e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1067e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899343 -269.3748
1 2.0000 -9.898988 -269.3652
2 2.0000 -9.894021 -269.2300
3 2.0000 -9.891539 -269.1625
4 2.0000 -9.891466 -269.1605
5 2.0000 -9.884008 -268.9575
6 2.0000 -9.883894 -268.9544
7 2.0000 -9.883137 -268.9338
8 2.0000 -9.881186 -268.8807
9 2.0000 -9.879383 -268.8317
10 2.0000 -0.777851 -21.1664
11 2.0000 -0.729876 -19.8609
12 2.0000 -0.689151 -18.7528
13 2.0000 -0.669182 -18.2094
14 2.0000 -0.633893 -17.2491
15 2.0000 -0.564645 -15.3648
16 2.0000 -0.541169 -14.7260
17 2.0000 -0.514121 -13.9899
18 2.0000 -0.491520 -13.3750
19 2.0000 -0.459284 -12.4978
20 2.0000 -0.430278 -11.7084
21 2.0000 -0.413507 -11.2521
22 2.0000 -0.403966 -10.9925
23 2.0000 -0.398701 -10.8492
24 2.0000 -0.377112 -10.2617
25 2.0000 -0.363132 -9.8813
26 2.0000 -0.353154 -9.6098
27 2.0000 -0.344806 -9.3827
28 2.0000 -0.329485 -8.9657
29 2.0000 -0.319112 -8.6835
30 2.0000 -0.307437 -8.3658
31 2.0000 -0.284391 -7.7387
32 2.0000 -0.283172 -7.7055
33 2.0000 -0.276270 -7.5177
34 2.0000 -0.259756 -7.0683
35 2.0000 -0.225380 -6.1329
36 2.0000 -0.180976 -4.9246
37 0.0000 -0.053015 -1.4426
38 0.0000 -0.013512 -0.3677
39 0.0000 0.030921 0.8414
40 0.0000 0.044653 1.2151
41 0.0000 0.053666 1.4603
42 0.0000 0.057536 1.5656
43 0.0000 0.069270 1.8849
44 0.0000 0.072879 1.9831
45 0.0000 0.088646 2.4122
46 0.0000 0.097287 2.6473
47 0.0000 0.103124 2.8062
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.091021
1 C : 0.044144
2 C : -0.025688
3 C : -0.043435
4 C : -0.032716
5 C : -0.016293
6 C : 0.006126
7 C : -0.111563
8 C : 0.184482
9 C : -0.018784
10 H : 0.001242
11 H : 0.017346
12 H : 0.014640
13 H : 0.024938
14 H : 0.010308
15 H : 0.013253
16 H : -0.003772
17 H : -0.023960
18 H : -0.026489
19 H : -0.007974
20 H : 0.026383
21 H : 0.019930
22 H : 0.018983
23 H : 0.019922
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.176178 s : 3.176178
pz : 0.949367 p : 2.881110
px : 0.966740
py : 0.965002
dz2 : 0.002789 d : 0.033733
dxz : 0.005819
dyz : 0.006695
dx2y2 : 0.009249
dxy : 0.009182
1 C s : 2.965473 s : 2.965473
pz : 0.997507 p : 2.955482
px : 0.951814
py : 1.006161
dz2 : 0.004578 d : 0.034901
dxz : 0.008107
dyz : 0.009789
dx2y2 : 0.007812
dxy : 0.004615
2 C s : 3.034499 s : 3.034499
pz : 1.006074 p : 2.955783
px : 0.947728
py : 1.001981
dz2 : 0.004714 d : 0.035406
dxz : 0.008352
dyz : 0.009865
dx2y2 : 0.007515
dxy : 0.004960
3 C s : 2.989221 s : 2.989221
pz : 1.013933 p : 3.010345
px : 1.000284
py : 0.996129
dz2 : 0.006978 d : 0.043869
dxz : 0.009692
dyz : 0.010461
dx2y2 : 0.009473
dxy : 0.007264
4 C s : 3.153056 s : 3.153056
pz : 0.893261 p : 2.844533
px : 0.974098
py : 0.977175
dz2 : 0.005190 d : 0.035127
dxz : 0.008369
dyz : 0.005561
dx2y2 : 0.009002
dxy : 0.007004
5 C s : 3.170552 s : 3.170552
pz : 0.923729 p : 2.810777
px : 0.990650
py : 0.896399
dz2 : 0.005927 d : 0.034964
dxz : 0.008247
dyz : 0.006522
dx2y2 : 0.007785
dxy : 0.006484
6 C s : 3.155415 s : 3.155415
pz : 0.991237 p : 2.802931
px : 0.860441
py : 0.951252
dz2 : 0.009037 d : 0.035528
dxz : 0.006797
dyz : 0.006688
dx2y2 : 0.005659
dxy : 0.007348
7 C s : 3.189488 s : 3.189488
pz : 0.940126 p : 2.885723
px : 0.957321
py : 0.988276
dz2 : 0.006528 d : 0.036351
dxz : 0.008393
dyz : 0.005430
dx2y2 : 0.008600
dxy : 0.007400
8 C s : 2.796496 s : 2.796496
pz : 1.003625 p : 2.984357
px : 0.961767
py : 1.018965
dz2 : 0.007898 d : 0.034665
dxz : 0.008831
dyz : 0.003685
dx2y2 : 0.007256
dxy : 0.006996
9 C s : 3.100817 s : 3.100817
pz : 0.982593 p : 2.893575
px : 0.925238
py : 0.985745
dz2 : 0.001997 d : 0.024392
dxz : 0.003255
dyz : 0.005049
dx2y2 : 0.007508
dxy : 0.006582
10 H s : 0.975625 s : 0.975625
pz : 0.008155 p : 0.023133
px : 0.006036
py : 0.008942
11 H s : 0.959565 s : 0.959565
pz : 0.007223 p : 0.023089
px : 0.005221
py : 0.010645
12 H s : 0.961940 s : 0.961940
pz : 0.007905 p : 0.023420
px : 0.005728
py : 0.009786
13 H s : 0.953813 s : 0.953813
pz : 0.006389 p : 0.021249
px : 0.003685
py : 0.011176
14 H s : 0.967084 s : 0.967084
pz : 0.008526 p : 0.022608
px : 0.004685
py : 0.009397
15 H s : 0.965812 s : 0.965812
pz : 0.006488 p : 0.020934
px : 0.004452
py : 0.009994
16 H s : 0.980134 s : 0.980134
pz : 0.010297 p : 0.023638
px : 0.008413
py : 0.004928
17 H s : 1.000971 s : 1.000971
pz : 0.008094 p : 0.022989
px : 0.004692
py : 0.010203
18 H s : 1.003198 s : 1.003198
pz : 0.004459 p : 0.023291
px : 0.011294
py : 0.007538
19 H s : 0.985594 s : 0.985594
pz : 0.009979 p : 0.022381
px : 0.007645
py : 0.004756
20 H s : 0.952147 s : 0.952147
pz : 0.004574 p : 0.021470
px : 0.005198
py : 0.011698
21 H s : 0.958325 s : 0.958325
pz : 0.010580 p : 0.021745
px : 0.006392
py : 0.004772
22 H s : 0.956632 s : 0.956632
pz : 0.008557 p : 0.024385
px : 0.007019
py : 0.008809
23 H s : 0.955884 s : 0.955884
pz : 0.006193 p : 0.024194
px : 0.012876
py : 0.005126
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.022089
1 C : -0.044366
2 C : -0.030085
3 C : -0.049509
4 C : -0.024123
5 C : -0.048380
6 C : -0.057099
7 C : -0.027128
8 C : -0.041337
9 C : -0.072486
10 H : 0.021649
11 H : 0.032915
12 H : 0.028796
13 H : 0.032768
14 H : 0.021978
15 H : 0.038299
16 H : 0.027155
17 H : 0.026437
18 H : 0.025974
19 H : 0.026202
20 H : 0.047480
21 H : 0.040900
22 H : 0.022881
23 H : 0.023166
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.880874 s : 2.880874
pz : 0.976689 p : 3.053804
px : 1.016019
py : 1.061096
dz2 : 0.007133 d : 0.087412
dxz : 0.013460
dyz : 0.016881
dx2y2 : 0.025543
dxy : 0.024394
1 C s : 2.832060 s : 2.832060
pz : 1.039916 p : 3.120796
px : 1.021248
py : 1.059633
dz2 : 0.010747 d : 0.091510
dxz : 0.023365
dyz : 0.025829
dx2y2 : 0.021886
dxy : 0.009684
2 C s : 2.844351 s : 2.844351
pz : 1.034919 p : 3.093742
px : 0.998982
py : 1.059842
dz2 : 0.011538 d : 0.091991
dxz : 0.023102
dyz : 0.025665
dx2y2 : 0.021326
dxy : 0.010360
3 C s : 2.822940 s : 2.822940
pz : 1.048454 p : 3.114470
px : 1.022272
py : 1.043744
dz2 : 0.015053 d : 0.112099
dxz : 0.026169
dyz : 0.029269
dx2y2 : 0.026140
dxy : 0.015468
4 C s : 2.858140 s : 2.858140
pz : 1.002518 p : 3.071235
px : 1.045359
py : 1.023359
dz2 : 0.013923 d : 0.094748
dxz : 0.022822
dyz : 0.015207
dx2y2 : 0.021973
dxy : 0.020823
5 C s : 2.855912 s : 2.855912
pz : 1.015976 p : 3.097202
px : 1.055950
py : 1.025276
dz2 : 0.015396 d : 0.095266
dxz : 0.023876
dyz : 0.016496
dx2y2 : 0.020104
dxy : 0.019395
6 C s : 2.850878 s : 2.850878
pz : 1.043509 p : 3.108951
px : 1.018215
py : 1.047226
dz2 : 0.023614 d : 0.097270
dxz : 0.019069
dyz : 0.019446
dx2y2 : 0.014151
dxy : 0.020990
7 C s : 2.857623 s : 2.857623
pz : 1.028148 p : 3.072811
px : 1.007305
py : 1.037357
dz2 : 0.017301 d : 0.096694
dxz : 0.021666
dyz : 0.015890
dx2y2 : 0.020177
dxy : 0.021659
8 C s : 2.830478 s : 2.830478
pz : 1.036402 p : 3.117520
px : 1.039495
py : 1.041622
dz2 : 0.022170 d : 0.093339
dxz : 0.025810
dyz : 0.007240
dx2y2 : 0.018378
dxy : 0.019742
9 C s : 2.884420 s : 2.884420
pz : 1.016719 p : 3.119330
px : 1.037693
py : 1.064919
dz2 : 0.005644 d : 0.068735
dxz : 0.008677
dyz : 0.013422
dx2y2 : 0.020746
dxy : 0.020246
10 H s : 0.908286 s : 0.908286
pz : 0.024423 p : 0.070065
px : 0.019696
py : 0.025946
11 H s : 0.900374 s : 0.900374
pz : 0.020615 p : 0.066711
px : 0.014945
py : 0.031151
12 H s : 0.903367 s : 0.903367
pz : 0.024031 p : 0.067838
px : 0.016039
py : 0.027768
13 H s : 0.904470 s : 0.904470
pz : 0.018497 p : 0.062762
px : 0.011658
py : 0.032607
14 H s : 0.909889 s : 0.909889
pz : 0.025897 p : 0.068133
px : 0.015430
py : 0.026807
15 H s : 0.898829 s : 0.898829
pz : 0.020111 p : 0.062872
px : 0.013176
py : 0.029585
16 H s : 0.903559 s : 0.903559
pz : 0.031342 p : 0.069286
px : 0.022844
py : 0.015100
17 H s : 0.905006 s : 0.905006
pz : 0.024722 p : 0.068557
px : 0.014160
py : 0.029675
18 H s : 0.904788 s : 0.904788
pz : 0.014257 p : 0.069237
px : 0.033384
py : 0.021596
19 H s : 0.908047 s : 0.908047
pz : 0.028459 p : 0.065751
px : 0.023781
py : 0.013511
20 H s : 0.892475 s : 0.892475
pz : 0.011550 p : 0.060045
px : 0.014447
py : 0.034048
21 H s : 0.896910 s : 0.896910
pz : 0.032026 p : 0.062189
px : 0.017972
py : 0.012191
22 H s : 0.906829 s : 0.906829
pz : 0.025438 p : 0.070290
px : 0.020701
py : 0.024151
23 H s : 0.906539 s : 0.906539
pz : 0.018353 p : 0.070295
px : 0.038348
py : 0.013594
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.0910 6.0000 -0.0910 4.1035 4.1035 -0.0000
1 C 5.9559 6.0000 0.0441 3.9754 3.9754 -0.0000
2 C 6.0257 6.0000 -0.0257 4.0302 4.0302 0.0000
3 C 6.0434 6.0000 -0.0434 4.0571 4.0571 0.0000
4 C 6.0327 6.0000 -0.0327 3.9407 3.9407 0.0000
5 C 6.0163 6.0000 -0.0163 3.9214 3.9214 0.0000
6 C 5.9939 6.0000 0.0061 3.8943 3.8943 -0.0000
7 C 6.1116 6.0000 -0.1116 4.0380 4.0380 0.0000
8 C 5.8155 6.0000 0.1845 3.8928 3.8928 -0.0000
9 C 6.0188 6.0000 -0.0188 3.9321 3.9321 -0.0000
10 H 0.9988 1.0000 0.0012 0.9822 0.9822 0.0000
11 H 0.9827 1.0000 0.0173 0.9817 0.9817 -0.0000
12 H 0.9854 1.0000 0.0146 1.0078 1.0078 -0.0000
13 H 0.9751 1.0000 0.0249 0.9879 0.9879 -0.0000
14 H 0.9897 1.0000 0.0103 0.9831 0.9831 -0.0000
15 H 0.9867 1.0000 0.0133 0.9741 0.9741 0.0000
16 H 1.0038 1.0000 -0.0038 0.9908 0.9908 -0.0000
17 H 1.0240 1.0000 -0.0240 0.9741 0.9741 0.0000
18 H 1.0265 1.0000 -0.0265 0.9747 0.9747 -0.0000
19 H 1.0080 1.0000 -0.0080 0.9795 0.9795 0.0000
20 H 0.9736 1.0000 0.0264 0.9747 0.9747 0.0000
21 H 0.9801 1.0000 0.0199 0.9921 0.9921 0.0000
22 H 0.9810 1.0000 0.0190 0.9868 0.9868 -0.0000
23 H 0.9801 1.0000 0.0199 0.9752 0.9752 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0498 B( 0-C , 9-C ) : 2.0072 B( 0-C , 10-H ) : 0.9603
B( 1-C , 2-C ) : 1.0893 B( 1-C , 11-H ) : 0.9077 B( 1-C , 12-H ) : 0.9170
B( 2-C , 3-C ) : 1.0292 B( 2-C , 13-H ) : 0.9258 B( 2-C , 14-H ) : 0.9263
B( 3-C , 4-C ) : 1.0194 B( 3-C , 8-C ) : 1.0603 B( 3-C , 15-H ) : 0.8690
B( 4-C , 5-C ) : 1.8336 B( 4-C , 16-H ) : 0.9500 B( 5-C , 6-C ) : 1.0321
B( 5-C , 17-H ) : 0.9787 B( 6-C , 7-C ) : 1.8343 B( 6-C , 18-H ) : 0.9801
B( 7-C , 8-C ) : 1.0675 B( 7-C , 19-H ) : 0.9549 B( 8-C , 20-H ) : 0.8807
B( 8-C , 21-H ) : 0.8847 B( 9-C , 22-H ) : 0.9427 B( 9-C , 23-H ) : 0.9433
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 5 sec
Total time .... 5.364 sec
Sum of individual times .... 4.959 sec ( 92.4%)
SCF preparation .... 0.571 sec ( 10.6%)
Fock matrix formation .... 3.674 sec ( 68.5%)
Startup .... 0.009 sec ( 0.2% of F)
Split-RI-J .... 1.171 sec ( 31.9% of F)
XC integration .... 2.432 sec ( 66.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.476 sec ( 19.6% of XC)
Density eval. .... 0.312 sec ( 12.8% of XC)
XC-Functional eval. .... 0.074 sec ( 3.1% of XC)
XC-Potential eval. .... 0.397 sec ( 16.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.053 sec ( 1.0%)
Total Energy calculation .... 0.039 sec ( 0.7%)
Population analysis .... 0.021 sec ( 0.4%)
Orbital Transformation .... 0.023 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.141 sec ( 2.6%)
SOSCF solution .... 0.439 sec ( 8.2%)
Finished LeanSCF after 5.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.023968070
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.612104246008
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec)
XC gradient ... done ( 1.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000389893 0.000003227 0.000000908
2 C : 0.000284768 0.000084765 -0.000175698
3 C : 0.000235335 0.000158829 0.000178618
4 C : -0.000041912 0.000221358 -0.000024212
5 C : -0.000177545 -0.000137807 -0.000308646
6 C : -0.000336703 -0.000338080 -0.000253319
7 C : -0.000406240 -0.000217611 0.000041533
8 C : -0.000378720 0.000034316 0.000250151
9 C : -0.000147624 0.000301212 0.000277245
10 C : 0.000363925 -0.000219558 -0.000068129
11 H : 0.000093867 0.000005015 0.000008276
12 H : 0.000090849 0.000067026 -0.000051792
13 H : 0.000109853 -0.000005869 -0.000043934
14 H : 0.000078442 -0.000015925 0.000074869
15 H : 0.000067988 0.000065959 0.000072275
16 H : -0.000001994 0.000105747 -0.000038226
17 H : -0.000051810 -0.000058712 -0.000140571
18 H : -0.000054252 -0.000097519 -0.000074288
19 H : -0.000095055 -0.000061348 0.000018607
20 H : -0.000091809 0.000011623 0.000089154
21 H : -0.000059025 0.000125250 0.000062716
22 H : -0.000028892 0.000070855 0.000119906
23 H : 0.000097623 -0.000065494 -0.000017831
24 H : 0.000059039 -0.000037259 0.000002387
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 ... 0.0013717540
RMS gradient ... 0.0001616628
MAX gradient ... 0.0004062397
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.026703873 0.005530597 0.019305012
2 C : -0.049727216 -0.008191455 0.000397816
3 C : 0.022723777 0.017407617 -0.001418937
4 C : -0.030785154 -0.018729712 0.003266591
5 C : -0.027769154 0.006125839 0.052156305
6 C : 0.029942507 0.013494695 -0.013226440
7 C : 0.005854313 0.037985811 0.036445628
8 C : 0.025917504 -0.034897572 -0.064572446
9 C : 0.011650681 -0.033419823 -0.018737203
10 C : -0.013071359 -0.004269687 -0.009097272
11 H : -0.007309081 -0.010357016 -0.009750262
12 H : 0.010089047 -0.007694579 0.001182227
13 H : 0.001039942 0.003176731 -0.001288597
14 H : 0.000773338 -0.005128636 0.002232328
15 H : -0.007288225 -0.010884522 -0.004216131
16 H : 0.003820002 0.009718006 0.002399832
17 H : -0.001909596 -0.005520118 -0.002979377
18 H : -0.001162273 0.006521388 0.007425892
19 H : 0.010762901 0.005248573 -0.003762713
20 H : -0.002515739 -0.002878669 -0.000829694
21 H : -0.002091903 0.013764230 -0.009124198
22 H : 0.006444852 -0.001632218 0.006207640
23 H : -0.000957036 0.012869431 0.006711224
24 H : -0.011136001 0.011761088 0.001272776
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0007874448 -0.0004206077 0.0003106094
Norm of the Cartesian gradient ... 0.1524040594
RMS gradient ... 0.0179609906
MAX gradient ... 0.0645724463
-------
TIMINGS
-------
Total SCF gradient time .... 1.996 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.115 sec ( 5.8%)
RI-J Coulomb gradient .... 0.438 sec ( 21.9%)
XC gradient .... 1.394 sec ( 69.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.612104246 Eh
Current gradient norm .... 0.152404059 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 .... 0.952759456
Lowest eigenvalues of augmented Hessian:
-0.041978357 0.010799013 0.011390887 0.016032312 0.016400124
Length of the computed step .... 0.318785493
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.009674
iter: 5 x= 0.001701 g= 96.721801 f(x)= 0.332668
iter: 10 x= -0.060302 g= 0.572704 f(x)= 0.002162
The output lambda is .... -0.060414 (14 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0279751442
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1490296453 RMS(Int)= 0.5862776369
Iter 5: RMS(Cart)= 0.0000000989 RMS(Int)= 0.0000000653
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0136584530 0.0001000000 NO
MAX gradient 0.0638478585 0.0003000000 NO
RMS step 0.0279751442 0.0020000000 NO
MAX step 0.1106445546 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0586 Max(Angles) 5.39
Max(Dihed) 2.86 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5174 -0.005483 0.0064 1.5238
2. B(C 2,C 1) 1.4794 -0.034490 0.0358 1.5151
3. B(C 3,C 2) 1.5362 -0.025055 0.0312 1.5674
4. B(C 4,C 3) 1.4593 -0.034177 0.0323 1.4916
5. B(C 5,C 4) 1.3152 -0.048163 0.0292 1.3444
6. B(C 6,C 5) 1.4520 -0.021320 0.0218 1.4738
7. B(C 7,C 6) 1.2997 -0.063848 0.0368 1.3365
8. B(C 8,C 7) 1.4628 -0.025829 0.0249 1.4877
9. B(C 8,C 3) 1.4820 -0.057666 0.0586 1.5405
10. B(C 9,C 0) 1.3267 -0.028329 0.0177 1.3443
11. B(H 10,C 0) 1.0806 -0.015979 0.0195 1.1001
12. B(H 11,C 1) 1.1074 -0.005924 0.0079 1.1153
13. B(H 12,C 1) 1.1010 -0.001737 0.0023 1.1033
14. B(H 13,C 2) 1.1236 0.005526 -0.0077 1.1158
15. B(H 14,C 2) 1.0920 -0.012363 0.0157 1.1076
16. B(H 15,C 3) 1.1284 0.007294 -0.0103 1.1180
17. B(H 16,C 4) 1.1074 0.002700 -0.0036 1.1038
18. B(H 17,C 5) 1.0865 -0.009162 0.0114 1.0979
19. B(H 18,C 6) 1.0824 -0.012289 0.0151 1.0975
20. B(H 19,C 7) 1.1084 0.000419 -0.0006 1.1078
21. B(H 20,C 8) 1.1416 0.014712 -0.0217 1.1198
22. B(H 21,C 8) 1.1293 0.008602 -0.0122 1.1170
23. B(H 22,C 9) 1.0833 -0.011616 0.0143 1.0976
24. B(H 23,C 9) 1.0847 -0.011762 0.0146 1.0992
25. A(C 9,C 0,H 10) 122.92 0.011823 -1.43 121.49
26. A(C 1,C 0,C 9) 119.10 -0.022412 2.82 121.92
27. A(C 1,C 0,H 10) 117.98 0.010590 -1.40 116.59
28. A(C 2,C 1,H 12) 113.95 0.004479 -0.93 113.03
29. A(C 2,C 1,H 11) 114.23 0.011159 -1.93 112.30
30. A(C 0,C 1,H 11) 103.56 -0.005198 1.53 105.10
31. A(H 11,C 1,H 12) 105.82 -0.003415 0.19 106.01
32. A(C 0,C 1,H 12) 109.01 0.005772 -0.71 108.30
33. A(C 0,C 1,C 2) 109.64 -0.013262 2.02 111.66
34. A(H 13,C 2,H 14) 105.41 -0.001977 -0.36 105.06
35. A(C 3,C 2,H 14) 109.01 0.005327 -1.18 107.83
36. A(C 1,C 2,C 3) 109.43 -0.037747 5.39 114.82
37. A(C 1,C 2,H 14) 115.00 0.018692 -2.90 112.10
38. A(C 3,C 2,H 13) 108.99 0.010051 -0.82 108.17
39. A(C 1,C 2,H 13) 108.80 0.007450 -0.34 108.46
40. A(C 2,C 3,C 4) 108.65 -0.007478 1.80 110.45
41. A(C 2,C 3,H 15) 102.94 -0.000354 0.22 103.16
42. A(C 8,C 3,H 15) 108.51 -0.003618 0.29 108.81
43. A(C 4,C 3,C 8) 114.22 0.001542 -0.58 113.64
44. A(C 2,C 3,C 8) 110.47 0.002289 0.14 110.61
45. A(C 4,C 3,H 15) 111.47 0.007515 -1.80 109.68
46. A(C 5,C 4,H 16) 113.78 -0.012006 1.58 115.36
47. A(C 3,C 4,H 16) 118.20 0.000407 -0.09 118.11
48. A(C 3,C 4,C 5) 128.01 0.011583 -1.48 126.53
49. A(C 6,C 5,H 17) 118.98 0.002281 -0.35 118.63
50. A(C 4,C 5,H 17) 123.49 0.010229 -1.38 122.11
51. A(C 4,C 5,C 6) 117.53 -0.012510 1.74 119.27
52. A(C 5,C 6,H 18) 119.28 0.000274 -0.14 119.13
53. A(C 5,C 6,C 7) 118.02 -0.005747 0.96 118.98
54. A(C 7,C 6,H 18) 122.71 0.005473 -0.82 121.89
55. A(C 6,C 7,C 8) 128.44 0.019121 -2.31 126.13
56. A(C 8,C 7,H 19) 115.90 -0.005501 0.64 116.54
57. A(C 6,C 7,H 19) 115.66 -0.013620 1.67 117.32
58. A(C 3,C 8,C 7) 113.78 -0.013919 1.65 115.42
59. A(H 20,C 8,H 21) 105.57 0.002448 -1.05 104.52
60. A(C 7,C 8,H 21) 109.89 0.004842 -0.85 109.04
61. A(C 3,C 8,H 21) 111.09 0.002917 -0.26 110.83
62. A(C 7,C 8,H 20) 108.52 0.008185 -0.86 107.66
63. A(C 3,C 8,H 20) 107.61 -0.003265 1.20 108.81
64. A(H 22,C 9,H 23) 124.41 0.013627 -2.06 122.35
65. A(C 0,C 9,H 23) 117.37 -0.009344 1.37 118.74
66. A(C 0,C 9,H 22) 118.22 -0.004283 0.69 118.92
67. D(C 2,C 1,C 0,C 9) 120.00 -0.000767 -0.15 119.85
68. D(H 11,C 1,C 0,H 10) 62.31 0.001743 -0.14 62.16
69. D(C 2,C 1,C 0,H 10) -60.00 -0.001640 0.22 -59.78
70. D(H 11,C 1,C 0,C 9) -117.69 0.002616 -0.52 -118.21
71. D(H 12,C 1,C 0,C 9) -5.38 -0.001377 0.13 -5.24
72. D(C 3,C 2,C 1,H 11) 63.16 0.008921 -2.86 60.30
73. D(H 13,C 2,C 1,H 12) 60.33 -0.004482 1.13 61.47
74. D(C 3,C 2,C 1,C 0) 178.86 0.000325 -0.76 178.10
75. D(H 13,C 2,C 1,C 0) -62.15 -0.005161 1.19 -60.96
76. D(H 13,C 2,C 1,H 11) -177.85 0.003434 -0.91 -178.76
77. D(C 3,C 2,C 1,H 12) -58.65 0.001005 -0.82 -59.47
78. D(C 4,C 3,C 2,H 14) -172.72 -0.001778 0.82 -171.89
79. D(C 8,C 3,C 2,C 1) -173.26 -0.004815 2.23 -171.03
80. D(C 4,C 3,C 2,C 1) 60.72 -0.003064 1.59 62.32
81. D(C 4,C 3,C 2,H 13) -58.14 0.004124 -0.67 -58.82
82. D(C 8,C 3,C 2,H 14) -46.70 -0.003528 1.46 -45.24
83. D(C 8,C 3,C 2,H 13) 67.87 0.002373 -0.04 67.84
84. D(C 5,C 4,C 3,H 15) -124.28 0.001002 -0.14 -124.42
85. D(C 5,C 4,C 3,C 8) -0.84 0.003345 -1.63 -2.47
86. D(C 5,C 4,C 3,C 2) 122.97 0.001684 -0.47 122.50
87. D(H 16,C 4,C 3,C 8) 178.17 0.002029 -1.14 177.02
88. D(H 16,C 4,C 3,C 2) -58.02 0.000368 0.01 -58.01
89. D(H 17,C 5,C 4,H 16) 1.15 -0.000161 0.14 1.30
90. D(H 17,C 5,C 4,C 3) -179.80 -0.001337 0.60 -179.21
91. D(C 6,C 5,C 4,H 16) -178.85 0.000867 -0.04 -178.89
92. D(C 6,C 5,C 4,C 3) 0.20 -0.000308 0.41 0.61
93. D(H 18,C 6,C 5,H 17) 0.21 -0.000037 0.07 0.28
94. D(H 18,C 6,C 5,C 4) -179.79 -0.001018 0.25 -179.54
95. D(C 7,C 6,C 5,H 17) -179.79 -0.000669 0.39 -179.40
96. D(C 7,C 6,C 5,C 4) 0.21 -0.001650 0.57 0.78
97. D(C 8,C 7,C 6,C 5) 0.10 0.000205 -0.17 -0.07
98. D(H 19,C 7,C 6,H 18) 0.10 -0.000715 0.11 0.22
99. D(H 19,C 7,C 6,C 5) -179.90 -0.000060 -0.22 -180.11
100. D(C 8,C 7,C 6,H 18) -179.90 -0.000450 0.16 -179.74
101. D(H 21,C 8,C 7,C 6) -126.02 0.005737 -1.30 -127.32
102. D(H 20,C 8,C 7,H 19) -61.00 -0.004065 0.93 -60.07
103. D(C 3,C 8,C 7,H 19) 179.25 0.003221 -1.03 178.22
104. D(C 3,C 8,C 7,C 6) -0.74 0.002956 -1.08 -1.83
105. D(H 20,C 8,C 3,H 15) 5.76 0.004360 -1.53 4.23
106. D(H 20,C 8,C 3,C 4) -119.26 -0.003795 1.02 -118.24
107. D(H 20,C 8,C 3,C 2) 117.91 0.003165 -1.04 116.86
108. D(H 20,C 8,C 7,C 6) 119.00 -0.004330 0.88 119.88
109. D(C 7,C 8,C 3,H 15) 126.02 0.003699 -0.75 125.27
110. D(C 7,C 8,C 3,C 4) 1.00 -0.004456 1.80 2.80
111. D(C 7,C 8,C 3,C 2) -121.83 0.002504 -0.26 -122.09
112. D(H 23,C 9,C 0,H 10) -0.00 0.000375 -0.15 -0.15
113. D(H 23,C 9,C 0,C 1) -180.00 -0.000544 0.24 -179.76
114. D(H 22,C 9,C 0,H 10) 180.00 0.000486 -0.21 179.79
115. D(H 22,C 9,C 0,C 1) -0.00 -0.000433 0.18 0.18
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.621 %)
Internal coordinates : 0.000 s ( 0.716 %)
B/P matrices and projection : 0.001 s (29.506 %)
Hessian update/contruction : 0.000 s (10.742 %)
Making the step : 0.002 s (43.972 %)
Converting the step to Cartesian: 0.000 s ( 2.889 %)
Storing new data : 0.000 s ( 0.979 %)
Checking convergence : 0.000 s ( 0.668 %)
Final printing : 0.000 s ( 9.907 %)
Total time : 0.004 s
Time for energy+gradient : 10.504 s
Time for complete geometry iter : 11.151 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.159132 0.009388 -0.201929
C 1.762802 0.285638 -0.745848
C 0.744323 0.417328 0.368137
C -0.711512 0.749812 -0.108032
C -1.242355 -0.347543 -0.967691
C -2.361880 -1.060744 -0.754558
C -3.192710 -0.761801 0.425420
C -2.819144 0.223837 1.247048
C -1.613041 1.081709 1.096364
C 3.839253 -1.104910 -0.522786
H 3.582895 0.766689 0.474260
H 1.862587 1.224067 -1.340176
H 1.509740 -0.507230 -1.470131
H 0.713185 -0.544519 0.932907
H 1.039501 1.179984 1.115151
H -0.574091 1.674791 -0.720793
H -0.679823 -0.612118 -1.879789
H -2.679283 -1.864896 -1.431370
H -4.102185 -1.350261 0.601615
H -3.464496 0.426650 2.124358
H -1.960477 2.142417 1.005583
H -1.028699 1.059090 2.048113
H 3.374489 -1.834229 -1.198746
H 4.841792 -1.253149 -0.097106
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.969893 0.017741 -0.381590
1 C 6.0000 0 12.011 3.331214 0.539779 -1.409449
2 C 6.0000 0 12.011 1.406567 0.788636 0.695679
3 C 6.0000 0 12.011 -1.344563 1.416940 -0.204151
4 C 6.0000 0 12.011 -2.347711 -0.656761 -1.828672
5 C 6.0000 0 12.011 -4.463306 -2.004516 -1.425908
6 C 6.0000 0 12.011 -6.033348 -1.439594 0.803927
7 C 6.0000 0 12.011 -5.327410 0.422991 2.356580
8 C 6.0000 0 12.011 -3.048206 2.044134 2.071827
9 C 6.0000 0 12.011 7.255136 -2.087978 -0.987923
10 H 1.0000 0 1.008 6.770690 1.448832 0.896221
11 H 1.0000 0 1.008 3.519778 2.313152 -2.532566
12 H 1.0000 0 1.008 2.852995 -0.958525 -2.778144
13 H 1.0000 0 1.008 1.347724 -1.028992 1.762938
14 H 1.0000 0 1.008 1.964373 2.229847 2.107330
15 H 1.0000 0 1.008 -1.084874 3.164897 -1.362102
16 H 1.0000 0 1.008 -1.284679 -1.156735 -3.552287
17 H 1.0000 0 1.008 -5.063111 -3.524142 -2.704896
18 H 1.0000 0 1.008 -7.752007 -2.551624 1.136887
19 H 1.0000 0 1.008 -6.546948 0.806251 4.014455
20 H 1.0000 0 1.008 -3.704765 4.048581 1.900277
21 H 1.0000 0 1.008 -1.943960 2.001390 3.870373
22 H 1.0000 0 1.008 6.376860 -3.466191 -2.265301
23 H 1.0000 0 1.008 9.149660 -2.368108 -0.183504
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.523777486046 0.00000000 0.00000000
C 2 1 0 1.515125616304 111.67204628 0.00000000
C 3 2 1 1.567398841699 114.79891158 178.07301686
C 4 3 2 1.491642422120 110.46144898 62.32111080
C 5 4 3 1.344402019742 126.53082304 122.51597585
C 6 5 4 1.473768947095 119.25984136 0.61818475
C 7 6 5 1.336453111356 118.96312441 0.77935851
C 8 7 6 1.487727918751 126.12914296 359.93068227
C 1 2 3 1.344312246731 121.91673028 119.82979385
H 1 2 3 1.100141475298 116.58816618 300.20561200
H 2 1 3 1.115271735985 105.11634087 121.97761590
H 2 1 3 1.103297292755 108.31440717 234.92426921
H 3 2 1 1.115833269641 108.41959612 299.04467795
H 3 2 1 1.107611736177 112.12192998 54.56032616
H 4 3 2 1.118010656978 103.16983275 305.17919402
H 5 4 3 1.103795918187 118.11196361 301.99795905
H 6 5 4 1.097942829394 122.11038224 180.79653410
H 7 6 5 1.097486106668 119.14014167 180.45668602
H 8 7 6 1.107828815738 117.32533671 179.88185242
H 9 8 7 1.119845126127 107.62997303 119.87505724
H 9 8 7 1.117047395614 109.03311305 232.68832369
H 10 1 2 1.097648737968 118.91537206 0.18214088
H 10 1 2 1.099209840295 118.73668749 180.24314620
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.879522137662 0.00000000 0.00000000
C 2 1 0 2.863172473302 111.67204628 0.00000000
C 3 2 1 2.961954553437 114.79891158 178.07301686
C 4 3 2 2.818795667546 110.46144898 62.32111080
C 5 4 3 2.540551631203 126.53082304 122.51597585
C 6 5 4 2.785019694686 119.25984136 0.61818475
C 7 6 5 2.525530371291 118.96312441 0.77935851
C 8 7 6 2.811398328228 126.12914296 359.93068227
C 1 2 3 2.540381984798 121.91673028 119.82979385
H 1 2 3 2.078966096881 116.58816618 300.20561200
H 2 1 3 2.107558145915 105.11634087 121.97761590
H 2 1 3 2.084929727604 108.31440717 234.92426921
H 3 2 1 2.108619290740 108.41959612 299.04467795
H 3 2 1 2.093082844092 112.12192998 54.56032616
H 4 3 2 2.112733956494 103.16983275 305.17919402
H 5 4 3 2.085871993114 118.11196361 301.99795905
H 6 5 4 2.074811258257 122.11038224 180.79653410
H 7 6 5 2.073948177385 119.14014167 180.45668602
H 8 7 6 2.093493065010 117.32533671 179.88185242
H 9 8 7 2.116200600787 107.62997303 119.87505724
H 9 8 7 2.110913656321 109.03311305 232.68832369
H 10 1 2 2.074255506004 118.91537206 0.18214088
H 10 1 2 2.077205561868 118.73668749 180.24314620
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4655
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11642
la=0 lb=0: 1547 shell pairs
la=1 lb=0: 1755 shell pairs
la=1 lb=1: 522 shell pairs
la=2 lb=0: 500 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.57
MB left = 4086.43
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.831759771594 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.705e-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 ... 0.008 sec
Total time needed ... 0.032 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 ... 104801
Total number of batches ... 1651
Average number of points per batch ... 63
Average number of grid points per atom ... 4367
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6030942494495548 0.00e+00 2.20e-03 1.84e-02 2.18e-02 0.700 0.6
2 -388.6061251567559793 -3.03e-03 1.97e-03 1.68e-02 1.66e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6083759558700876 -2.25e-03 1.50e-03 1.33e-02 1.20e-02 0.700 0.1
4 -388.6099507223987075 -1.57e-03 3.60e-03 3.18e-02 8.48e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6136441720112771 -3.69e-03 1.43e-04 8.43e-04 6.79e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6136485835027088 -4.41e-06 1.22e-04 8.98e-04 1.80e-04 0.1
7 -388.6136470417625333 1.54e-06 7.27e-05 5.11e-04 2.63e-04 0.1
8 -388.6136500843883823 -3.04e-06 3.03e-05 2.70e-04 7.99e-05 0.1
9 -388.6136497483710173 3.36e-07 2.20e-05 1.94e-04 1.82e-04 0.1
10 -388.6136501524811138 -4.04e-07 4.32e-06 3.68e-05 5.15e-06 0.1
11 -388.6136501500468512 2.43e-09 2.58e-06 2.44e-05 1.06e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61365015246338 Eh -10574.71503 eV
Components:
Nuclear Repulsion : 487.83175977159431 Eh 13274.57705 eV
Electronic Energy : -876.44540992405769 Eh -23849.29208 eV
One Electron Energy: -1489.84620194077388 Eh -40540.77621 eV
Two Electron Energy: 613.40079201671620 Eh 16691.48413 eV
Virial components:
Potential Energy : -772.67333386317341 Eh -21025.51033 eV
Kinetic Energy : 384.05968371071003 Eh 10450.79530 eV
Virial Ratio : 2.01185744464963
DFT components:
N(Alpha) : 37.000032309778 electrons
N(Beta) : 37.000032309778 electrons
N(Total) : 74.000064619555 electrons
E(X) : -56.353647306623 Eh
E(C) : -2.428853539949 Eh
E(XC) : -58.782500846572 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.4343e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.4385e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5812e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.7905e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0619e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9465e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 3.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023154239
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.636804391335
------------------------- --------------------
************************************************************
* 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 C : 0.000348355 0.000005471 0.000002432
2 C : 0.000277960 0.000082139 -0.000161817
3 C : 0.000229589 0.000142164 0.000155972
4 C : -0.000027442 0.000212281 -0.000032157
5 C : -0.000176804 -0.000142255 -0.000333198
6 C : -0.000315823 -0.000321032 -0.000253808
7 C : -0.000394540 -0.000210173 0.000052250
8 C : -0.000360145 0.000040574 0.000271889
9 C : -0.000125649 0.000294366 0.000276077
10 C : 0.000342174 -0.000204073 -0.000052277
11 H : 0.000089685 0.000006871 0.000010597
12 H : 0.000084828 0.000062790 -0.000050896
13 H : 0.000101909 -0.000008679 -0.000044505
14 H : 0.000074884 -0.000022989 0.000066451
15 H : 0.000063677 0.000057588 0.000063260
16 H : -0.000002122 0.000102538 -0.000043134
17 H : -0.000046895 -0.000058864 -0.000141581
18 H : -0.000050741 -0.000090180 -0.000072263
19 H : -0.000092945 -0.000058943 0.000021029
20 H : -0.000083538 0.000012383 0.000090576
21 H : -0.000053900 0.000124725 0.000064339
22 H : -0.000023659 0.000067974 0.000120128
23 H : 0.000084443 -0.000059879 -0.000014267
24 H : 0.000056700 -0.000034799 0.000004905
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 ... 0.0013225611
RMS gradient ... 0.0001558653
MAX gradient ... 0.0003945399
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.014072051 0.007175045 0.010531540
2 C : -0.025201576 -0.007859743 -0.002889286
3 C : 0.016079646 0.008349821 -0.001073340
4 C : -0.018231950 -0.004338383 -0.004952333
5 C : -0.005519358 0.006881258 0.023124052
6 C : 0.011252634 -0.001427764 -0.014746552
7 C : -0.004720249 0.010896859 0.017900609
8 C : 0.014370417 -0.005966783 -0.024548328
9 C : 0.001955307 -0.010394938 0.000644558
10 C : -0.001838360 -0.011177403 -0.008174144
11 H : -0.002041207 -0.001500683 -0.002290836
12 H : 0.006964160 -0.002108983 -0.000730565
13 H : 0.003263909 0.003065254 0.000308044
14 H : 0.000349699 -0.001346159 0.000457203
15 H : -0.003031903 -0.003847096 0.001005114
16 H : 0.003860452 0.003185526 0.002232688
17 H : -0.003676848 -0.003421271 -0.001079545
18 H : -0.001566430 0.000673910 0.002504553
19 H : 0.001830132 0.000139254 -0.001595675
20 H : -0.002550568 -0.001597147 0.000611268
21 H : -0.000911586 0.003064545 -0.003088546
22 H : 0.000907870 -0.000001488 0.001588108
23 H : -0.003857971 0.005187861 0.001025625
24 H : -0.001758271 0.006368509 0.003235787
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0010170215 -0.0005135814 0.0006755006
Norm of the Cartesian gradient ... 0.0682390754
RMS gradient ... 0.0080420522
MAX gradient ... 0.0252015756
-------
TIMINGS
-------
Total SCF gradient time .... 0.795 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 5.6%)
RI-J Coulomb gradient .... 0.177 sec ( 22.3%)
XC gradient .... 0.538 sec ( 67.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.636804391 Eh
Current gradient norm .... 0.068239075 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 .... 0.982835232
Lowest eigenvalues of augmented Hessian:
-0.006890004 0.010816896 0.011389994 0.016014345 0.016396085
Length of the computed step .... 0.187707475
The final length of the internal step .... 0.187707475
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0175038123
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0394657944 RMS(Int)= 0.5857387203
done
Storing new coordinates .... done
The predicted energy change is .... -0.003566384
Previously predicted energy change .... -0.022827487
Actually observed energy change .... -0.024700145
Ratio of predicted to observed change .... 1.082035255
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0247001453 0.0000050000 NO
RMS gradient 0.0041033004 0.0001000000 NO
MAX gradient 0.0166177497 0.0003000000 NO
RMS step 0.0175038123 0.0020000000 NO
MAX step 0.0448167757 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0228 Max(Angles) 2.21
Max(Dihed) 2.57 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,C 0) 1.5238 0.004641 -0.0081 1.5157
2. B(C 2,C 1) 1.5151 -0.007650 0.0131 1.5283
3. B(C 3,C 2) 1.5674 0.002719 -0.0044 1.5630
4. B(C 4,C 3) 1.4916 -0.008617 0.0132 1.5049
5. B(C 5,C 4) 1.3444 -0.010469 0.0107 1.3551
6. B(C 6,C 5) 1.4738 -0.000121 0.0017 1.4755
7. B(C 7,C 6) 1.3365 -0.016618 0.0158 1.3523
8. B(C 8,C 7) 1.4877 -0.009138 0.0142 1.5020
9. B(C 8,C 3) 1.5406 -0.013695 0.0228 1.5634
10. B(C 9,C 0) 1.3443 -0.003138 0.0038 1.3481
11. B(H 10,C 0) 1.1001 -0.003234 0.0065 1.1067
12. B(H 11,C 1) 1.1153 -0.000766 0.0017 1.1170
13. B(H 12,C 1) 1.1033 -0.003144 0.0064 1.1097
14. B(H 13,C 2) 1.1158 0.001377 -0.0031 1.1127
15. B(H 14,C 2) 1.1076 -0.002780 0.0058 1.1134
16. B(H 15,C 3) 1.1180 0.001889 -0.0044 1.1137
17. B(H 16,C 4) 1.1038 -0.000165 0.0003 1.1041
18. B(H 17,C 5) 1.0979 -0.001589 0.0033 1.1013
19. B(H 18,C 6) 1.0975 -0.001849 0.0039 1.1013
20. B(H 19,C 7) 1.1078 0.001681 -0.0035 1.1043
21. B(H 20,C 8) 1.1198 0.003446 -0.0083 1.1116
22. B(H 21,C 8) 1.1170 0.001823 -0.0042 1.1128
23. B(H 22,C 9) 1.0976 -0.002441 0.0050 1.1026
24. B(H 23,C 9) 1.0992 -0.001209 0.0026 1.1019
25. A(C 9,C 0,H 10) 121.49 0.006550 -1.26 120.23
26. A(C 1,C 0,C 9) 121.92 -0.010827 2.15 124.06
27. A(C 1,C 0,H 10) 116.59 0.004281 -0.88 115.70
28. A(C 2,C 1,H 12) 113.01 0.003648 -1.29 111.72
29. A(C 2,C 1,H 11) 112.26 0.006224 -1.83 110.43
30. A(C 0,C 1,H 11) 105.12 -0.005008 2.00 107.12
31. A(H 11,C 1,H 12) 105.98 -0.001885 0.28 106.26
32. A(C 0,C 1,H 12) 108.31 0.000174 0.13 108.45
33. A(C 0,C 1,C 2) 111.67 -0.003767 1.02 112.69
34. A(H 13,C 2,H 14) 105.05 -0.001558 0.62 105.66
35. A(C 3,C 2,H 14) 107.84 0.000267 -0.33 107.51
36. A(C 1,C 2,C 3) 114.80 -0.003982 0.84 115.64
37. A(C 1,C 2,H 14) 112.12 0.004599 -1.68 110.44
38. A(C 3,C 2,H 13) 108.10 0.001094 0.18 108.28
39. A(C 1,C 2,H 13) 108.42 -0.000326 0.39 108.81
40. A(C 2,C 3,C 4) 110.46 0.000360 0.16 110.62
41. A(C 2,C 3,H 15) 103.17 -0.002898 1.17 104.34
42. A(C 8,C 3,H 15) 108.79 -0.000477 -0.01 108.78
43. A(C 4,C 3,C 8) 113.63 -0.002283 0.28 113.91
44. A(C 2,C 3,C 8) 110.59 0.001096 0.03 110.62
45. A(C 4,C 3,H 15) 109.67 0.004222 -1.55 108.11
46. A(C 5,C 4,H 16) 115.36 -0.009345 1.93 117.29
47. A(C 3,C 4,H 16) 118.11 0.001389 -0.35 117.76
48. A(C 3,C 4,C 5) 126.53 0.007951 -1.57 124.96
49. A(C 6,C 5,H 17) 118.63 0.000742 -0.13 118.50
50. A(C 4,C 5,H 17) 122.11 0.006134 -1.24 120.87
51. A(C 4,C 5,C 6) 119.26 -0.006875 1.37 120.63
52. A(C 5,C 6,H 18) 119.14 0.000586 -0.14 119.00
53. A(C 5,C 6,C 7) 118.96 -0.004412 0.94 119.90
54. A(C 7,C 6,H 18) 121.90 0.003827 -0.80 121.10
55. A(C 6,C 7,C 8) 126.13 0.010093 -1.91 124.22
56. A(C 8,C 7,H 19) 116.55 -0.002374 0.41 116.96
57. A(C 6,C 7,H 19) 117.33 -0.007719 1.50 118.82
58. A(C 3,C 8,C 7) 115.43 -0.004399 0.86 116.29
59. A(H 20,C 8,H 21) 104.51 0.000548 -0.51 104.00
60. A(C 7,C 8,H 21) 109.03 0.001449 -0.60 108.43
61. A(C 3,C 8,H 21) 110.83 0.001992 -0.67 110.16
62. A(C 7,C 8,H 20) 107.63 0.002004 -0.02 107.61
63. A(C 3,C 8,H 20) 108.80 -0.001138 0.87 109.67
64. A(H 22,C 9,H 23) 122.35 0.009214 -2.21 120.14
65. A(C 0,C 9,H 23) 118.74 -0.005846 1.37 120.11
66. A(C 0,C 9,H 22) 118.92 -0.003368 0.84 119.76
67. D(C 2,C 1,C 0,C 9) 119.83 -0.000151 -0.10 119.73
68. D(H 11,C 1,C 0,H 10) 62.18 0.001408 -0.38 61.81
69. D(C 2,C 1,C 0,H 10) -59.79 -0.000837 0.08 -59.72
70. D(H 11,C 1,C 0,C 9) -118.19 0.002094 -0.55 -118.74
71. D(H 12,C 1,C 0,C 9) -5.25 -0.002351 0.76 -4.49
72. D(C 3,C 2,C 1,H 11) 60.31 0.004147 -2.36 57.95
73. D(H 13,C 2,C 1,H 12) 61.47 -0.001999 0.73 62.20
74. D(C 3,C 2,C 1,C 0) 178.07 -0.000600 -0.30 177.78
75. D(H 13,C 2,C 1,C 0) -60.96 -0.002083 0.71 -60.25
76. D(H 13,C 2,C 1,H 11) -178.72 0.002664 -1.35 -180.07
77. D(C 3,C 2,C 1,H 12) -59.50 -0.000517 -0.28 -59.78
78. D(C 4,C 3,C 2,H 14) -171.91 0.002562 -2.57 -174.48
79. D(C 8,C 3,C 2,C 1) -171.01 -0.002710 -0.27 -171.29
80. D(C 4,C 3,C 2,C 1) 62.32 -0.000823 -0.77 61.55
81. D(C 4,C 3,C 2,H 13) -58.83 0.001421 -1.90 -60.72
82. D(C 8,C 3,C 2,H 14) -45.25 0.000675 -2.07 -47.31
83. D(C 8,C 3,C 2,H 13) 67.84 -0.000466 -1.40 66.45
84. D(C 5,C 4,C 3,H 15) -124.43 0.000188 -0.45 -124.88
85. D(C 5,C 4,C 3,C 8) -2.44 0.001105 -1.46 -3.90
86. D(C 5,C 4,C 3,C 2) 122.52 0.001113 -1.10 121.42
87. D(H 16,C 4,C 3,C 8) 177.04 0.000311 -0.40 176.64
88. D(H 16,C 4,C 3,C 2) -58.00 0.000318 -0.03 -58.04
89. D(H 17,C 5,C 4,H 16) 1.30 0.000357 -0.56 0.74
90. D(H 17,C 5,C 4,C 3) -179.20 -0.000372 0.45 -178.75
91. D(C 6,C 5,C 4,H 16) -178.88 0.000651 -0.55 -179.43
92. D(C 6,C 5,C 4,C 3) 0.62 -0.000079 0.46 1.08
93. D(H 18,C 6,C 5,H 17) 0.28 -0.000094 0.21 0.49
94. D(H 18,C 6,C 5,C 4) -179.54 -0.000388 0.21 -179.34
95. D(C 7,C 6,C 5,H 17) -179.39 -0.000110 0.31 -179.09
96. D(C 7,C 6,C 5,C 4) 0.78 -0.000404 0.30 1.08
97. D(C 8,C 7,C 6,C 5) -0.07 -0.000306 0.11 0.04
98. D(H 19,C 7,C 6,H 18) 0.21 -0.000178 -0.00 0.21
99. D(H 19,C 7,C 6,C 5) 179.88 -0.000174 -0.10 179.78
100. D(C 8,C 7,C 6,H 18) -179.74 -0.000310 0.21 -179.53
101. D(H 21,C 8,C 7,C 6) -127.31 0.000864 -0.41 -127.72
102. D(H 20,C 8,C 7,H 19) -60.08 -0.001632 0.72 -59.36
103. D(C 3,C 8,C 7,H 19) 178.22 0.001261 -0.93 177.30
104. D(C 3,C 8,C 7,C 6) -1.82 0.001390 -1.14 -2.96
105. D(H 20,C 8,C 3,H 15) 4.22 0.002900 -1.33 2.89
106. D(H 20,C 8,C 3,C 4) -118.25 -0.000627 0.50 -117.75
107. D(H 20,C 8,C 3,C 2) 116.86 -0.000236 0.06 116.92
108. D(H 20,C 8,C 7,C 6) 119.88 -0.001503 0.51 120.38
109. D(C 7,C 8,C 3,H 15) 125.29 0.001634 -0.18 125.11
110. D(C 7,C 8,C 3,C 4) 2.82 -0.001893 1.65 4.47
111. D(C 7,C 8,C 3,C 2) -122.07 -0.001502 1.21 -120.86
112. D(H 23,C 9,C 0,H 10) -0.15 0.000583 -0.45 -0.60
113. D(H 23,C 9,C 0,C 1) -179.76 -0.000124 -0.27 -180.02
114. D(H 22,C 9,C 0,H 10) 179.79 0.000415 -0.18 179.61
115. D(H 22,C 9,C 0,C 1) 0.18 -0.000292 0.00 0.19
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.372 %)
Internal coordinates : 0.000 s ( 0.476 %)
B/P matrices and projection : 0.001 s (21.154 %)
Hessian update/contruction : 0.001 s (11.663 %)
Making the step : 0.002 s (50.703 %)
Converting the step to Cartesian: 0.000 s ( 1.716 %)
Storing new data : 0.000 s ( 0.600 %)
Checking convergence : 0.000 s ( 0.517 %)
Final printing : 0.001 s (12.738 %)
Total time : 0.005 s
Time for energy+gradient : 6.851 s
Time for complete geometry iter : 7.519 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.168658 -0.005393 -0.213680
C 1.778851 0.273325 -0.750355
C 0.735720 0.413909 0.357663
C -0.713258 0.757065 -0.117234
C -1.252816 -0.332296 -1.004182
C -2.380763 -1.043032 -0.761816
C -3.202295 -0.765018 0.431824
C -2.841695 0.221655 1.283409
C -1.628755 1.089499 1.105655
C 3.883696 -1.110043 -0.506561
H 3.584727 0.764189 0.464099
H 1.839366 1.214733 -1.348510
H 1.510589 -0.530933 -1.466310
H 0.697025 -0.535990 0.935852
H 1.044422 1.197345 1.086065
H -0.591004 1.676345 -0.733851
H -0.685291 -0.579581 -1.918363
H -2.703866 -1.841579 -1.447883
H -4.108048 -1.366152 0.608476
H -3.471505 0.416901 2.169291
H -1.976849 2.142876 1.036362
H -1.036161 1.063300 2.047187
H 3.459000 -1.874913 -1.177657
H 4.890252 -1.246210 -0.079483
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.987896 -0.010191 -0.403796
1 C 6.0000 0 12.011 3.361542 0.516510 -1.417965
2 C 6.0000 0 12.011 1.390310 0.782174 0.675885
3 C 6.0000 0 12.011 -1.347863 1.430645 -0.221540
4 C 6.0000 0 12.011 -2.367479 -0.627949 -1.897628
5 C 6.0000 0 12.011 -4.498989 -1.971045 -1.439624
6 C 6.0000 0 12.011 -6.051460 -1.445674 0.816030
7 C 6.0000 0 12.011 -5.370025 0.418866 2.425292
8 C 6.0000 0 12.011 -3.077901 2.058855 2.089386
9 C 6.0000 0 12.011 7.339121 -2.097678 -0.957262
10 H 1.0000 0 1.008 6.774152 1.444108 0.877020
11 H 1.0000 0 1.008 3.475899 2.295512 -2.548314
12 H 1.0000 0 1.008 2.854600 -1.003318 -2.770924
13 H 1.0000 0 1.008 1.317186 -1.012874 1.768504
14 H 1.0000 0 1.008 1.973672 2.262654 2.052365
15 H 1.0000 0 1.008 -1.116836 3.167833 -1.386777
16 H 1.0000 0 1.008 -1.295013 -1.095249 -3.625182
17 H 1.0000 0 1.008 -5.109566 -3.480080 -2.736102
18 H 1.0000 0 1.008 -7.763086 -2.581653 1.149853
19 H 1.0000 0 1.008 -6.560193 0.787828 4.099366
20 H 1.0000 0 1.008 -3.735703 4.049449 1.958441
21 H 1.0000 0 1.008 -1.958061 2.009347 3.868622
22 H 1.0000 0 1.008 6.536563 -3.543072 -2.225449
23 H 1.0000 0 1.008 9.241238 -2.354996 -0.150201
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.515673811800 0.00000000 0.00000000
C 2 1 0 1.528263760722 112.71060217 0.00000000
C 3 2 1 1.562952708328 115.63833980 177.74518845
C 4 3 2 1.504827791365 110.64353800 61.56388329
C 5 4 3 1.355046081992 124.94132929 121.45323945
C 6 5 4 1.475460701470 120.62035649 1.08913734
C 7 6 5 1.352313271019 119.89752999 1.06428206
C 8 7 6 1.501990001697 124.22081230 0.03320936
C 1 2 3 1.348076784041 124.06427329 119.70544737
H 1 2 3 1.106685598795 115.70369101 300.25806373
H 2 1 3 1.117004542445 107.15252862 121.57677934
H 2 1 3 1.109678937723 108.47229629 235.80183413
H 3 2 1 1.112702735959 108.78058129 299.75080613
H 3 2 1 1.113390451619 110.47507889 55.33412706
H 4 3 2 1.113659762644 104.34131616 305.53138276
H 5 4 3 1.104066508472 117.76618687 301.96581087
H 6 5 4 1.101253986926 120.87263460 181.24852861
H 7 6 5 1.101343646703 119.00120449 180.64837261
H 8 7 6 1.104340675595 118.82100378 179.78157650
H 9 8 7 1.111563742936 107.57997657 120.39314390
H 9 8 7 1.112804868563 108.43975450 232.29601366
H 10 1 2 1.102615962201 119.75935333 0.18597595
H 10 1 2 1.101859245938 120.10532640 179.97676321
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.864208412658 0.00000000 0.00000000
C 2 1 0 2.887999968161 112.71060217 0.00000000
C 3 2 1 2.953552579011 115.63833980 177.74518845
C 4 3 2 2.843712404393 110.64353800 61.56388329
C 5 4 3 2.560665993807 124.94132929 121.45323945
C 6 5 4 2.788216647142 120.62035649 1.08913734
C 7 6 5 2.555501729494 119.89752999 1.06428206
C 8 7 6 2.838349759095 124.22081230 0.03320936
C 1 2 3 2.547495929334 124.06427329 119.70544737
H 1 2 3 2.091332698078 115.70369101 300.25806373
H 2 1 3 2.110832675566 107.15252862 121.57677934
H 2 1 3 2.096989288878 108.47229629 235.80183413
H 3 2 1 2.102703439426 108.78058129 299.75080613
H 3 2 1 2.104003033683 110.47507889 55.33412706
H 4 3 2 2.104511957766 104.34131616 305.53138276
H 5 4 3 2.086383334647 117.76618687 301.96581087
H 6 5 4 2.081068439179 120.87263460 181.24852861
H 7 6 5 2.081237871602 119.00120449 180.64837261
H 8 7 6 2.086901435425 118.82100378 179.78157650
H 9 8 7 2.100551054545 107.57997657 120.39314390
H 9 8 7 2.102896442078 108.43975450 232.29601366
H 10 1 2 2.083642199450 119.75935333 0.18597595
H 10 1 2 2.082212212951 120.10532640 179.97676321
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4647
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11592
la=0 lb=0: 1544 shell pairs
la=1 lb=0: 1754 shell pairs
la=1 lb=1: 521 shell pairs
la=2 lb=0: 500 shell pairs
la=2 lb=1: 285 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.55
MB left = 4086.45
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.964370614419 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.051e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104827
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4368
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: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 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 -388.6167235942007778 0.00e+00 7.74e-04 7.11e-03 9.77e-03 0.700 0.1
2 -388.6171716182749947 -4.48e-04 6.95e-04 6.55e-03 7.47e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6175065606922203 -3.35e-04 5.29e-04 4.92e-03 5.37e-03 0.700 0.1
4 -388.6177411214769677 -2.35e-04 1.28e-03 1.19e-02 3.80e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6182910018912366 -5.50e-04 5.04e-05 3.02e-04 2.44e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6182915860762819 -5.84e-07 4.48e-05 3.20e-04 6.91e-05 0.1
7 -388.6182914169345963 1.69e-07 2.63e-05 1.86e-04 1.00e-04 0.1
8 -388.6182917996098354 -3.83e-07 1.28e-05 1.15e-04 2.53e-05 0.1
9 -388.6182917347875332 6.48e-08 9.23e-06 8.02e-05 5.82e-05 0.1
10 -388.6182918126635855 -7.79e-08 1.54e-06 1.45e-05 2.18e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61829181677609 Eh -10574.84133 eV
Components:
Nuclear Repulsion : 484.96437061441924 Eh 13196.55142 eV
Electronic Energy : -873.58266243119533 Eh -23771.39276 eV
One Electron Energy: -1484.14735937233309 Eh -40385.70282 eV
Two Electron Energy: 610.56469694113775 Eh 16614.31006 eV
Virial components:
Potential Energy : -772.47848065073617 Eh -21020.20811 eV
Kinetic Energy : 383.86018883396014 Eh 10445.36677 eV
Virial Ratio : 2.01239540624744
DFT components:
N(Alpha) : 37.000055448051 electrons
N(Beta) : 37.000055448051 electrons
N(Total) : 74.000110896102 electrons
E(X) : -56.309326334793 Eh
E(C) : -2.425004060863 Eh
E(XC) : -58.734330395656 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.7876e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4486e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5357e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4410e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.1840e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.2504e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022989855
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641281671461
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000343947 0.000004089 0.000001742
2 C : 0.000271314 0.000080451 -0.000157632
3 C : 0.000231596 0.000141151 0.000151400
4 C : -0.000022537 0.000212657 -0.000034377
5 C : -0.000171701 -0.000139277 -0.000347485
6 C : -0.000315228 -0.000317210 -0.000255591
7 C : -0.000394302 -0.000212650 0.000053928
8 C : -0.000359499 0.000039502 0.000282674
9 C : -0.000122541 0.000292848 0.000277258
10 C : 0.000340370 -0.000201061 -0.000046150
11 H : 0.000089142 0.000006462 0.000010107
12 H : 0.000084300 0.000061206 -0.000050705
13 H : 0.000100204 -0.000009540 -0.000043374
14 H : 0.000074888 -0.000024307 0.000066598
15 H : 0.000062827 0.000055910 0.000060286
16 H : -0.000002539 0.000102595 -0.000044513
17 H : -0.000046161 -0.000055948 -0.000142074
18 H : -0.000050796 -0.000088695 -0.000072480
19 H : -0.000091798 -0.000059438 0.000021181
20 H : -0.000081318 0.000011566 0.000090848
21 H : -0.000053922 0.000125068 0.000065516
22 H : -0.000022927 0.000067415 0.000120314
23 H : 0.000080844 -0.000058834 -0.000012773
24 H : 0.000055838 -0.000033962 0.000005302
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 ... 0.0013208842
RMS gradient ... 0.0001556677
MAX gradient ... 0.0003943019
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005708139 0.003829351 0.004099218
2 C : -0.011774469 -0.002234276 0.000619668
3 C : 0.008209208 0.002690708 -0.002052420
4 C : -0.008308968 0.000085735 -0.005172553
5 C : 0.002959385 0.005732053 0.008700038
6 C : 0.002732313 -0.003867299 -0.009241270
7 C : -0.006274108 0.000142911 0.006768180
8 C : 0.005732587 0.002870965 -0.004510241
9 C : 0.001106454 -0.000568130 0.004281237
10 C : 0.002286510 -0.008755859 -0.004229736
11 H : -0.000869678 0.000848420 -0.000008204
12 H : 0.003381541 -0.000109110 -0.000951962
13 H : 0.001513488 0.000175072 -0.000922801
14 H : 0.000052753 -0.000162378 -0.000366617
15 H : -0.001349092 -0.000425878 0.001568832
16 H : 0.002362230 -0.000142069 0.001493961
17 H : -0.001308092 -0.002269080 -0.001169568
18 H : -0.000908366 -0.000523298 0.000699614
19 H : -0.000301201 -0.000580267 -0.000574044
20 H : -0.001126877 -0.000940663 -0.000046393
21 H : 0.000014020 -0.001343987 -0.000403252
22 H : -0.001047507 0.000340765 -0.000259741
23 H : -0.003099038 0.001846536 -0.000426142
24 H : 0.000308769 0.003359778 0.002104195
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0009466882 -0.0003919120 0.0006541435
Norm of the Cartesian gradient ... 0.0307990947
RMS gradient ... 0.0036297081
MAX gradient ... 0.0117744686
-------
TIMINGS
-------
Total SCF gradient time .... 0.773 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.2%)
RI-J Coulomb gradient .... 0.148 sec ( 19.1%)
XC gradient .... 0.556 sec ( 71.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.641281671 Eh
Current gradient norm .... 0.030799095 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 .... 0.989472723
Lowest eigenvalues of augmented Hessian:
-0.001821354 0.010830656 0.011389983 0.015987964 0.016332799
Length of the computed step .... 0.146259197
The final length of the internal step .... 0.146259197
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0136387405
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0341918304 RMS(Int)= 0.8267993343
done
Storing new coordinates .... done
The predicted energy change is .... -0.000930158
Previously predicted energy change .... -0.003566384
Actually observed energy change .... -0.004477280
Ratio of predicted to observed change .... 1.255411776
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0044772801 0.0000050000 NO
RMS gradient 0.0016165344 0.0001000000 NO
MAX gradient 0.0052335866 0.0003000000 NO
RMS step 0.0136387405 0.0020000000 NO
MAX step 0.0440147340 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0094 Max(Angles) 1.78
Max(Dihed) 2.52 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5157 0.004315 -0.0094 1.5062
2. B(C 2,C 1) 1.5283 -0.001840 0.0067 1.5350
3. B(C 3,C 2) 1.5630 0.003643 -0.0071 1.5559
4. B(C 4,C 3) 1.5048 -0.002026 0.0067 1.5116
5. B(C 5,C 4) 1.3550 0.001827 0.0013 1.3564
6. B(C 6,C 5) 1.4755 0.004995 -0.0066 1.4689
7. B(C 7,C 6) 1.3523 0.000628 0.0037 1.3560
8. B(C 8,C 7) 1.5020 -0.001292 0.0055 1.5074
9. B(C 8,C 3) 1.5634 0.000218 0.0059 1.5693
10. B(C 9,C 0) 1.3481 0.003209 -0.0017 1.3464
11. B(H 10,C 0) 1.1067 0.000252 0.0013 1.1080
12. B(H 11,C 1) 1.1170 0.000597 -0.0008 1.1163
13. B(H 12,C 1) 1.1097 0.000111 0.0009 1.1106
14. B(H 13,C 2) 1.1127 -0.000058 -0.0007 1.1120
15. B(H 14,C 2) 1.1134 0.000352 0.0008 1.1142
16. B(H 15,C 3) 1.1137 -0.000682 0.0005 1.1142
17. B(H 16,C 4) 1.1041 0.000801 -0.0019 1.1022
18. B(H 17,C 5) 1.1013 0.000207 0.0006 1.1018
19. B(H 18,C 6) 1.1013 0.000471 0.0003 1.1016
20. B(H 19,C 7) 1.1043 0.000442 -0.0016 1.1027
21. B(H 20,C 8) 1.1116 -0.001243 0.0010 1.1126
22. B(H 21,C 8) 1.1128 -0.000791 0.0008 1.1136
23. B(H 22,C 9) 1.1026 0.000175 0.0010 1.1036
24. B(H 23,C 9) 1.1019 0.000684 -0.0004 1.1014
25. A(C 9,C 0,H 10) 120.23 0.003196 -0.93 119.30
26. A(C 1,C 0,C 9) 124.06 -0.003903 1.27 125.33
27. A(C 1,C 0,H 10) 115.70 0.000711 -0.33 115.37
28. A(C 2,C 1,H 12) 111.68 0.001611 -0.87 110.81
29. A(C 2,C 1,H 11) 110.35 0.002655 -1.34 109.00
30. A(C 0,C 1,H 11) 107.15 -0.002737 1.44 108.60
31. A(H 11,C 1,H 12) 106.17 -0.000671 0.19 106.35
32. A(C 0,C 1,H 12) 108.47 -0.000985 0.40 108.88
33. A(C 0,C 1,C 2) 112.71 -0.000117 0.35 113.06
34. A(H 13,C 2,H 14) 105.69 -0.000351 0.32 106.01
35. A(C 3,C 2,H 14) 107.54 -0.000767 -0.09 107.45
36. A(C 1,C 2,C 3) 115.64 0.000269 0.22 115.86
37. A(C 1,C 2,H 14) 110.48 0.001869 -1.26 109.22
38. A(C 3,C 2,H 13) 108.24 -0.000291 0.42 108.66
39. A(C 1,C 2,H 13) 108.78 -0.000814 0.47 109.25
40. A(C 2,C 3,C 4) 110.64 -0.000637 0.43 111.07
41. A(C 2,C 3,H 15) 104.34 -0.001967 1.13 105.47
42. A(C 8,C 3,H 15) 108.78 0.000532 -0.31 108.46
43. A(C 4,C 3,C 8) 113.89 -0.000736 0.14 114.03
44. A(C 2,C 3,C 8) 110.60 0.001189 -0.22 110.38
45. A(C 4,C 3,H 15) 108.09 0.001549 -1.08 107.01
46. A(C 5,C 4,H 16) 117.29 -0.004667 1.39 118.68
47. A(C 3,C 4,H 16) 117.77 0.001071 -0.36 117.41
48. A(C 3,C 4,C 5) 124.94 0.003600 -1.03 123.91
49. A(C 6,C 5,H 17) 118.51 0.000168 -0.02 118.48
50. A(C 4,C 5,H 17) 120.87 0.002742 -0.81 120.06
51. A(C 4,C 5,C 6) 120.62 -0.002910 0.84 121.46
52. A(C 5,C 6,H 18) 119.00 0.000543 -0.10 118.90
53. A(C 5,C 6,C 7) 119.90 -0.002559 0.66 120.55
54. A(C 7,C 6,H 18) 121.10 0.002017 -0.55 120.55
55. A(C 6,C 7,C 8) 124.22 0.003718 -1.16 123.07
56. A(C 8,C 7,H 19) 116.96 -0.000415 0.15 117.11
57. A(C 6,C 7,H 19) 118.82 -0.003302 1.00 119.82
58. A(C 3,C 8,C 7) 116.27 -0.001036 0.49 116.76
59. A(H 20,C 8,H 21) 103.99 -0.000189 -0.21 103.78
60. A(C 7,C 8,H 21) 108.44 0.000005 -0.34 108.10
61. A(C 3,C 8,H 21) 110.18 0.001400 -0.72 109.46
62. A(C 7,C 8,H 20) 107.58 0.000062 0.29 107.87
63. A(C 3,C 8,H 20) 109.64 -0.000186 0.45 110.09
64. A(H 22,C 9,H 23) 120.13 0.005234 -1.78 118.35
65. A(C 0,C 9,H 23) 120.11 -0.002919 1.02 121.12
66. A(C 0,C 9,H 22) 119.76 -0.002315 0.77 120.53
67. D(C 2,C 1,C 0,C 9) 119.71 -0.000115 -0.08 119.63
68. D(H 11,C 1,C 0,H 10) 61.83 0.000825 -0.25 61.59
69. D(C 2,C 1,C 0,H 10) -59.74 -0.000554 0.24 -59.50
70. D(H 11,C 1,C 0,C 9) -118.72 0.001263 -0.57 -119.29
71. D(H 12,C 1,C 0,C 9) -4.49 -0.001381 0.51 -3.98
72. D(C 3,C 2,C 1,H 11) 58.00 0.001889 -2.52 55.48
73. D(H 13,C 2,C 1,H 12) 62.16 -0.000828 -0.22 61.94
74. D(C 3,C 2,C 1,C 0) 177.75 0.000170 -1.35 176.40
75. D(H 13,C 2,C 1,C 0) -60.25 -0.000656 -0.37 -60.62
76. D(H 13,C 2,C 1,H 11) -180.00 0.001062 -1.54 -181.53
77. D(C 3,C 2,C 1,H 12) -59.84 -0.000002 -1.21 -61.05
78. D(C 4,C 3,C 2,H 14) -174.48 0.001314 -1.27 -175.75
79. D(C 8,C 3,C 2,C 1) -171.28 -0.001268 0.61 -170.67
80. D(C 4,C 3,C 2,C 1) 61.56 -0.000724 0.28 61.85
81. D(C 4,C 3,C 2,H 13) -60.73 0.000380 -0.72 -61.45
82. D(C 8,C 3,C 2,H 14) -47.32 0.000769 -0.94 -48.26
83. D(C 8,C 3,C 2,H 13) 66.43 -0.000165 -0.40 66.03
84. D(C 5,C 4,C 3,H 15) -124.87 -0.000540 -0.63 -125.50
85. D(C 5,C 4,C 3,C 8) -3.87 0.000765 -1.77 -5.63
86. D(C 5,C 4,C 3,C 2) 121.45 0.001273 -1.62 119.83
87. D(H 16,C 4,C 3,C 8) 176.64 0.000318 -1.31 175.33
88. D(H 16,C 4,C 3,C 2) -58.03 0.000826 -1.17 -59.21
89. D(H 17,C 5,C 4,H 16) 0.74 0.000311 -0.31 0.43
90. D(H 17,C 5,C 4,C 3) -178.75 -0.000161 0.13 -178.62
91. D(C 6,C 5,C 4,H 16) -179.42 0.000389 -0.05 -179.47
92. D(C 6,C 5,C 4,C 3) 1.09 -0.000083 0.40 1.49
93. D(H 18,C 6,C 5,H 17) 0.49 -0.000109 0.63 1.12
94. D(H 18,C 6,C 5,C 4) -179.35 -0.000190 0.37 -178.98
95. D(C 7,C 6,C 5,H 17) -179.09 -0.000188 0.88 -178.21
96. D(C 7,C 6,C 5,C 4) 1.06 -0.000268 0.62 1.69
97. D(C 8,C 7,C 6,C 5) 0.03 -0.000138 -0.11 -0.07
98. D(H 19,C 7,C 6,H 18) 0.21 0.000071 -0.02 0.18
99. D(H 19,C 7,C 6,C 5) 179.78 0.000144 -0.28 179.50
100. D(C 8,C 7,C 6,H 18) -179.54 -0.000211 0.15 -179.39
101. D(H 21,C 8,C 7,C 6) -127.70 -0.000241 -0.43 -128.14
102. D(H 20,C 8,C 7,H 19) -59.36 -0.000326 -0.01 -59.37
103. D(C 3,C 8,C 7,H 19) 177.30 0.000599 -1.13 176.17
104. D(C 3,C 8,C 7,C 6) -2.95 0.000870 -1.30 -4.25
105. D(H 20,C 8,C 3,H 15) 2.88 0.001484 -0.54 2.34
106. D(H 20,C 8,C 3,C 4) -117.74 -0.000390 1.01 -116.73
107. D(H 20,C 8,C 3,C 2) 116.91 0.000071 0.52 117.43
108. D(H 20,C 8,C 7,C 6) 120.39 -0.000055 -0.18 120.21
109. D(C 7,C 8,C 3,H 15) 125.14 0.000657 0.52 125.66
110. D(C 7,C 8,C 3,C 4) 4.52 -0.001218 2.07 6.59
111. D(C 7,C 8,C 3,C 2) -120.82 -0.000756 1.58 -119.25
112. D(H 23,C 9,C 0,H 10) -0.60 0.000190 -0.16 -0.76
113. D(H 23,C 9,C 0,C 1) 179.98 -0.000252 0.18 180.16
114. D(H 22,C 9,C 0,H 10) 179.61 0.000177 -0.10 179.51
115. D(H 22,C 9,C 0,C 1) 0.19 -0.000265 0.24 0.42
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.257 %)
Internal coordinates : 0.000 s ( 1.145 %)
B/P matrices and projection : 0.001 s (32.593 %)
Hessian update/contruction : 0.000 s ( 5.410 %)
Making the step : 0.001 s (14.815 %)
Converting the step to Cartesian: 0.000 s ( 1.639 %)
Storing new data : 0.000 s ( 0.494 %)
Checking convergence : 0.000 s ( 0.516 %)
Final printing : 0.002 s (42.088 %)
Total time : 0.004 s
Time for energy+gradient : 5.209 s
Time for complete geometry iter : 5.851 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.164578 -0.008395 -0.215721
C 1.782487 0.256435 -0.752811
C 0.724161 0.392463 0.350612
C -0.711588 0.753855 -0.127622
C -1.269865 -0.319813 -1.033322
C -2.398076 -1.023680 -0.765816
C -3.196045 -0.763476 0.439762
C -2.838628 0.218180 1.304335
C -1.627458 1.092263 1.100782
C 3.909656 -1.096732 -0.486151
H 3.566109 0.768004 0.465203
H 1.807090 1.199006 -1.350285
H 1.510894 -0.554376 -1.461491
H 0.677216 -0.554615 0.931534
H 1.044536 1.179599 1.071182
H -0.596430 1.673639 -0.745836
H -0.711048 -0.546603 -1.955884
H -2.736108 -1.809412 -1.460326
H -4.095849 -1.371663 0.624111
H -3.450861 0.408668 2.201519
H -1.974406 2.147530 1.039014
H -1.021040 1.066593 2.034393
H 3.526387 -1.886396 -1.155127
H 4.914287 -1.221074 -0.052054
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.980186 -0.015864 -0.407654
1 C 6.0000 0 12.011 3.368413 0.484593 -1.422606
2 C 6.0000 0 12.011 1.368466 0.741648 0.662561
3 C 6.0000 0 12.011 -1.344706 1.424580 -0.241171
4 C 6.0000 0 12.011 -2.399697 -0.604359 -1.952696
5 C 6.0000 0 12.011 -4.531708 -1.934476 -1.447183
6 C 6.0000 0 12.011 -6.039651 -1.442761 0.831030
7 C 6.0000 0 12.011 -5.364229 0.412301 2.464836
8 C 6.0000 0 12.011 -3.075449 2.064078 2.080177
9 C 6.0000 0 12.011 7.388180 -2.072522 -0.918691
10 H 1.0000 0 1.008 6.738970 1.451318 0.879105
11 H 1.0000 0 1.008 3.414905 2.265793 -2.551669
12 H 1.0000 0 1.008 2.855176 -1.047618 -2.761818
13 H 1.0000 0 1.008 1.279752 -1.048070 1.760344
14 H 1.0000 0 1.008 1.973887 2.229118 2.024240
15 H 1.0000 0 1.008 -1.127089 3.162719 -1.409426
16 H 1.0000 0 1.008 -1.343685 -1.032930 -3.696085
17 H 1.0000 0 1.008 -5.170494 -3.419293 -2.759616
18 H 1.0000 0 1.008 -7.740032 -2.592068 1.179398
19 H 1.0000 0 1.008 -6.521183 0.772271 4.160269
20 H 1.0000 0 1.008 -3.731086 4.058244 1.963452
21 H 1.0000 0 1.008 -1.929486 2.015568 3.844446
22 H 1.0000 0 1.008 6.663906 -3.564773 -2.182873
23 H 1.0000 0 1.008 9.286657 -2.307495 -0.098368
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506245607960 0.00000000 0.00000000
C 2 1 0 1.534959347809 113.07296683 0.00000000
C 3 2 1 1.555855768347 115.84123571 176.38157321
C 4 3 2 1.511531842427 111.10141317 61.86396810
C 5 4 3 1.356410575437 123.89238365 119.86576622
C 6 5 4 1.468972502259 121.45055687 1.50505677
C 7 6 5 1.356054279239 120.55054587 1.67639260
C 8 7 6 1.507444107245 123.05409904 359.92453374
C 1 2 3 1.346384224568 125.32972772 119.61801956
H 1 2 3 1.108007117283 115.36931222 300.50101845
H 2 1 3 1.116252837347 108.60837278 121.08622824
H 2 1 3 1.110587661802 108.87862400 236.41017758
H 3 2 1 1.112038857203 109.21790047 299.38556288
H 3 2 1 1.114200527231 109.22338967 54.92000469
H 4 3 2 1.114204628427 105.48102421 306.28556804
H 5 4 3 1.102193611420 117.41521887 300.80696710
H 6 5 4 1.101809041253 120.06127266 181.38666380
H 7 6 5 1.101599516273 118.89805857 181.00955394
H 8 7 6 1.102748853537 119.83019214 179.50801602
H 9 8 7 1.112554541731 107.87411957 120.23102204
H 9 8 7 1.113566716475 108.11738943 231.87827850
H 10 1 2 1.103628051988 120.52737902 0.42360516
H 10 1 2 1.101446234340 121.12070499 180.15957144
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846391689467 0.00000000 0.00000000
C 2 1 0 2.900652794061 113.07296683 0.00000000
C 3 2 1 2.940141306057 115.84123571 176.38157321
C 4 3 2 2.856381224889 111.10141317 61.86396810
C 5 4 3 2.563244512731 123.89238365 119.86576622
C 6 5 4 2.775955727531 121.45055687 1.50505677
C 7 6 5 2.562571210493 120.55054587 1.67639260
C 8 7 6 2.848656524886 123.05409904 359.92453374
C 1 2 3 2.544297455465 125.32972772 119.61801956
H 1 2 3 2.093830006100 115.36931222 300.50101845
H 2 1 3 2.109412158798 108.60837278 121.08622824
H 2 1 3 2.098706528518 108.87862400 236.41017758
H 3 2 1 2.101448890392 109.21790047 299.38556288
H 3 2 1 2.105533854737 109.22338967 54.92000469
H 4 3 2 2.105541604874 105.48102421 306.28556804
H 5 4 3 2.082844072142 117.41521887 300.80696710
H 6 5 4 2.082117339846 120.06127266 181.38666380
H 7 6 5 2.081721395017 118.89805857 181.00955394
H 8 7 6 2.083893327681 119.83019214 179.50801602
H 9 8 7 2.102423392922 107.87411957 120.23102204
H 9 8 7 2.104336125989 108.11738943 231.87827850
H 10 1 2 2.085554771970 120.52737902 0.42360516
H 10 1 2 2.081431734141 121.12070499 180.15957144
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4646
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11588
la=0 lb=0: 1546 shell pairs
la=1 lb=0: 1754 shell pairs
la=1 lb=1: 519 shell pairs
la=2 lb=0: 500 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.55
MB left = 4086.45
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.540202865359 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.138e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104839
Total number of batches ... 1651
Average number of points per batch ... 63
Average number of grid points per atom ... 4368
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 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 -388.6182799612003578 0.00e+00 4.48e-04 3.03e-03 9.62e-03 0.700 0.1
2 -388.6186127213275654 -3.33e-04 4.12e-04 2.91e-03 7.35e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6188667660919123 -2.54e-04 3.19e-04 2.17e-03 5.30e-03 0.700 0.1
4 -388.6190462636183724 -1.79e-04 7.85e-04 5.39e-03 3.75e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6194686361488380 -4.22e-04 3.16e-05 1.62e-04 1.14e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6194689388572101 -3.03e-07 2.93e-05 2.22e-04 3.68e-05 0.1
7 -388.6194689552326622 -1.64e-08 1.37e-05 1.28e-04 5.87e-05 0.1
8 -388.6194690228094828 -6.76e-08 1.08e-05 1.11e-04 4.65e-05 0.1
9 -388.6194690053997078 1.74e-08 6.46e-06 6.74e-05 5.59e-05 0.1
10 -388.6194690364829398 -3.11e-08 3.43e-06 1.69e-05 3.90e-06 0.1
11 -388.6194690374069864 -9.24e-10 1.70e-06 1.33e-05 9.94e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61946903296456 Eh -10574.87337 eV
Components:
Nuclear Repulsion : 484.54020286535928 Eh 13185.00923 eV
Electronic Energy : -873.15967189832384 Eh -23759.88260 eV
One Electron Energy: -1483.29600564982229 Eh -40362.53631 eV
Two Electron Energy: 610.13633375149846 Eh 16602.65370 eV
Virial components:
Potential Energy : -772.46081812538546 Eh -21019.72748 eV
Kinetic Energy : 383.84134909242096 Eh 10444.85411 eV
Virial Ratio : 2.01244816367971
DFT components:
N(Alpha) : 37.000065568107 electrons
N(Beta) : 37.000065568107 electrons
N(Total) : 74.000131136214 electrons
E(X) : -56.305426020783 Eh
E(C) : -2.424533950518 Eh
E(XC) : -58.729959971300 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.2405e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3302e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6956e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1394e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.9433e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8622e-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: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022965180
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.642434213105
------------------------- --------------------
************************************************************
* 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 C : 0.000342030 0.000004470 0.000001822
2 C : 0.000269887 0.000077164 -0.000155901
3 C : 0.000235314 0.000135603 0.000149132
4 C : -0.000021345 0.000212057 -0.000037421
5 C : -0.000173151 -0.000135357 -0.000356653
6 C : -0.000318690 -0.000312088 -0.000255757
7 C : -0.000395432 -0.000213615 0.000056488
8 C : -0.000359168 0.000038457 0.000289990
9 C : -0.000120159 0.000292998 0.000277231
10 C : 0.000341811 -0.000196610 -0.000041867
11 H : 0.000089193 0.000006376 0.000009681
12 H : 0.000084762 0.000059714 -0.000050844
13 H : 0.000099565 -0.000011320 -0.000042948
14 H : 0.000075585 -0.000027407 0.000066471
15 H : 0.000063152 0.000053793 0.000058804
16 H : -0.000002982 0.000102415 -0.000045474
17 H : -0.000045968 -0.000053465 -0.000143962
18 H : -0.000051958 -0.000087420 -0.000072934
19 H : -0.000091270 -0.000060041 0.000021983
20 H : -0.000080153 0.000011030 0.000092148
21 H : -0.000053359 0.000125901 0.000066118
22 H : -0.000022504 0.000067755 0.000119869
23 H : 0.000078945 -0.000057305 -0.000011695
24 H : 0.000055896 -0.000033104 0.000005719
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 ... 0.0013226159
RMS gradient ... 0.0001558718
MAX gradient ... 0.0003954323
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001038689 0.000472502 0.000024765
2 C : -0.002431665 0.000476170 0.001777844
3 C : 0.002660611 0.000346374 -0.001376550
4 C : -0.002413574 0.000385395 -0.002908531
5 C : 0.003490892 0.002718618 0.000818829
6 C : -0.000675728 -0.002189323 -0.003110907
7 C : -0.003300605 -0.002564831 0.000474873
8 C : 0.000655180 0.003371856 0.002379852
9 C : 0.000939163 0.000822319 0.002643529
10 C : 0.002338353 -0.003858642 -0.001165793
11 H : -0.000539998 0.000840099 0.000356384
12 H : 0.000947941 0.000094092 -0.000441694
13 H : 0.000577877 -0.000174112 -0.000352208
14 H : 0.000039739 0.000036544 -0.000284150
15 H : -0.000423848 0.000408795 0.000626127
16 H : 0.000628769 -0.000434726 0.000190472
17 H : -0.000640547 -0.001014586 -0.000095138
18 H : -0.000193021 -0.000396677 0.000155423
19 H : -0.000400551 -0.000204158 -0.000184628
20 H : -0.000323972 -0.000396438 -0.000253976
21 H : 0.000015402 -0.000657182 0.000368052
22 H : -0.000654669 0.000034350 -0.000051305
23 H : -0.001565675 0.000559354 -0.000369994
24 H : 0.000231237 0.001324207 0.000778724
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0008412075 -0.0003221730 0.0006453630
Norm of the Cartesian gradient ... 0.0121421351
RMS gradient ... 0.0014309643
MAX gradient ... 0.0038586417
-------
TIMINGS
-------
Total SCF gradient time .... 0.800 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.7%)
RI-J Coulomb gradient .... 0.214 sec ( 26.7%)
XC gradient .... 0.506 sec ( 63.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.642434213 Eh
Current gradient norm .... 0.012142135 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 .... 0.992959715
Lowest eigenvalues of augmented Hessian:
-0.000435280 0.010754261 0.011389345 0.014513273 0.016135308
Length of the computed step .... 0.119292390
The final length of the internal step .... 0.119292390
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0111240727
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0271275536 RMS(Int)= 0.0111206156
done
Storing new coordinates .... done
The predicted energy change is .... -0.000220737
Previously predicted energy change .... -0.000930158
Actually observed energy change .... -0.001152542
Ratio of predicted to observed change .... 1.239081588
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0011525416 0.0000050000 NO
RMS gradient 0.0008938265 0.0001000000 NO
MAX gradient 0.0040430312 0.0003000000 NO
RMS step 0.0111240727 0.0020000000 NO
MAX step 0.0342313918 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0052 Max(Angles) 0.94
Max(Dihed) 1.96 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5062 0.001364 -0.0041 1.5021
2. B(C 2,C 1) 1.5350 0.000003 0.0023 1.5373
3. B(C 3,C 2) 1.5559 0.002399 -0.0052 1.5506
4. B(C 4,C 3) 1.5115 0.000258 0.0020 1.5135
5. B(C 5,C 4) 1.3564 0.003329 -0.0017 1.3547
6. B(C 6,C 5) 1.4690 0.003015 -0.0050 1.4640
7. B(C 7,C 6) 1.3561 0.004043 -0.0015 1.3545
8. B(C 8,C 7) 1.5074 0.001278 0.0000 1.5075
9. B(C 8,C 3) 1.5692 0.003081 -0.0017 1.5675
10. B(C 9,C 0) 1.3464 0.002317 -0.0019 1.3445
11. B(H 10,C 0) 1.1080 0.000607 -0.0003 1.1077
12. B(H 11,C 1) 1.1163 0.000333 -0.0006 1.1157
13. B(H 12,C 1) 1.1106 0.000218 -0.0000 1.1106
14. B(H 13,C 2) 1.1120 -0.000185 0.0000 1.1120
15. B(H 14,C 2) 1.1142 0.000571 -0.0004 1.1138
16. B(H 15,C 3) 1.1142 -0.000397 0.0006 1.1148
17. B(H 16,C 4) 1.1022 -0.000039 -0.0003 1.1019
18. B(H 17,C 5) 1.1018 0.000241 0.0000 1.1018
19. B(H 18,C 6) 1.1016 0.000407 -0.0003 1.1013
20. B(H 19,C 7) 1.1027 -0.000093 -0.0002 1.1026
21. B(H 20,C 8) 1.1126 -0.000640 0.0008 1.1134
22. B(H 21,C 8) 1.1136 -0.000405 0.0006 1.1142
23. B(H 22,C 9) 1.1036 0.000371 -0.0000 1.1036
24. B(H 23,C 9) 1.1014 0.000369 -0.0003 1.1011
25. A(C 9,C 0,H 10) 119.30 0.001060 -0.45 118.85
26. A(C 1,C 0,C 9) 125.33 -0.000314 0.39 125.72
27. A(C 1,C 0,H 10) 115.37 -0.000744 0.05 115.42
28. A(C 2,C 1,H 12) 110.78 0.000274 -0.31 110.47
29. A(C 2,C 1,H 11) 108.97 0.000497 -0.61 108.37
30. A(C 0,C 1,H 11) 108.61 -0.000933 0.60 109.21
31. A(H 11,C 1,H 12) 106.28 -0.000074 0.08 106.36
32. A(C 0,C 1,H 12) 108.88 -0.000964 0.37 109.25
33. A(C 0,C 1,C 2) 113.07 0.001106 -0.09 112.98
34. A(H 13,C 2,H 14) 106.02 0.000240 0.07 106.09
35. A(C 3,C 2,H 14) 107.46 -0.000877 0.12 107.58
36. A(C 1,C 2,C 3) 115.84 0.001719 -0.21 115.63
37. A(C 1,C 2,H 14) 109.22 0.000083 -0.46 108.76
38. A(C 3,C 2,H 13) 108.63 -0.000630 0.27 108.90
39. A(C 1,C 2,H 13) 109.22 -0.000643 0.25 109.47
40. A(C 2,C 3,C 4) 111.10 0.000164 0.11 111.21
41. A(C 2,C 3,H 15) 105.48 -0.000707 0.57 106.05
42. A(C 8,C 3,H 15) 108.46 0.000521 -0.25 108.21
43. A(C 4,C 3,C 8) 114.00 -0.000066 0.02 114.02
44. A(C 2,C 3,C 8) 110.37 -0.000049 -0.00 110.37
45. A(C 4,C 3,H 15) 106.98 0.000103 -0.42 106.56
46. A(C 5,C 4,H 16) 118.69 -0.001624 0.66 119.34
47. A(C 3,C 4,H 16) 117.42 0.000814 -0.27 117.15
48. A(C 3,C 4,C 5) 123.89 0.000813 -0.39 123.50
49. A(C 6,C 5,H 17) 118.49 -0.000150 0.04 118.53
50. A(C 4,C 5,H 17) 120.06 0.000539 -0.30 119.77
51. A(C 4,C 5,C 6) 121.45 -0.000390 0.26 121.71
52. A(C 5,C 6,H 18) 118.90 0.000236 -0.04 118.86
53. A(C 5,C 6,C 7) 120.55 -0.000834 0.26 120.81
54. A(C 7,C 6,H 18) 120.55 0.000599 -0.22 120.33
55. A(C 6,C 7,C 8) 123.05 0.000294 -0.38 122.68
56. A(C 8,C 7,H 19) 117.11 0.000420 -0.03 117.08
57. A(C 6,C 7,H 19) 119.83 -0.000713 0.41 120.24
58. A(C 3,C 8,C 7) 116.72 0.000242 0.13 116.85
59. A(H 20,C 8,H 21) 103.78 -0.000030 -0.10 103.68
60. A(C 7,C 8,H 21) 108.12 -0.000447 -0.07 108.04
61. A(C 3,C 8,H 21) 109.48 0.000589 -0.40 109.08
62. A(C 7,C 8,H 20) 107.87 -0.000514 0.28 108.16
63. A(C 3,C 8,H 20) 110.07 0.000111 0.15 110.21
64. A(H 22,C 9,H 23) 118.35 0.002195 -0.94 117.41
65. A(C 0,C 9,H 23) 121.12 -0.000935 0.47 121.59
66. A(C 0,C 9,H 22) 120.53 -0.001260 0.47 121.00
67. D(C 2,C 1,C 0,C 9) 119.62 -0.000120 -0.07 119.55
68. D(H 11,C 1,C 0,H 10) 61.59 0.000421 -0.30 61.29
69. D(C 2,C 1,C 0,H 10) -59.50 -0.000275 0.08 -59.42
70. D(H 11,C 1,C 0,C 9) -119.30 0.000575 -0.45 -119.74
71. D(H 12,C 1,C 0,C 9) -3.97 -0.000528 0.13 -3.84
72. D(C 3,C 2,C 1,H 11) 55.50 0.000393 -1.56 53.95
73. D(H 13,C 2,C 1,H 12) 61.92 -0.000071 -0.69 61.23
74. D(C 3,C 2,C 1,C 0) 176.38 0.000284 -1.28 175.11
75. D(H 13,C 2,C 1,C 0) -60.61 0.000184 -0.87 -61.48
76. D(H 13,C 2,C 1,H 11) 178.51 0.000294 -1.15 177.36
77. D(C 3,C 2,C 1,H 12) -61.08 0.000029 -1.10 -62.18
78. D(C 4,C 3,C 2,H 14) -175.74 0.000478 -1.02 -176.76
79. D(C 8,C 3,C 2,C 1) -170.67 -0.000120 -0.24 -170.91
80. D(C 4,C 3,C 2,C 1) 61.86 -0.000120 -0.35 61.51
81. D(C 4,C 3,C 2,H 13) -61.45 -0.000003 -0.74 -62.19
82. D(C 8,C 3,C 2,H 14) -48.27 0.000478 -0.91 -49.18
83. D(C 8,C 3,C 2,H 13) 66.02 -0.000004 -0.63 65.38
84. D(C 5,C 4,C 3,H 15) -125.49 -0.000224 -0.99 -126.48
85. D(C 5,C 4,C 3,C 8) -5.60 0.000458 -1.59 -7.18
86. D(C 5,C 4,C 3,C 2) 119.87 0.000474 -1.48 118.39
87. D(H 16,C 4,C 3,C 8) 175.34 0.000355 -1.51 173.84
88. D(H 16,C 4,C 3,C 2) -59.19 0.000370 -1.40 -60.59
89. D(H 17,C 5,C 4,H 16) 0.43 0.000097 -0.12 0.31
90. D(H 17,C 5,C 4,C 3) -178.61 -0.000030 -0.04 -178.65
91. D(C 6,C 5,C 4,H 16) -179.45 0.000050 0.10 -179.35
92. D(C 6,C 5,C 4,C 3) 1.51 -0.000077 0.19 1.69
93. D(H 18,C 6,C 5,H 17) 1.13 -0.000158 0.78 1.90
94. D(H 18,C 6,C 5,C 4) -178.99 -0.000110 0.56 -178.43
95. D(C 7,C 6,C 5,H 17) -178.21 -0.000239 1.02 -177.18
96. D(C 7,C 6,C 5,C 4) 1.68 -0.000191 0.81 2.48
97. D(C 8,C 7,C 6,C 5) -0.08 0.000048 -0.25 -0.33
98. D(H 19,C 7,C 6,H 18) 0.19 0.000093 -0.06 0.13
99. D(H 19,C 7,C 6,C 5) 179.51 0.000172 -0.31 179.19
100. D(C 8,C 7,C 6,H 18) -179.40 -0.000031 0.00 -179.40
101. D(H 21,C 8,C 7,C 6) -128.12 -0.000235 -0.69 -128.81
102. D(H 20,C 8,C 7,H 19) -59.36 0.000143 -0.62 -59.99
103. D(C 3,C 8,C 7,H 19) 176.17 0.000244 -1.13 175.04
104. D(C 3,C 8,C 7,C 6) -4.24 0.000360 -1.19 -5.43
105. D(H 20,C 8,C 3,H 15) 2.34 0.000302 0.67 3.01
106. D(H 20,C 8,C 3,C 4) -116.71 -0.000148 1.37 -115.35
107. D(H 20,C 8,C 3,C 2) 117.44 -0.000276 1.20 118.64
108. D(H 20,C 8,C 7,C 6) 120.23 0.000260 -0.68 119.55
109. D(C 7,C 8,C 3,H 15) 125.69 -0.000116 1.26 126.95
110. D(C 7,C 8,C 3,C 4) 6.63 -0.000566 1.96 8.59
111. D(C 7,C 8,C 3,C 2) -119.22 -0.000694 1.80 -117.42
112. D(H 23,C 9,C 0,H 10) -0.76 -0.000015 0.07 -0.69
113. D(H 23,C 9,C 0,C 1) -179.84 -0.000160 0.22 -179.62
114. D(H 22,C 9,C 0,H 10) 179.51 -0.000004 0.06 179.57
115. D(H 22,C 9,C 0,C 1) 0.42 -0.000149 0.21 0.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.350 %)
Internal coordinates : 0.000 s ( 0.350 %)
B/P matrices and projection : 0.001 s (19.577 %)
Hessian update/contruction : 0.000 s ( 4.864 %)
Making the step : 0.001 s (14.591 %)
Converting the step to Cartesian: 0.000 s ( 1.452 %)
Storing new data : 0.000 s ( 0.402 %)
Checking convergence : 0.000 s ( 0.437 %)
Final printing : 0.003 s (57.978 %)
Total time : 0.006 s
Time for energy+gradient : 5.263 s
Time for complete geometry iter : 5.923 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.154369 -0.010415 -0.217698
C 1.774304 0.239901 -0.755473
C 0.715892 0.382569 0.350236
C -0.709354 0.759610 -0.130299
C -1.276314 -0.300496 -1.049718
C -2.397025 -1.009003 -0.771763
C -3.175875 -0.770543 0.444793
C -2.824308 0.208114 1.312903
C -1.626608 1.097188 1.095013
C 3.910558 -1.093228 -0.469487
H 3.552131 0.774483 0.455217
H 1.780417 1.177815 -1.359654
H 1.499085 -0.579321 -1.452974
H 0.660895 -0.561906 0.934695
H 1.048745 1.169036 1.065186
H -0.593379 1.683121 -0.743819
H -0.725730 -0.504324 -1.982207
H -2.743401 -1.783116 -1.475156
H -4.064912 -1.391509 0.637092
H -3.425081 0.388344 2.219667
H -1.982776 2.150083 1.030315
H -1.012648 1.083360 2.024634
H 3.546470 -1.899828 -1.128830
H 4.914548 -1.209933 -0.032672
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.960893 -0.019682 -0.411390
1 C 6.0000 0 12.011 3.352948 0.453346 -1.427637
2 C 6.0000 0 12.011 1.352840 0.722950 0.661849
3 C 6.0000 0 12.011 -1.340485 1.435456 -0.246230
4 C 6.0000 0 12.011 -2.411884 -0.567854 -1.983680
5 C 6.0000 0 12.011 -4.529721 -1.906739 -1.458420
6 C 6.0000 0 12.011 -6.001534 -1.456116 0.840537
7 C 6.0000 0 12.011 -5.337169 0.393278 2.481028
8 C 6.0000 0 12.011 -3.073843 2.073384 2.069274
9 C 6.0000 0 12.011 7.389884 -2.065901 -0.887202
10 H 1.0000 0 1.008 6.712554 1.463561 0.860235
11 H 1.0000 0 1.008 3.364500 2.225748 -2.569373
12 H 1.0000 0 1.008 2.832860 -1.094759 -2.745722
13 H 1.0000 0 1.008 1.248910 -1.061848 1.766317
14 H 1.0000 0 1.008 1.981841 2.209158 2.012910
15 H 1.0000 0 1.008 -1.121323 3.180637 -1.405615
16 H 1.0000 0 1.008 -1.371430 -0.953035 -3.745828
17 H 1.0000 0 1.008 -5.184276 -3.369602 -2.787641
18 H 1.0000 0 1.008 -7.681570 -2.629572 1.203929
19 H 1.0000 0 1.008 -6.472464 0.733865 4.194562
20 H 1.0000 0 1.008 -3.746905 4.063068 1.947013
21 H 1.0000 0 1.008 -1.913628 2.047254 3.826003
22 H 1.0000 0 1.008 6.701857 -3.590154 -2.133179
23 H 1.0000 0 1.008 9.287150 -2.286441 -0.061741
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502144870457 0.00000000 0.00000000
C 2 1 0 1.537263971060 112.98633731 0.00000000
C 3 2 1 1.550612923940 115.62649692 175.10843363
C 4 3 2 1.513472727845 111.23933549 61.52196046
C 5 4 3 1.354708246769 123.47619851 118.40268999
C 6 5 4 1.464061983149 121.69507444 1.70722891
C 7 6 5 1.354616226171 120.80512077 2.48323982
C 8 7 6 1.507452961291 122.66117024 359.67394207
C 1 2 3 1.344508352544 125.72387026 119.55612143
H 1 2 3 1.107743340984 115.42277098 300.58936504
H 2 1 3 1.115686315735 109.20350927 120.68919737
H 2 1 3 1.110574976457 109.24450042 236.61291203
H 3 2 1 1.112046985200 109.46654261 298.51711399
H 3 2 1 1.113766917671 108.75287452 54.01111948
H 4 3 2 1.114777366397 106.04355498 306.06555821
H 5 4 3 1.101918487493 117.15964917 299.41954185
H 6 5 4 1.101812061113 119.77080780 181.35966331
H 7 6 5 1.101346809246 118.86061541 181.56596719
H 8 7 6 1.102556125380 120.24715904 179.19922738
H 9 8 7 1.113387087751 108.17839215 119.55862990
H 9 8 7 1.114150953598 108.05333960 231.20309953
H 10 1 2 1.103583285992 120.99504860 0.63659283
H 10 1 2 1.101100794487 121.59371304 180.37902606
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.838642418639 0.00000000 0.00000000
C 2 1 0 2.905007900848 112.98633731 0.00000000
C 3 2 1 2.930233765965 115.62649692 175.10843363
C 4 3 2 2.860048966786 111.23933549 61.52196046
C 5 4 3 2.560027577758 123.47619851 118.40268999
C 6 5 4 2.766676191238 121.69507444 1.70722891
C 7 6 5 2.559853684028 120.80512077 2.48323982
C 8 7 6 2.848673256608 122.66117024 359.67394207
C 1 2 3 2.540752571077 125.72387026 119.55612143
H 1 2 3 2.093331541135 115.42277098 300.58936504
H 2 1 3 2.108341588103 109.20350927 120.68919737
H 2 1 3 2.098682556690 109.24450042 236.61291203
H 3 2 1 2.101464250082 109.46654261 298.51711399
H 3 2 1 2.104714451419 108.75287452 54.01111948
H 4 3 2 2.106623922784 106.04355498 306.06555821
H 5 4 3 2.082324163267 117.15964917 299.41954185
H 6 5 4 2.082123046555 119.77080780 181.35966331
H 7 6 5 2.081243847943 118.86061541 181.56596719
H 8 7 6 2.083529124245 120.24715904 179.19922738
H 9 8 7 2.103996676893 108.17839215 119.55862990
H 9 8 7 2.105440174148 108.05333960 231.20309953
H 10 1 2 2.085470176497 120.99504860 0.63659283
H 10 1 2 2.080778947424 121.59371304 180.37902606
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4654
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11598
la=0 lb=0: 1547 shell pairs
la=1 lb=0: 1756 shell pairs
la=1 lb=1: 522 shell pairs
la=2 lb=0: 500 shell pairs
la=2 lb=1: 286 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.56
MB left = 4086.44
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.154572021522 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.131e-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 ... 104831
Total number of batches ... 1652
Average number of points per batch ... 63
Average number of grid points per atom ... 4368
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: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6189929669596381 0.00e+00 3.13e-04 1.69e-03 6.41e-03 0.700 0.2
2 -388.6191951351609646 -2.02e-04 2.94e-04 1.63e-03 5.04e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6193523596882073 -1.57e-04 2.33e-04 1.29e-03 3.70e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6194642125618088 -1.12e-04 5.77e-04 3.18e-03 2.65e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -388.6197273614979508 -2.63e-04 4.95e-05 3.03e-04 7.03e-05 0.1
6 -388.6197276102192859 -2.49e-07 1.83e-05 1.26e-04 3.48e-05 0.1
7 -388.6197276166170127 -6.40e-09 1.19e-05 9.47e-05 5.41e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61972765575371 Eh -10574.88041 eV
Components:
Nuclear Repulsion : 485.15457202152237 Eh 13201.72707 eV
Electronic Energy : -873.77429967727608 Eh -23776.60747 eV
One Electron Energy: -1484.51637893714314 Eh -40395.74435 eV
Two Electron Energy: 610.74207925986707 Eh 16619.13688 eV
Virial components:
Potential Energy : -772.49291977082657 Eh -21020.60101 eV
Kinetic Energy : 383.87319211507287 Eh 10445.72061 eV
Virial Ratio : 2.01236485286854
DFT components:
N(Alpha) : 37.000063906594 electrons
N(Beta) : 37.000063906594 electrons
N(Total) : 74.000127813188 electrons
E(X) : -56.312904362187 Eh
E(C) : -2.425151448272 Eh
E(XC) : -58.738055810459 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.3977e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.4743e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1918e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6530e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.4115e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1501e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023008400
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.642736055516
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000342881 0.000004408 0.000001482
2 C : 0.000270496 0.000073142 -0.000156637
3 C : 0.000239126 0.000133775 0.000148971
4 C : -0.000021962 0.000214069 -0.000038311
5 C : -0.000175070 -0.000129056 -0.000361047
6 C : -0.000322926 -0.000309409 -0.000256744
7 C : -0.000396332 -0.000216974 0.000058306
8 C : -0.000359656 0.000035303 0.000293642
9 C : -0.000121187 0.000294087 0.000276984
10 C : 0.000343541 -0.000195251 -0.000039147
11 H : 0.000089600 0.000006430 0.000009259
12 H : 0.000085584 0.000058313 -0.000051403
13 H : 0.000099741 -0.000013234 -0.000042937
14 H : 0.000076750 -0.000028795 0.000066921
15 H : 0.000064047 0.000053127 0.000058629
16 H : -0.000003287 0.000103217 -0.000045241
17 H : -0.000045949 -0.000050404 -0.000145812
18 H : -0.000053023 -0.000086843 -0.000073809
19 H : -0.000090657 -0.000061432 0.000022737
20 H : -0.000079802 0.000009912 0.000093446
21 H : -0.000053668 0.000126499 0.000066130
22 H : -0.000022637 0.000068673 0.000119428
23 H : 0.000078286 -0.000056826 -0.000010923
24 H : 0.000056103 -0.000032731 0.000006077
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 ... 0.0013277390
RMS gradient ... 0.0001564755
MAX gradient ... 0.0003963317
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000370607 -0.000961508 -0.001017428
2 C : 0.000851729 0.001126328 0.001443484
3 C : 0.000024511 -0.000056514 -0.000635978
4 C : 0.000115044 -0.000008057 -0.001206530
5 C : 0.001630411 0.000632812 -0.000794730
6 C : -0.001065099 -0.000238478 0.000227155
7 C : -0.000460978 -0.001748016 -0.001363771
8 C : -0.000963169 0.001699069 0.002185134
9 C : 0.000494824 0.000294825 0.000975264
10 C : 0.001115368 -0.000733141 0.000120380
11 H : -0.000286984 0.000399519 0.000218954
12 H : -0.000022928 -0.000003349 -0.000108824
13 H : 0.000018838 -0.000134432 -0.000115526
14 H : 0.000069776 0.000054369 -0.000039834
15 H : -0.000071823 0.000301907 0.000011574
16 H : -0.000333547 -0.000219683 -0.000327973
17 H : -0.000115123 -0.000434988 0.000115532
18 H : 0.000095029 -0.000154882 -0.000032627
19 H : -0.000202235 0.000055988 -0.000053948
20 H : -0.000072938 -0.000055976 -0.000143321
21 H : 0.000278782 -0.000122326 0.000512109
22 H : -0.000208480 -0.000209473 0.000047672
23 H : -0.000547897 0.000180075 -0.000134155
24 H : 0.000027497 0.000335932 0.000117384
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0007424317 -0.0002473486 0.0005637696
Norm of the Cartesian gradient ... 0.0056335416
RMS gradient ... 0.0006639192
MAX gradient ... 0.0021851339
-------
TIMINGS
-------
Total SCF gradient time .... 0.682 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.7%)
RI-J Coulomb gradient .... 0.141 sec ( 20.7%)
XC gradient .... 0.470 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.642736056 Eh
Current gradient norm .... 0.005633542 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 .... 0.985014927
Lowest eigenvalues of augmented Hessian:
-0.000288275 0.007629327 0.011261436 0.011457795 0.016194866
Length of the computed step .... 0.175092887
The final length of the internal step .... 0.175092887
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0163274959
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0412245619 RMS(Int)= 0.0163214048
done
Storing new coordinates .... done
The predicted energy change is .... -0.000148556
Previously predicted energy change .... -0.000220737
Actually observed energy change .... -0.000301842
Ratio of predicted to observed change .... 1.367429218
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003018424 0.0000050000 NO
RMS gradient 0.0004395956 0.0001000000 NO
MAX gradient 0.0022836338 0.0003000000 NO
RMS step 0.0163274959 0.0020000000 NO
MAX step 0.0508027427 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0037 Max(Angles) 0.71
Max(Dihed) 2.91 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5021 -0.000174 -0.0019 1.5002
2. B(C 2,C 1) 1.5373 0.000147 0.0014 1.5386
3. B(C 3,C 2) 1.5506 0.000577 -0.0037 1.5469
4. B(C 4,C 3) 1.5135 0.000282 0.0010 1.5145
5. B(C 5,C 4) 1.3547 0.001482 -0.0020 1.3527
6. B(C 6,C 5) 1.4641 0.000407 -0.0031 1.4610
7. B(C 7,C 6) 1.3546 0.002284 -0.0024 1.3522
8. B(C 8,C 7) 1.5075 0.001049 -0.0014 1.5061
9. B(C 8,C 3) 1.5674 0.001928 -0.0036 1.5638
10. B(C 9,C 0) 1.3445 0.000501 -0.0014 1.3432
11. B(H 10,C 0) 1.1077 0.000309 -0.0006 1.1072
12. B(H 11,C 1) 1.1157 0.000052 -0.0004 1.1153
13. B(H 12,C 1) 1.1106 0.000174 -0.0004 1.1102
14. B(H 13,C 2) 1.1120 -0.000074 0.0001 1.1121
15. B(H 14,C 2) 1.1138 0.000199 -0.0005 1.1133
16. B(H 15,C 3) 1.1148 -0.000034 0.0003 1.1151
17. B(H 16,C 4) 1.1019 -0.000077 -0.0001 1.1018
18. B(H 17,C 5) 1.1018 0.000097 -0.0001 1.1017
19. B(H 18,C 6) 1.1013 0.000121 -0.0002 1.1011
20. B(H 19,C 7) 1.1026 -0.000085 0.0000 1.1026
21. B(H 20,C 8) 1.1134 -0.000227 0.0009 1.1142
22. B(H 21,C 8) 1.1142 -0.000076 0.0004 1.1145
23. B(H 22,C 9) 1.1036 0.000132 -0.0001 1.1034
24. B(H 23,C 9) 1.1011 0.000037 -0.0001 1.1010
25. A(C 9,C 0,H 10) 118.85 0.000109 -0.30 118.54
26. A(C 1,C 0,C 9) 125.72 0.000675 0.11 125.83
27. A(C 1,C 0,H 10) 115.42 -0.000784 0.19 115.62
28. A(C 2,C 1,H 12) 110.46 -0.000188 -0.12 110.34
29. A(C 2,C 1,H 11) 108.38 -0.000198 -0.36 108.01
30. A(C 0,C 1,H 11) 109.20 -0.000064 0.31 109.51
31. A(H 11,C 1,H 12) 106.34 0.000038 0.07 106.42
32. A(C 0,C 1,H 12) 109.24 -0.000448 0.33 109.58
33. A(C 0,C 1,C 2) 112.99 0.000819 -0.23 112.76
34. A(H 13,C 2,H 14) 106.09 0.000276 -0.02 106.07
35. A(C 3,C 2,H 14) 107.57 -0.000495 0.20 107.77
36. A(C 1,C 2,C 3) 115.63 0.000979 -0.29 115.34
37. A(C 1,C 2,H 14) 108.75 -0.000308 -0.19 108.56
38. A(C 3,C 2,H 13) 108.90 -0.000332 0.18 109.09
39. A(C 1,C 2,H 13) 109.47 -0.000170 0.13 109.60
40. A(C 2,C 3,C 4) 111.24 0.000474 -0.06 111.18
41. A(C 2,C 3,H 15) 106.04 -0.000050 0.35 106.40
42. A(C 8,C 3,H 15) 108.22 0.000249 -0.19 108.03
43. A(C 4,C 3,C 8) 113.99 0.000090 -0.04 113.95
44. A(C 2,C 3,C 8) 110.37 -0.000492 0.13 110.50
45. A(C 4,C 3,H 15) 106.55 -0.000276 -0.19 106.37
46. A(C 5,C 4,H 16) 119.36 -0.000257 0.46 119.82
47. A(C 3,C 4,H 16) 117.16 0.000493 -0.26 116.90
48. A(C 3,C 4,C 5) 123.48 -0.000236 -0.20 123.27
49. A(C 6,C 5,H 17) 118.53 -0.000191 0.07 118.60
50. A(C 4,C 5,H 17) 119.77 -0.000297 -0.11 119.66
51. A(C 4,C 5,C 6) 121.70 0.000488 0.04 121.73
52. A(C 5,C 6,H 18) 118.86 0.000012 -0.01 118.85
53. A(C 5,C 6,C 7) 120.81 0.000039 0.12 120.92
54. A(C 7,C 6,H 18) 120.33 -0.000050 -0.11 120.22
55. A(C 6,C 7,C 8) 122.66 -0.000654 -0.13 122.53
56. A(C 8,C 7,H 19) 117.09 0.000440 -0.09 117.00
57. A(C 6,C 7,H 19) 120.25 0.000214 0.22 120.47
58. A(C 3,C 8,C 7) 116.80 0.000323 -0.01 116.79
59. A(H 20,C 8,H 21) 103.68 0.000148 -0.11 103.57
60. A(C 7,C 8,H 21) 108.05 -0.000411 0.04 108.09
61. A(C 3,C 8,H 21) 109.09 0.000172 -0.29 108.80
62. A(C 7,C 8,H 20) 108.18 -0.000345 0.27 108.45
63. A(C 3,C 8,H 20) 110.21 0.000086 0.09 110.30
64. A(H 22,C 9,H 23) 117.41 0.000638 -0.71 116.70
65. A(C 0,C 9,H 23) 121.59 -0.000081 0.31 121.90
66. A(C 0,C 9,H 22) 121.00 -0.000557 0.40 121.40
67. D(C 2,C 1,C 0,C 9) 119.56 -0.000062 -0.18 119.38
68. D(H 11,C 1,C 0,H 10) 61.28 0.000160 -0.46 60.81
69. D(C 2,C 1,C 0,H 10) -59.41 -0.000082 -0.09 -59.50
70. D(H 11,C 1,C 0,C 9) -119.75 0.000180 -0.56 -120.31
71. D(H 12,C 1,C 0,C 9) -3.83 -0.000060 -0.11 -3.94
72. D(C 3,C 2,C 1,H 11) 53.95 -0.000112 -1.39 52.56
73. D(H 13,C 2,C 1,H 12) 61.23 0.000204 -1.07 60.16
74. D(C 3,C 2,C 1,C 0) 175.11 0.000197 -1.41 173.70
75. D(H 13,C 2,C 1,C 0) -61.48 0.000341 -1.25 -62.73
76. D(H 13,C 2,C 1,H 11) 177.36 0.000032 -1.23 176.13
77. D(C 3,C 2,C 1,H 12) -62.18 0.000060 -1.23 -63.41
78. D(C 4,C 3,C 2,H 14) -176.75 0.000055 -1.21 -177.96
79. D(C 8,C 3,C 2,C 1) -170.92 0.000276 -0.90 -171.82
80. D(C 4,C 3,C 2,C 1) 61.52 0.000174 -0.91 60.62
81. D(C 4,C 3,C 2,H 13) -62.18 -0.000048 -1.03 -63.22
82. D(C 8,C 3,C 2,H 14) -49.19 0.000156 -1.20 -50.39
83. D(C 8,C 3,C 2,H 13) 65.37 0.000053 -1.03 64.34
84. D(C 5,C 4,C 3,H 15) -126.46 0.000158 -1.90 -128.36
85. D(C 5,C 4,C 3,C 8) -7.16 0.000334 -2.28 -9.44
86. D(C 5,C 4,C 3,C 2) 118.40 0.000131 -2.18 116.22
87. D(H 16,C 4,C 3,C 8) 173.86 0.000337 -2.17 171.68
88. D(H 16,C 4,C 3,C 2) -60.58 0.000135 -2.07 -62.65
89. D(H 17,C 5,C 4,H 16) 0.32 -0.000021 -0.06 0.26
90. D(H 17,C 5,C 4,C 3) -178.64 -0.000025 0.05 -178.59
91. D(C 6,C 5,C 4,H 16) -179.33 -0.000066 0.09 -179.24
92. D(C 6,C 5,C 4,C 3) 1.71 -0.000070 0.20 1.91
93. D(H 18,C 6,C 5,H 17) 1.91 -0.000134 1.06 2.96
94. D(H 18,C 6,C 5,C 4) -178.43 -0.000089 0.91 -177.53
95. D(C 7,C 6,C 5,H 17) -177.17 -0.000193 1.37 -175.80
96. D(C 7,C 6,C 5,C 4) 2.48 -0.000148 1.22 3.71
97. D(C 8,C 7,C 6,C 5) -0.33 0.000089 -0.31 -0.64
98. D(H 19,C 7,C 6,H 18) 0.13 0.000070 -0.13 -0.00
99. D(H 19,C 7,C 6,C 5) 179.20 0.000130 -0.45 178.75
100. D(C 8,C 7,C 6,H 18) -179.40 0.000029 0.01 -179.39
101. D(H 21,C 8,C 7,C 6) -128.80 0.000065 -1.47 -130.27
102. D(H 20,C 8,C 7,H 19) -59.98 0.000219 -1.35 -61.33
103. D(C 3,C 8,C 7,H 19) 175.04 0.000152 -1.70 173.35
104. D(C 3,C 8,C 7,C 6) -5.42 0.000191 -1.83 -7.25
105. D(H 20,C 8,C 3,H 15) 3.02 -0.000301 2.08 5.10
106. D(H 20,C 8,C 3,C 4) -115.33 -0.000181 2.47 -112.86
107. D(H 20,C 8,C 3,C 2) 118.65 -0.000486 2.47 121.12
108. D(H 20,C 8,C 7,C 6) 119.56 0.000258 -1.49 118.07
109. D(C 7,C 8,C 3,H 15) 126.96 -0.000447 2.53 129.49
110. D(C 7,C 8,C 3,C 4) 8.62 -0.000326 2.91 11.53
111. D(C 7,C 8,C 3,C 2) -117.41 -0.000632 2.91 -114.49
112. D(H 23,C 9,C 0,H 10) -0.69 -0.000055 0.14 -0.55
113. D(H 23,C 9,C 0,C 1) -179.62 -0.000067 0.23 -179.39
114. D(H 22,C 9,C 0,H 10) 179.57 -0.000032 0.09 179.66
115. D(H 22,C 9,C 0,C 1) 0.64 -0.000044 0.18 0.82
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.723 %)
Internal coordinates : 0.000 s ( 0.937 %)
B/P matrices and projection : 0.002 s (29.645 %)
Hessian update/contruction : 0.000 s ( 3.913 %)
Making the step : 0.001 s (10.950 %)
Converting the step to Cartesian: 0.000 s ( 1.184 %)
Storing new data : 0.000 s ( 0.280 %)
Checking convergence : 0.000 s ( 0.378 %)
Final printing : 0.003 s (51.973 %)
Total time : 0.006 s
Time for energy+gradient : 4.961 s
Time for complete geometry iter : 5.599 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.140223 -0.016027 -0.219517
C 1.760472 0.220619 -0.758963
C 0.706660 0.379943 0.350762
C -0.708283 0.777030 -0.131997
C -1.280838 -0.266506 -1.068292
C -2.385522 -0.992937 -0.782123
C -3.139703 -0.789926 0.452737
C -2.798601 0.188026 1.322192
C -1.629927 1.108397 1.086908
C 3.898612 -1.100703 -0.448393
H 3.540421 0.780292 0.437404
H 1.755925 1.150242 -1.375205
H 1.480301 -0.609410 -1.440975
H 0.639402 -0.561271 0.939351
H 1.055580 1.163184 1.060842
H -0.585494 1.706772 -0.735192
H -0.742917 -0.436516 -2.014755
H -2.737959 -1.754006 -1.496503
H -4.008009 -1.435392 0.657285
H -3.385042 0.348287 2.242024
H -2.012057 2.152263 1.010348
H -1.009756 1.124391 2.012834
H 3.544130 -1.924877 -1.090779
H 4.902383 -1.211872 -0.009989
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.934162 -0.030286 -0.414827
1 C 6.0000 0 12.011 3.326809 0.416910 -1.434232
2 C 6.0000 0 12.011 1.335394 0.717988 0.662845
3 C 6.0000 0 12.011 -1.338461 1.468374 -0.249439
4 C 6.0000 0 12.011 -2.420433 -0.503624 -2.018780
5 C 6.0000 0 12.011 -4.507983 -1.876379 -1.477999
6 C 6.0000 0 12.011 -5.933178 -1.492743 0.855548
7 C 6.0000 0 12.011 -5.288590 0.355318 2.498580
8 C 6.0000 0 12.011 -3.080117 2.094567 2.053959
9 C 6.0000 0 12.011 7.367310 -2.080027 -0.847340
10 H 1.0000 0 1.008 6.690425 1.474538 0.826574
11 H 1.0000 0 1.008 3.318218 2.173642 -2.598761
12 H 1.0000 0 1.008 2.797364 -1.151618 -2.723048
13 H 1.0000 0 1.008 1.208295 -1.060648 1.775116
14 H 1.0000 0 1.008 1.994756 2.198099 2.004700
15 H 1.0000 0 1.008 -1.106423 3.225331 -1.389312
16 H 1.0000 0 1.008 -1.403910 -0.824895 -3.807335
17 H 1.0000 0 1.008 -5.173992 -3.314591 -2.827981
18 H 1.0000 0 1.008 -7.574039 -2.712498 1.242088
19 H 1.0000 0 1.008 -6.396802 0.658166 4.236811
20 H 1.0000 0 1.008 -3.802237 4.067187 1.909281
21 H 1.0000 0 1.008 -1.908162 2.124791 3.803704
22 H 1.0000 0 1.008 6.697436 -3.637491 -2.061273
23 H 1.0000 0 1.008 9.264162 -2.290107 -0.018877
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.500239134689 0.00000000 0.00000000
C 2 1 0 1.538633326323 112.76110553 0.00000000
C 3 2 1 1.546867881459 115.33940645 173.70533232
C 4 3 2 1.514409121322 111.21640009 60.63085222
C 5 4 3 1.352745794772 123.22895652 116.24191848
C 6 5 4 1.461123290010 121.71454473 1.92378496
C 7 6 5 1.352291253774 120.90846921 3.69921079
C 8 7 6 1.506067548158 122.49530535 359.36037725
C 1 2 3 1.343153400194 125.83110837 119.37814389
H 1 2 3 1.107170374627 115.61520981 300.50747673
H 2 1 3 1.115335587288 109.50526668 120.30312902
H 2 1 3 1.110218418271 109.57536143 236.67966381
H 3 2 1 1.112134504469 109.60276743 297.26726165
H 3 2 1 1.113294347892 108.55498820 52.70233251
H 4 3 2 1.115051960089 106.38798435 305.21491720
H 5 4 3 1.101840860468 116.92464994 297.35824016
H 6 5 4 1.101715361914 119.67166356 181.41568079
H 7 6 5 1.101100588966 118.85465251 182.46637599
H 8 7 6 1.102582111543 120.48652981 178.74912089
H 9 8 7 1.114244048668 108.48899212 118.07483668
H 9 8 7 1.114543103079 108.10535390 229.75560471
H 10 1 2 1.103440388960 121.39868114 0.82049093
H 10 1 2 1.100959823668 121.90271264 180.61229707
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.835041099953 0.00000000 0.00000000
C 2 1 0 2.907595607274 112.76110553 0.00000000
C 3 2 1 2.923156661317 115.33940645 173.70533232
C 4 3 2 2.861818494011 111.21640009 60.63085222
C 5 4 3 2.556319080933 123.22895652 116.24191848
C 6 5 4 2.761122866013 121.71454473 1.92378496
C 7 6 5 2.555460122930 120.90846921 3.69921079
C 8 7 6 2.846055205204 122.49530535 359.36037725
C 1 2 3 2.538192082212 125.83110837 119.37814389
H 1 2 3 2.092248791636 115.61520981 300.50747673
H 2 1 3 2.107678807391 109.50526668 120.30312902
H 2 1 3 2.098008759368 109.57536143 236.67966381
H 3 2 1 2.101629637531 109.60276743 297.26726165
H 3 2 1 2.103821423959 108.55498820 52.70233251
H 4 3 2 2.107142829660 106.38798435 305.21491720
H 5 4 3 2.082177469449 116.92464994 297.35824016
H 6 5 4 2.081940311551 119.67166356 181.41568079
H 7 6 5 2.080778559045 118.85465251 182.46637599
H 8 7 6 2.083578230977 120.48652981 178.74912089
H 9 8 7 2.105616098333 108.48899212 118.07483668
H 9 8 7 2.106181229270 108.10535390 229.75560471
H 10 1 2 2.085200140242 121.39868114 0.82049093
H 10 1 2 2.080512551183 121.90271264 180.61229707
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4658
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11611
la=0 lb=0: 1546 shell pairs
la=1 lb=0: 1759 shell pairs
la=1 lb=1: 523 shell pairs
la=2 lb=0: 500 shell pairs
la=2 lb=1: 287 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.56
MB left = 4086.44
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.055684008073 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.157e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104815
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4367
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: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6182125610317257 0.00e+00 4.61e-04 2.65e-03 1.01e-02 0.700 0.1
2 -388.6186717201606484 -4.59e-04 4.37e-04 2.54e-03 7.80e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6190321256789844 -3.60e-04 3.48e-04 2.00e-03 5.66e-03 0.700 0.1
4 -388.6192894409866199 -2.57e-04 8.65e-04 4.93e-03 4.02e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6198934780217655 -6.04e-04 3.87e-05 2.64e-04 1.13e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6198939796237823 -5.02e-07 3.72e-05 2.71e-04 5.85e-05 0.1
7 -388.6198940731031257 -9.35e-08 1.72e-05 1.22e-04 3.49e-05 0.1
8 -388.6198940789042240 -5.80e-09 1.35e-05 8.55e-05 4.88e-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 : -388.61989411115809 Eh -10574.88494 eV
Components:
Nuclear Repulsion : 486.05568400807311 Eh 13226.24757 eV
Electronic Energy : -874.67557811923120 Eh -23801.13251 eV
One Electron Energy: -1486.31579915098155 Eh -40444.70906 eV
Two Electron Energy: 611.64022103175034 Eh 16643.57656 eV
Virial components:
Potential Energy : -772.52768298582259 Eh -21021.54697 eV
Kinetic Energy : 383.90778887466450 Eh 10446.66203 eV
Virial Ratio : 2.01227405479401
DFT components:
N(Alpha) : 37.000062814048 electrons
N(Beta) : 37.000062814048 electrons
N(Total) : 74.000125628096 electrons
E(X) : -56.320914165248 Eh
E(C) : -2.425850534819 Eh
E(XC) : -58.746764700067 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.8011e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.5515e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3509e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1347e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.8795e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0538e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023074435
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.642968546534
------------------------- --------------------
************************************************************
* 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 C : 0.000344499 0.000003393 0.000000971
2 C : 0.000272889 0.000067948 -0.000158101
3 C : 0.000244174 0.000134547 0.000149008
4 C : -0.000023641 0.000219088 -0.000038685
5 C : -0.000177633 -0.000118338 -0.000365492
6 C : -0.000328076 -0.000307626 -0.000258825
7 C : -0.000396765 -0.000224348 0.000061118
8 C : -0.000360211 0.000029056 0.000297820
9 C : -0.000124705 0.000296578 0.000275984
10 C : 0.000344729 -0.000195954 -0.000035953
11 H : 0.000090110 0.000006408 0.000008825
12 H : 0.000086706 0.000056406 -0.000052119
13 H : 0.000100528 -0.000015655 -0.000043029
14 H : 0.000078670 -0.000029152 0.000067453
15 H : 0.000065468 0.000053160 0.000058921
16 H : -0.000003751 0.000104999 -0.000044445
17 H : -0.000046079 -0.000045541 -0.000148342
18 H : -0.000054174 -0.000086438 -0.000075177
19 H : -0.000089408 -0.000064094 0.000023893
20 H : -0.000079423 0.000007709 0.000095317
21 H : -0.000054736 0.000126863 0.000065623
22 H : -0.000023182 0.000070611 0.000118667
23 H : 0.000077786 -0.000056980 -0.000009996
24 H : 0.000056223 -0.000032640 0.000006565
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 ... 0.0013365035
RMS gradient ... 0.0001575084
MAX gradient ... 0.0003967648
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000902541 -0.001347177 -0.000939212
2 C : 0.002145900 0.000899348 0.000432696
3 C : -0.001499460 0.000210597 0.000000885
4 C : 0.001416839 -0.000327727 0.000240269
5 C : -0.000312472 -0.001139195 -0.000868450
6 C : -0.000679630 0.001238895 0.002007018
7 C : 0.001649943 -0.000126255 -0.001500566
8 C : -0.001606900 -0.000151767 0.000320436
9 C : -0.000107809 -0.000756729 -0.000435782
10 C : -0.000180228 0.001481668 0.000705142
11 H : -0.000003289 -0.000096370 0.000014410
12 H : -0.000538284 -0.000070764 0.000153803
13 H : -0.000352048 0.000023809 0.000033582
14 H : 0.000102893 0.000070561 0.000185837
15 H : 0.000181571 0.000010006 -0.000325809
16 H : -0.000961308 0.000011498 -0.000620526
17 H : 0.000310919 0.000015585 0.000226715
18 H : 0.000243463 0.000070407 -0.000140435
19 H : -0.000007202 0.000205053 0.000031303
20 H : 0.000079347 0.000245669 -0.000039602
21 H : 0.000682341 0.000375493 0.000596493
22 H : 0.000156716 -0.000375703 0.000135707
23 H : 0.000286187 -0.000074721 0.000075489
24 H : -0.000104945 -0.000392182 -0.000289400
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0005631692 -0.0001143621 0.0004032213
Norm of the Cartesian gradient ... 0.0060608026
RMS gradient ... 0.0007142724
MAX gradient ... 0.0021458995
-------
TIMINGS
-------
Total SCF gradient time .... 0.779 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.9%)
RI-J Coulomb gradient .... 0.204 sec ( 26.2%)
XC gradient .... 0.483 sec ( 62.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.642968547 Eh
Current gradient norm .... 0.006060803 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 .... 0.903711009
Lowest eigenvalues of augmented Hessian:
-0.000616944 0.002452223 0.011110756 0.011417915 0.016419730
Length of the computed step .... 0.473760946
The final length of the internal step .... 0.473760946
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0441784360
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1119493589 RMS(Int)= 0.5834486175
Iter 5: RMS(Cart)= 0.0000003268 RMS(Int)= 0.0000001796
done
Storing new coordinates .... done
The predicted energy change is .... -0.000377708
Previously predicted energy change .... -0.000148556
Actually observed energy change .... -0.000232491
Ratio of predicted to observed change .... 1.565001668
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002324910 0.0000050000 NO
RMS gradient 0.0003693186 0.0001000000 NO
MAX gradient 0.0014558026 0.0003000000 NO
RMS step 0.0441784360 0.0020000000 NO
MAX step 0.1426504643 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0079 Max(Angles) 1.24
Max(Dihed) 8.17 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5002 -0.000917 -0.0023 1.4980
2. B(C 2,C 1) 1.5386 0.000061 0.0024 1.5410
3. B(C 3,C 2) 1.5469 -0.000955 -0.0055 1.5414
4. B(C 4,C 3) 1.5144 -0.000044 0.0017 1.5161
5. B(C 5,C 4) 1.3527 -0.000656 -0.0033 1.3495
6. B(C 6,C 5) 1.4611 -0.001456 -0.0036 1.4575
7. B(C 7,C 6) 1.3523 -0.000341 -0.0042 1.3481
8. B(C 8,C 7) 1.5061 0.000200 -0.0030 1.5031
9. B(C 8,C 3) 1.5636 0.000128 -0.0079 1.5557
10. B(C 9,C 0) 1.3432 -0.000895 -0.0020 1.3412
11. B(H 10,C 0) 1.1072 -0.000065 -0.0011 1.1061
12. B(H 11,C 1) 1.1153 -0.000145 -0.0005 1.1149
13. B(H 12,C 1) 1.1102 0.000055 -0.0008 1.1094
14. B(H 13,C 2) 1.1121 0.000030 0.0002 1.1123
15. B(H 14,C 2) 1.1133 -0.000144 -0.0007 1.1126
16. B(H 15,C 3) 1.1151 0.000241 0.0001 1.1151
17. B(H 16,C 4) 1.1018 -0.000047 -0.0001 1.1017
18. B(H 17,C 5) 1.1017 -0.000037 -0.0002 1.1015
19. B(H 18,C 6) 1.1011 -0.000110 -0.0004 1.1007
20. B(H 19,C 7) 1.1026 -0.000038 0.0001 1.1027
21. B(H 20,C 8) 1.1142 0.000083 0.0018 1.1160
22. B(H 21,C 8) 1.1145 0.000191 0.0004 1.1150
23. B(H 22,C 9) 1.1034 -0.000079 -0.0002 1.1032
24. B(H 23,C 9) 1.1010 -0.000170 -0.0001 1.1009
25. A(C 9,C 0,H 10) 118.54 -0.000487 -0.48 118.06
26. A(C 1,C 0,C 9) 125.83 0.000869 0.03 125.86
27. A(C 1,C 0,H 10) 115.62 -0.000383 0.45 116.07
28. A(C 2,C 1,H 12) 110.34 -0.000321 -0.12 110.22
29. A(C 2,C 1,H 11) 108.02 -0.000468 -0.52 107.50
30. A(C 0,C 1,H 11) 109.51 0.000477 0.39 109.90
31. A(H 11,C 1,H 12) 106.42 0.000035 0.18 106.60
32. A(C 0,C 1,H 12) 109.58 0.000144 0.56 110.14
33. A(C 0,C 1,C 2) 112.76 0.000128 -0.48 112.28
34. A(H 13,C 2,H 14) 106.07 0.000093 -0.07 106.00
35. A(C 3,C 2,H 14) 107.77 0.000068 0.40 108.17
36. A(C 1,C 2,C 3) 115.34 -0.000155 -0.52 114.82
37. A(C 1,C 2,H 14) 108.55 -0.000349 -0.19 108.36
38. A(C 3,C 2,H 13) 109.09 0.000080 0.27 109.36
39. A(C 1,C 2,H 13) 109.60 0.000275 0.13 109.74
40. A(C 2,C 3,C 4) 111.22 0.000530 -0.26 110.96
41. A(C 2,C 3,H 15) 106.39 0.000285 0.56 106.95
42. A(C 8,C 3,H 15) 108.05 0.000008 -0.26 107.79
43. A(C 4,C 3,C 8) 113.90 0.000078 -0.22 113.67
44. A(C 2,C 3,C 8) 110.50 -0.000518 0.36 110.87
45. A(C 4,C 3,H 15) 106.36 -0.000373 -0.16 106.21
46. A(C 5,C 4,H 16) 119.84 0.000606 0.83 120.66
47. A(C 3,C 4,H 16) 116.92 0.000044 -0.43 116.49
48. A(C 3,C 4,C 5) 123.23 -0.000651 -0.39 122.84
49. A(C 6,C 5,H 17) 118.61 -0.000072 0.16 118.77
50. A(C 4,C 5,H 17) 119.67 -0.000652 -0.06 119.62
51. A(C 4,C 5,C 6) 121.71 0.000723 -0.10 121.61
52. A(C 5,C 6,H 18) 118.85 -0.000118 0.01 118.86
53. A(C 5,C 6,C 7) 120.91 0.000524 0.10 121.01
54. A(C 7,C 6,H 18) 120.23 -0.000405 -0.12 120.11
55. A(C 6,C 7,C 8) 122.50 -0.000783 -0.20 122.30
56. A(C 8,C 7,H 19) 117.02 0.000146 -0.15 116.87
57. A(C 6,C 7,H 19) 120.49 0.000637 0.34 120.83
58. A(C 3,C 8,C 7) 116.72 0.000160 -0.27 116.45
59. A(H 20,C 8,H 21) 103.56 0.000256 -0.28 103.28
60. A(C 7,C 8,H 21) 108.11 -0.000325 0.24 108.35
61. A(C 3,C 8,H 21) 108.82 -0.000055 -0.46 108.36
62. A(C 7,C 8,H 20) 108.49 0.000002 0.53 109.02
63. A(C 3,C 8,H 20) 110.31 -0.000029 0.22 110.53
64. A(H 22,C 9,H 23) 116.70 -0.000532 -1.24 115.45
65. A(C 0,C 9,H 23) 121.90 0.000444 0.49 122.39
66. A(C 0,C 9,H 22) 121.40 0.000088 0.75 122.15
67. D(C 2,C 1,C 0,C 9) 119.38 0.000041 -0.61 118.77
68. D(H 11,C 1,C 0,H 10) 60.81 -0.000075 -1.15 59.66
69. D(C 2,C 1,C 0,H 10) -59.49 0.000104 -0.44 -59.93
70. D(H 11,C 1,C 0,C 9) -120.32 -0.000138 -1.32 -121.64
71. D(H 12,C 1,C 0,C 9) -3.94 0.000260 -0.54 -4.48
72. D(C 3,C 2,C 1,H 11) 52.55 -0.000306 -2.69 49.86
73. D(H 13,C 2,C 1,H 12) 60.16 0.000305 -2.48 57.68
74. D(C 3,C 2,C 1,C 0) 173.71 0.000052 -2.87 170.84
75. D(H 13,C 2,C 1,C 0) -62.73 0.000265 -2.78 -65.51
76. D(H 13,C 2,C 1,H 11) 176.12 -0.000094 -2.60 173.51
77. D(C 3,C 2,C 1,H 12) -63.40 0.000093 -2.57 -65.97
78. D(C 4,C 3,C 2,H 14) -177.94 -0.000214 -2.54 -180.48
79. D(C 8,C 3,C 2,C 1) -171.84 0.000397 -2.46 -174.30
80. D(C 4,C 3,C 2,C 1) 60.63 0.000288 -2.25 58.38
81. D(C 4,C 3,C 2,H 13) -63.20 -0.000028 -2.27 -65.47
82. D(C 8,C 3,C 2,H 14) -50.41 -0.000105 -2.74 -53.15
83. D(C 8,C 3,C 2,H 13) 64.33 0.000081 -2.48 61.85
84. D(C 5,C 4,C 3,H 15) -128.33 0.000469 -5.57 -133.90
85. D(C 5,C 4,C 3,C 8) -9.42 0.000274 -6.11 -15.53
86. D(C 5,C 4,C 3,C 2) 116.24 0.000072 -6.00 110.24
87. D(H 16,C 4,C 3,C 8) 171.70 0.000281 -5.57 166.13
88. D(H 16,C 4,C 3,C 2) -62.64 0.000080 -5.46 -68.10
89. D(H 17,C 5,C 4,H 16) 0.27 -0.000068 -0.11 0.16
90. D(H 17,C 5,C 4,C 3) -178.58 -0.000054 0.44 -178.15
91. D(C 6,C 5,C 4,H 16) -179.22 -0.000078 0.04 -179.19
92. D(C 6,C 5,C 4,C 3) 1.92 -0.000064 0.58 2.51
93. D(H 18,C 6,C 5,H 17) 2.97 -0.000080 2.52 5.49
94. D(H 18,C 6,C 5,C 4) -177.53 -0.000073 2.37 -175.17
95. D(C 7,C 6,C 5,H 17) -175.80 -0.000105 3.29 -172.51
96. D(C 7,C 6,C 5,C 4) 3.70 -0.000098 3.13 6.83
97. D(C 8,C 7,C 6,C 5) -0.64 0.000053 -0.58 -1.22
98. D(H 19,C 7,C 6,H 18) -0.00 0.000038 -0.39 -0.39
99. D(H 19,C 7,C 6,C 5) 178.75 0.000067 -1.17 177.58
100. D(C 8,C 7,C 6,H 18) -179.39 0.000024 0.20 -179.19
101. D(H 21,C 8,C 7,C 6) -130.24 0.000381 -4.54 -134.78
102. D(H 20,C 8,C 7,H 19) -61.33 0.000225 -4.01 -65.35
103. D(C 3,C 8,C 7,H 19) 173.35 0.000141 -4.57 168.78
104. D(C 3,C 8,C 7,C 6) -7.24 0.000158 -5.15 -12.39
105. D(H 20,C 8,C 3,H 15) 5.10 -0.000771 6.74 11.84
106. D(H 20,C 8,C 3,C 4) -112.84 -0.000357 7.24 -105.60
107. D(H 20,C 8,C 3,C 2) 121.12 -0.000707 7.46 128.58
108. D(H 20,C 8,C 7,C 6) 118.07 0.000242 -4.59 113.49
109. D(C 7,C 8,C 3,H 15) 129.50 -0.000667 7.46 136.96
110. D(C 7,C 8,C 3,C 4) 11.56 -0.000253 7.95 19.51
111. D(C 7,C 8,C 3,C 2) -114.48 -0.000603 8.17 -106.31
112. D(H 23,C 9,C 0,H 10) -0.55 -0.000039 0.27 -0.27
113. D(H 23,C 9,C 0,C 1) -179.39 0.000024 0.44 -178.95
114. D(H 22,C 9,C 0,H 10) 179.66 -0.000022 0.16 179.82
115. D(H 22,C 9,C 0,C 1) 0.82 0.000040 0.32 1.14
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.327 %)
Internal coordinates : 0.000 s ( 0.368 %)
B/P matrices and projection : 0.001 s (16.936 %)
Hessian update/contruction : 0.000 s ( 4.658 %)
Making the step : 0.001 s (13.830 %)
Converting the step to Cartesian: 0.000 s ( 1.736 %)
Storing new data : 0.000 s ( 0.409 %)
Checking convergence : 0.000 s ( 0.429 %)
Final printing : 0.003 s (61.287 %)
Total time : 0.005 s
Time for energy+gradient : 5.002 s
Time for complete geometry iter : 5.601 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.104932 -0.036919 -0.220377
C 1.726356 0.180354 -0.764695
C 0.682972 0.382903 0.351099
C -0.708905 0.829674 -0.137821
C -1.291746 -0.173907 -1.112847
C -2.347372 -0.957536 -0.807643
C -3.033421 -0.847713 0.474265
C -2.722514 0.133273 1.345762
C -1.645518 1.142851 1.063506
C 3.856224 -1.133562 -0.398574
H 3.517623 0.781544 0.398652
H 1.711408 1.091375 -1.407175
H 1.433536 -0.670289 -1.413829
H 0.582493 -0.551767 0.945672
H 1.067465 1.154121 1.054778
H -0.563032 1.774012 -0.712631
H -0.791507 -0.258618 -2.090820
H -2.711672 -1.691904 -1.543366
H -3.837544 -1.561483 0.709746
H -3.269054 0.239047 2.297641
H -2.110506 2.150636 0.946678
H -1.019276 1.254496 1.979199
H 3.510075 -1.990919 -1.000363
H 4.858985 -1.239667 0.043142
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.867470 -0.069768 -0.416452
1 C 6.0000 0 12.011 3.262340 0.340820 -1.445064
2 C 6.0000 0 12.011 1.290630 0.723582 0.663482
3 C 6.0000 0 12.011 -1.339636 1.567856 -0.260444
4 C 6.0000 0 12.011 -2.441047 -0.328637 -2.102976
5 C 6.0000 0 12.011 -4.435891 -1.809480 -1.526224
6 C 6.0000 0 12.011 -5.732334 -1.601945 0.896230
7 C 6.0000 0 12.011 -5.144805 0.251850 2.543122
8 C 6.0000 0 12.011 -3.109579 2.159676 2.009735
9 C 6.0000 0 12.011 7.287207 -2.142122 -0.753195
10 H 1.0000 0 1.008 6.647345 1.476905 0.753343
11 H 1.0000 0 1.008 3.234092 2.062400 -2.659175
12 H 1.0000 0 1.008 2.708990 -1.266663 -2.671749
13 H 1.0000 0 1.008 1.100752 -1.042688 1.787062
14 H 1.0000 0 1.008 2.017216 2.180973 1.993242
15 H 1.0000 0 1.008 -1.063976 3.352397 -1.346677
16 H 1.0000 0 1.008 -1.495731 -0.488718 -3.951077
17 H 1.0000 0 1.008 -5.124317 -3.197236 -2.916540
18 H 1.0000 0 1.008 -7.251907 -2.950776 1.341226
19 H 1.0000 0 1.008 -6.177618 0.451733 4.341912
20 H 1.0000 0 1.008 -3.988279 4.064114 1.788962
21 H 1.0000 0 1.008 -1.926152 2.370655 3.740145
22 H 1.0000 0 1.008 6.633081 -3.762292 -1.890412
23 H 1.0000 0 1.008 9.182152 -2.342631 0.081527
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.497985345172 0.00000000 0.00000000
C 2 1 0 1.540997414962 112.27618622 0.00000000
C 3 2 1 1.541417618311 114.82358221 170.83961544
C 4 3 2 1.515768702529 111.05991634 58.44021533
C 5 4 3 1.349655305148 122.66372693 110.28053248
C 6 5 4 1.458084338989 121.53972613 2.52571248
C 7 6 5 1.348519182580 120.96330112 6.80437932
C 8 7 6 1.502942400314 122.17450272 358.77931560
C 1 2 3 1.341200743388 125.86160160 118.76439196
H 1 2 3 1.106071629179 116.06607370 300.06479945
H 2 1 3 1.114882393497 109.89272548 119.59700437
H 2 1 3 1.109374782261 110.13981566 236.75641736
H 3 2 1 1.112304229434 109.74055597 294.48742408
H 3 2 1 1.112553662710 108.36599904 49.80798373
H 4 3 2 1.115105720969 106.90802137 302.97283840
H 5 4 3 1.101747071376 116.57115265 291.91121628
H 6 5 4 1.101499297219 119.65206534 181.84782993
H 7 6 5 1.100697116600 118.88044221 184.81202595
H 8 7 6 1.102709504983 120.88878791 177.58392891
H 9 8 7 1.116016466335 109.12812499 113.48622085
H 9 8 7 1.114961609468 108.39186910 225.28743596
H 10 1 2 1.103191294061 122.15188231 1.14175463
H 10 1 2 1.100864219168 122.39433175 181.05039840
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.830782055002 0.00000000 0.00000000
C 2 1 0 2.912063087359 112.27618622 0.00000000
C 3 2 1 2.912857156610 114.82358221 170.83961544
C 4 3 2 2.864387730148 111.05991634 58.44021533
C 5 4 3 2.550478901924 122.66372693 110.28053248
C 6 5 4 2.755380080849 121.53972613 2.52571248
C 7 6 5 2.548331941415 120.96330112 6.80437932
C 8 7 6 2.840149531651 122.17450272 358.77931560
C 1 2 3 2.534502095615 125.86160160 118.76439196
H 1 2 3 2.090172463648 116.06607370 300.06479945
H 2 1 3 2.106822395239 109.89272548 119.59700437
H 2 1 3 2.096414518352 110.13981566 236.75641736
H 3 2 1 2.101950371233 109.74055597 294.48742408
H 3 2 1 2.102421731813 108.36599904 49.80798373
H 4 3 2 2.107244423000 106.90802137 302.97283840
H 5 4 3 2.082000233750 116.57115265 291.91121628
H 6 5 4 2.081532008452 119.65206534 181.84782993
H 7 6 5 2.080016106771 118.88044221 184.81202595
H 8 7 6 2.083818969690 120.88878791 177.58392891
H 9 8 7 2.108965482320 109.12812499 113.48622085
H 9 8 7 2.106972091731 108.39186910 225.28743596
H 10 1 2 2.084729419102 122.15188231 1.14175463
H 10 1 2 2.080331884860 122.39433175 181.05039840
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4672
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11651
la=0 lb=0: 1550 shell pairs
la=1 lb=0: 1763 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 505 shell pairs
la=2 lb=1: 287 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.58
MB left = 4086.42
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 488.175320394442 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.410e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104803
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4367
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6079009932961412 0.00e+00 1.29e-03 7.43e-03 3.12e-02 0.700 0.1
2 -388.6112784456130953 -3.38e-03 1.23e-03 7.15e-03 2.42e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6139320366144716 -2.65e-03 9.77e-04 5.60e-03 1.75e-02 0.700 0.1
4 -388.6158272341038469 -1.90e-03 2.42e-03 1.37e-02 1.25e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6202731586420782 -4.45e-03 1.02e-04 7.97e-04 3.31e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6202767282314312 -3.57e-06 9.71e-05 7.71e-04 1.57e-04 0.1
7 -388.6202775276536272 -7.99e-07 3.74e-05 2.35e-04 7.07e-05 0.1
8 -388.6202773673199431 1.60e-07 2.88e-05 1.89e-04 1.43e-04 0.1
9 -388.6202776323153216 -2.65e-07 1.47e-05 8.29e-05 2.41e-05 0.1
10 -388.6202776020078886 3.03e-08 9.47e-06 5.32e-05 3.00e-05 0.1
11 -388.6202776496659794 -4.77e-08 2.15e-06 1.87e-05 5.10e-06 0.1
12 -388.6202776517505413 -2.08e-09 1.33e-06 1.39e-05 1.38e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62027765394004 Eh -10574.89537 eV
Components:
Nuclear Repulsion : 488.17532039444160 Eh 13283.92581 eV
Electronic Energy : -876.79559804838163 Eh -23858.82118 eV
One Electron Energy: -1490.55133677399681 Eh -40559.96390 eV
Two Electron Energy: 613.75573872561517 Eh 16701.14272 eV
Virial components:
Potential Energy : -772.57928129647985 Eh -21022.95103 eV
Kinetic Energy : 383.95900364253981 Eh 10448.05566 eV
Virial Ratio : 2.01214003049070
DFT components:
N(Alpha) : 37.000060693150 electrons
N(Beta) : 37.000060693150 electrons
N(Total) : 74.000121386300 electrons
E(X) : -56.333059294211 Eh
E(C) : -2.427031790279 Eh
E(XC) : -58.760091084490 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0846e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3926e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3253e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.3057e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3797e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8856e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023239621
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.643517274958
------------------------- --------------------
************************************************************
* 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 C : 0.000348353 -0.000000690 0.000000142
2 C : 0.000282410 0.000057005 -0.000161092
3 C : 0.000256454 0.000139705 0.000148434
4 C : -0.000029106 0.000233339 -0.000039615
5 C : -0.000184279 -0.000089729 -0.000375460
6 C : -0.000339876 -0.000305099 -0.000263923
7 C : -0.000396929 -0.000246211 0.000069194
8 C : -0.000360239 0.000011783 0.000308699
9 C : -0.000136053 0.000303926 0.000271651
10 C : 0.000345814 -0.000200188 -0.000028674
11 H : 0.000091169 0.000005885 0.000008072
12 H : 0.000089307 0.000051754 -0.000053410
13 H : 0.000103528 -0.000020857 -0.000043478
14 H : 0.000083375 -0.000028157 0.000067986
15 H : 0.000069424 0.000054220 0.000059988
16 H : -0.000004906 0.000109871 -0.000042439
17 H : -0.000046874 -0.000032944 -0.000154572
18 H : -0.000056950 -0.000086011 -0.000078631
19 H : -0.000085784 -0.000071785 0.000026955
20 H : -0.000078410 0.000001579 0.000100458
21 H : -0.000058202 0.000126872 0.000063618
22 H : -0.000025100 0.000076703 0.000116349
23 H : 0.000076708 -0.000058056 -0.000007963
24 H : 0.000056166 -0.000032915 0.000007708
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 ... 0.0013609967
RMS gradient ... 0.0001603950
MAX gradient ... 0.0003969294
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001503274 -0.001290268 -0.000202889
2 C : 0.003598134 -0.000224103 -0.001734234
3 C : -0.003412432 0.001300986 0.000766950
4 C : 0.002931894 -0.001217477 0.002752720
5 C : -0.003464572 -0.004227060 -0.000445577
6 C : 0.000429422 0.003260937 0.003913771
7 C : 0.004311369 0.003161307 -0.000672166
8 C : -0.002041729 -0.003306775 -0.003589187
9 C : -0.001405790 -0.003085553 -0.002693223
10 C : -0.002494485 0.004983010 0.001162356
11 H : 0.000553029 -0.001012746 -0.000292295
12 H : -0.001276076 -0.000088600 0.000596373
13 H : -0.000814453 0.000355201 0.000319675
14 H : 0.000114125 0.000086491 0.000528608
15 H : 0.000601873 -0.000566394 -0.000726213
16 H : -0.001804504 0.000281842 -0.001154251
17 H : 0.001057573 0.000939744 0.000483720
18 H : 0.000448300 0.000470498 -0.000292419
19 H : 0.000319936 0.000439958 0.000152437
20 H : 0.000290802 0.000931084 0.000144428
21 H : 0.001470762 0.001411833 0.000984214
22 H : 0.000631064 -0.000422253 0.000361225
23 H : 0.001789059 -0.000506040 0.000507442
24 H : -0.000330028 -0.001675618 -0.000871465
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000093164 0.0003008388 0.0001166769
Norm of the Cartesian gradient ... 0.0156098251
RMS gradient ... 0.0018396355
MAX gradient ... 0.0049830102
-------
TIMINGS
-------
Total SCF gradient time .... 0.766 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.034 sec ( 4.4%)
RI-J Coulomb gradient .... 0.169 sec ( 22.1%)
XC gradient .... 0.524 sec ( 68.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.643517275 Eh
Current gradient norm .... 0.015609825 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 .... 0.785779578
Lowest eigenvalues of augmented Hessian:
-0.001093314 0.001301081 0.011159986 0.011418517 0.016826552
Length of the computed step .... 0.787124850
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000613
iter: 5 x= -0.002207 g= 161.121778 f(x)= 0.005011
The output lambda is .... -0.002207 (8 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0419627164
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1065843905 RMS(Int)= 0.0417802911
Iter 5: RMS(Cart)= 0.0000003125 RMS(Int)= 0.0000001822
done
Storing new coordinates .... done
The predicted energy change is .... -0.000572958
Previously predicted energy change .... -0.000377708
Actually observed energy change .... -0.000548728
Ratio of predicted to observed change .... 1.452783103
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005487284 0.0000050000 NO
RMS gradient 0.0011132866 0.0001000000 NO
MAX gradient 0.0049486322 0.0003000000 NO
RMS step 0.0419627164 0.0020000000 NO
MAX step 0.1390503780 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0074 Max(Angles) 0.71
Max(Dihed) 7.97 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4980 -0.001783 -0.0002 1.4978
2. B(C 2,C 1) 1.5410 -0.000034 0.0012 1.5422
3. B(C 3,C 2) 1.5414 -0.003232 -0.0022 1.5392
4. B(C 4,C 3) 1.5158 -0.000783 0.0008 1.5165
5. B(C 5,C 4) 1.3497 -0.004273 -0.0017 1.3479
6. B(C 6,C 5) 1.4581 -0.003689 -0.0004 1.4576
7. B(C 7,C 6) 1.3485 -0.004949 -0.0024 1.3461
8. B(C 8,C 7) 1.5029 -0.001655 -0.0025 1.5004
9. B(C 8,C 3) 1.5552 -0.002810 -0.0074 1.5477
10. B(C 9,C 0) 1.3412 -0.002974 -0.0008 1.3404
11. B(H 10,C 0) 1.1061 -0.000706 -0.0008 1.1052
12. B(H 11,C 1) 1.1149 -0.000400 -0.0002 1.1147
13. B(H 12,C 1) 1.1094 -0.000245 -0.0007 1.1087
14. B(H 13,C 2) 1.1123 0.000200 0.0001 1.1124
15. B(H 14,C 2) 1.1126 -0.000644 -0.0005 1.1121
16. B(H 15,C 3) 1.1151 0.000598 -0.0003 1.1148
17. B(H 16,C 4) 1.1017 -0.000020 0.0001 1.1018
18. B(H 17,C 5) 1.1015 -0.000266 -0.0002 1.1013
19. B(H 18,C 6) 1.1007 -0.000487 -0.0002 1.1005
20. B(H 19,C 7) 1.1027 0.000068 0.0002 1.1029
21. B(H 20,C 8) 1.1160 0.000560 0.0014 1.1174
22. B(H 21,C 8) 1.1150 0.000608 -0.0000 1.1149
23. B(H 22,C 9) 1.1032 -0.000445 -0.0002 1.1030
24. B(H 23,C 9) 1.1009 -0.000487 0.0001 1.1010
25. A(C 9,C 0,H 10) 118.06 -0.001394 -0.23 117.83
26. A(C 1,C 0,C 9) 125.86 0.000780 -0.16 125.70
27. A(C 1,C 0,H 10) 116.07 0.000610 0.39 116.46
28. A(C 2,C 1,H 12) 110.23 -0.000336 0.02 110.25
29. A(C 2,C 1,H 11) 107.50 -0.000787 -0.18 107.33
30. A(C 0,C 1,H 11) 109.89 0.001285 0.07 109.96
31. A(H 11,C 1,H 12) 106.61 0.000007 0.15 106.75
32. A(C 0,C 1,H 12) 110.14 0.001161 0.32 110.46
33. A(C 0,C 1,C 2) 112.28 -0.001297 -0.38 111.89
34. A(H 13,C 2,H 14) 106.00 -0.000353 -0.07 105.93
35. A(C 3,C 2,H 14) 108.17 0.001120 0.30 108.47
36. A(C 1,C 2,C 3) 114.82 -0.001891 -0.38 114.44
37. A(C 1,C 2,H 14) 108.37 -0.000381 0.07 108.44
38. A(C 3,C 2,H 13) 109.36 0.000717 0.10 109.47
39. A(C 1,C 2,H 13) 109.74 0.000882 -0.01 109.73
40. A(C 2,C 3,C 4) 111.06 0.000452 -0.31 110.75
41. A(C 2,C 3,H 15) 106.91 0.000588 0.29 107.19
42. A(C 8,C 3,H 15) 107.84 -0.000252 -0.08 107.76
43. A(C 4,C 3,C 8) 113.49 -0.000009 -0.42 113.08
44. A(C 2,C 3,C 8) 110.93 -0.000206 0.37 111.30
45. A(C 4,C 3,H 15) 106.23 -0.000571 0.18 106.41
46. A(C 5,C 4,H 16) 120.74 0.002030 0.54 121.28
47. A(C 3,C 4,H 16) 116.57 -0.001068 -0.16 116.41
48. A(C 3,C 4,C 5) 122.66 -0.000961 -0.38 122.28
49. A(C 6,C 5,H 17) 118.80 0.000322 0.14 118.94
50. A(C 4,C 5,H 17) 119.65 -0.001019 0.14 119.80
51. A(C 4,C 5,C 6) 121.54 0.000697 -0.28 121.25
52. A(C 5,C 6,H 18) 118.88 -0.000248 0.04 118.92
53. A(C 5,C 6,C 7) 120.96 0.001086 -0.08 120.89
54. A(C 7,C 6,H 18) 120.13 -0.000840 0.02 120.14
55. A(C 6,C 7,C 8) 122.17 -0.000515 -0.16 122.02
56. A(C 8,C 7,H 19) 116.93 -0.000720 -0.01 116.91
57. A(C 6,C 7,H 19) 120.89 0.001235 0.16 121.05
58. A(C 3,C 8,C 7) 116.19 -0.000265 -0.58 115.61
59. A(H 20,C 8,H 21) 103.27 0.000213 -0.19 103.08
60. A(C 7,C 8,H 21) 108.39 -0.000243 0.40 108.79
61. A(C 3,C 8,H 21) 108.44 -0.000219 -0.21 108.23
62. A(C 7,C 8,H 20) 109.13 0.000670 0.40 109.52
63. A(C 3,C 8,H 20) 110.60 -0.000116 0.21 110.82
64. A(H 22,C 9,H 23) 115.45 -0.002586 -0.71 114.75
65. A(C 0,C 9,H 23) 122.39 0.001265 0.22 122.62
66. A(C 0,C 9,H 22) 122.15 0.001321 0.48 122.63
67. D(C 2,C 1,C 0,C 9) 118.76 0.000259 -0.62 118.15
68. D(H 11,C 1,C 0,H 10) 59.66 -0.000511 -0.95 58.72
69. D(C 2,C 1,C 0,H 10) -59.94 0.000453 -0.52 -60.45
70. D(H 11,C 1,C 0,C 9) -121.64 -0.000705 -1.05 -122.69
71. D(H 12,C 1,C 0,C 9) -4.48 0.000762 -0.61 -5.09
72. D(C 3,C 2,C 1,H 11) 49.86 -0.000531 -1.66 48.20
73. D(H 13,C 2,C 1,H 12) 57.68 0.000336 -1.91 55.78
74. D(C 3,C 2,C 1,C 0) 170.84 -0.000255 -1.92 168.92
75. D(H 13,C 2,C 1,C 0) -65.51 0.000000 -2.07 -67.58
76. D(H 13,C 2,C 1,H 11) 173.51 -0.000275 -1.80 171.70
77. D(C 3,C 2,C 1,H 12) -65.97 0.000081 -1.76 -67.73
78. D(C 4,C 3,C 2,H 14) 179.58 -0.000623 -1.59 177.99
79. D(C 8,C 3,C 2,C 1) -174.36 0.000470 -2.15 -176.51
80. D(C 4,C 3,C 2,C 1) 58.44 0.000293 -1.66 56.78
81. D(C 4,C 3,C 2,H 13) -65.41 -0.000057 -1.45 -66.86
82. D(C 8,C 3,C 2,H 14) -53.22 -0.000446 -2.08 -55.30
83. D(C 8,C 3,C 2,H 13) 61.79 0.000120 -1.94 59.85
84. D(C 5,C 4,C 3,H 15) -133.83 0.000820 -5.51 -139.34
85. D(C 5,C 4,C 3,C 8) -15.50 0.000134 -5.71 -21.21
86. D(C 5,C 4,C 3,C 2) 110.28 0.000217 -5.78 104.50
87. D(H 16,C 4,C 3,C 8) 166.13 0.000069 -4.98 161.15
88. D(H 16,C 4,C 3,C 2) -68.09 0.000152 -5.06 -73.15
89. D(H 17,C 5,C 4,H 16) 0.15 -0.000072 -0.12 0.03
90. D(H 17,C 5,C 4,C 3) -178.15 -0.000088 0.63 -177.52
91. D(C 6,C 5,C 4,H 16) -179.17 -0.000032 -0.16 -179.33
92. D(C 6,C 5,C 4,C 3) 2.53 -0.000048 0.59 3.11
93. D(H 18,C 6,C 5,H 17) 5.48 0.000022 2.10 7.58
94. D(H 18,C 6,C 5,C 4) -175.19 -0.000027 2.13 -173.06
95. D(C 7,C 6,C 5,H 17) -172.52 0.000107 2.73 -169.79
96. D(C 7,C 6,C 5,C 4) 6.80 0.000058 2.77 9.57
97. D(C 8,C 7,C 6,C 5) -1.22 -0.000084 -0.32 -1.54
98. D(H 19,C 7,C 6,H 18) -0.40 -0.000023 -0.41 -0.80
99. D(H 19,C 7,C 6,C 5) 177.58 -0.000097 -1.05 176.54
100. D(C 8,C 7,C 6,H 18) -179.20 -0.000010 0.32 -178.88
101. D(H 21,C 8,C 7,C 6) -134.71 0.000794 -4.62 -139.33
102. D(H 20,C 8,C 7,H 19) -65.36 0.000325 -4.08 -69.44
103. D(C 3,C 8,C 7,H 19) 168.78 0.000115 -4.27 164.51
104. D(C 3,C 8,C 7,C 6) -12.37 0.000125 -4.98 -17.35
105. D(H 20,C 8,C 3,H 15) 11.84 -0.001645 7.19 19.03
106. D(H 20,C 8,C 3,C 4) -105.54 -0.000767 7.25 -98.29
107. D(H 20,C 8,C 3,C 2) 128.60 -0.001199 7.69 136.29
108. D(H 20,C 8,C 7,C 6) 113.49 0.000334 -4.79 108.70
109. D(C 7,C 8,C 3,H 15) 136.95 -0.001037 7.47 144.41
110. D(C 7,C 8,C 3,C 4) 19.56 -0.000159 7.53 27.09
111. D(C 7,C 8,C 3,C 2) -106.29 -0.000591 7.97 -98.33
112. D(H 23,C 9,C 0,H 10) -0.27 0.000013 0.19 -0.08
113. D(H 23,C 9,C 0,C 1) -178.95 0.000186 0.28 -178.66
114. D(H 22,C 9,C 0,H 10) 179.82 -0.000001 0.10 179.92
115. D(H 22,C 9,C 0,C 1) 1.14 0.000172 0.19 1.33
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.538 %)
Internal coordinates : 0.000 s ( 0.667 %)
B/P matrices and projection : 0.001 s (30.387 %)
Hessian update/contruction : 0.000 s ( 7.032 %)
Making the step : 0.002 s (38.022 %)
Converting the step to Cartesian: 0.000 s ( 1.892 %)
Storing new data : 0.000 s ( 0.409 %)
Checking convergence : 0.000 s ( 0.452 %)
Final printing : 0.001 s (20.581 %)
Total time : 0.005 s
Time for energy+gradient : 5.309 s
Time for complete geometry iter : 5.934 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.071858 -0.060967 -0.216355
C 1.695246 0.153745 -0.766091
C 0.660064 0.391119 0.352128
C -0.712043 0.881561 -0.143716
C -1.301211 -0.089452 -1.148095
C -2.304200 -0.931283 -0.827422
C -2.921242 -0.902217 0.493522
C -2.641635 0.085873 1.364536
C -1.665668 1.177549 1.038071
C 3.806642 -1.172851 -0.359432
H 3.500486 0.768115 0.375651
H 1.684470 1.052959 -1.424808
H 1.390345 -0.706951 -1.394903
H 0.528444 -0.540343 0.945928
H 1.070677 1.146968 1.056980
H -0.541257 1.837259 -0.691595
H -0.840219 -0.101537 -2.148777
H -2.676727 -1.649427 -1.574662
H -3.655662 -1.678813 0.755388
H -3.147947 0.143527 2.342653
H -2.215754 2.136613 0.875920
H -1.048230 1.390621 1.941637
H 3.456030 -2.047956 -0.932105
H 4.807533 -1.284111 0.085547
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.804971 -0.115210 -0.408852
1 C 6.0000 0 12.011 3.203550 0.290536 -1.447702
2 C 6.0000 0 12.011 1.247341 0.739108 0.665426
3 C 6.0000 0 12.011 -1.345566 1.665908 -0.271585
4 C 6.0000 0 12.011 -2.458932 -0.169039 -2.169584
5 C 6.0000 0 12.011 -4.354308 -1.759870 -1.563601
6 C 6.0000 0 12.011 -5.520347 -1.704944 0.932622
7 C 6.0000 0 12.011 -4.991967 0.162276 2.578600
8 C 6.0000 0 12.011 -3.147656 2.225246 1.961669
9 C 6.0000 0 12.011 7.193511 -2.216367 -0.679229
10 H 1.0000 0 1.008 6.614961 1.451527 0.709877
11 H 1.0000 0 1.008 3.183187 1.989805 -2.692496
12 H 1.0000 0 1.008 2.627371 -1.335944 -2.635984
13 H 1.0000 0 1.008 0.998615 -1.021099 1.787545
14 H 1.0000 0 1.008 2.023286 2.167456 1.997404
15 H 1.0000 0 1.008 -1.022828 3.471916 -1.306925
16 H 1.0000 0 1.008 -1.587784 -0.191877 -4.060600
17 H 1.0000 0 1.008 -5.058282 -3.116966 -2.975681
18 H 1.0000 0 1.008 -6.908200 -3.172496 1.427476
19 H 1.0000 0 1.008 -5.948757 0.271227 4.426973
20 H 1.0000 0 1.008 -4.187168 4.037613 1.655249
21 H 1.0000 0 1.008 -1.980867 2.627893 3.669162
22 H 1.0000 0 1.008 6.530951 -3.870077 -1.761423
23 H 1.0000 0 1.008 9.084921 -2.426618 0.161661
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.497788811358 0.00000000 0.00000000
C 2 1 0 1.542193556112 111.89274689 0.00000000
C 3 2 1 1.539179447970 114.44622396 168.91521010
C 4 3 2 1.516165990560 110.83931827 56.84627757
C 5 4 3 1.348146430468 122.10316259 104.52566771
C 6 5 4 1.458245032766 121.18652406 3.11295355
C 7 6 5 1.346539122505 120.84459262 9.53959630
C 8 7 6 1.500283147329 121.88863709 358.46546487
C 1 2 3 1.340397660497 125.70198894 118.14618045
H 1 2 3 1.105246201021 116.45518242 299.54524900
H 2 1 3 1.114724277580 109.96281129 119.17308052
H 2 1 3 1.108677906598 110.46563082 236.76015717
H 3 2 1 1.112448857557 109.72908600 292.41685071
H 3 2 1 1.112082292427 108.44180183 47.69121064
H 4 3 2 1.114763382297 107.15312865 301.09856254
H 5 4 3 1.101828201603 116.49229360 286.85901911
H 6 5 4 1.101306264877 119.83153743 182.46053384
H 7 6 5 1.100475536641 118.93880983 186.92796155
H 8 7 6 1.102899773362 121.11128247 176.54240861
H 9 8 7 1.117448270886 109.62454772 108.69056109
H 9 8 7 1.114926696842 108.84218765 220.74073044
H 10 1 2 1.103037388242 122.63455164 1.33465955
H 10 1 2 1.100985358615 122.61776446 181.33484497
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.830410659919 0.00000000 0.00000000
C 2 1 0 2.914323466550 111.89274689 0.00000000
C 3 2 1 2.908627627624 114.44622396 168.91521010
C 4 3 2 2.865138495724 110.83931827 56.84627757
C 5 4 3 2.547627542008 122.10316259 104.52566771
C 6 5 4 2.755683748079 121.18652406 3.11295355
C 7 6 5 2.544590170146 120.84459262 9.53959630
C 8 7 6 2.835124271789 121.88863709 358.46546487
C 1 2 3 2.532984488888 125.70198894 118.14618045
H 1 2 3 2.088612630486 116.45518242 299.54524900
H 2 1 3 2.106523599459 109.96281129 119.17308052
H 2 1 3 2.095097614199 110.46563082 236.76015717
H 3 2 1 2.102223678776 109.72908600 292.41685071
H 3 2 1 2.101530971071 108.44180183 47.69121064
H 4 3 2 2.106597496665 107.15312865 301.09856254
H 5 4 3 2.082153547660 116.49229360 286.85901911
H 6 5 4 2.081167230190 119.83153743 182.46053384
H 7 6 5 2.079597381331 118.93880983 186.92796155
H 8 7 6 2.084178524819 121.11128247 176.54240861
H 9 8 7 2.111671200799 109.62454772 108.69056109
H 9 8 7 2.106906116428 108.84218765 220.74073044
H 10 1 2 2.084438579253 122.63455164 1.33465955
H 10 1 2 2.080560805240 122.61776446 181.33484497
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4690
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11729
la=0 lb=0: 1558 shell pairs
la=1 lb=0: 1768 shell pairs
la=1 lb=1: 526 shell pairs
la=2 lb=0: 507 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.61
MB left = 4086.39
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 490.167795911260 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.836e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104790
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4366
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: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6097052873698203 0.00e+00 1.28e-03 7.76e-03 3.24e-02 0.700 0.1
2 -388.6127275257722431 -3.02e-03 1.21e-03 7.46e-03 2.51e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6151007311182184 -2.37e-03 9.57e-04 5.83e-03 1.82e-02 0.700 0.1
4 -388.6167953073598937 -1.69e-03 2.37e-03 1.43e-02 1.29e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6207694622559075 -3.97e-03 9.62e-05 8.60e-04 3.38e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6207725391789154 -3.08e-06 8.99e-05 8.07e-04 1.42e-04 0.1
7 -388.6207732389081002 -7.00e-07 2.95e-05 2.08e-04 4.99e-05 0.1
8 -388.6207731245999639 1.14e-07 2.19e-05 1.55e-04 1.13e-04 0.1
9 -388.6207733013952748 -1.77e-07 1.26e-05 7.03e-05 2.01e-05 0.1
10 -388.6207732753258597 2.61e-08 7.93e-06 4.83e-05 2.46e-05 0.1
11 -388.6207733113516269 -3.60e-08 3.33e-06 2.28e-05 6.54e-06 0.1
12 -388.6207733078528008 3.50e-09 2.27e-06 1.75e-05 1.69e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62077331154478 Eh -10574.90886 eV
Components:
Nuclear Repulsion : 490.16779591126010 Eh 13338.14382 eV
Electronic Energy : -878.78856922280488 Eh -23913.05268 eV
One Electron Energy: -1494.54112357157419 Eh -40668.53152 eV
Two Electron Energy: 615.75255434876931 Eh 16755.47884 eV
Virial components:
Potential Energy : -772.60534639413731 Eh -21023.66030 eV
Kinetic Energy : 383.98457308259253 Eh 10448.75144 eV
Virial Ratio : 2.01207392315721
DFT components:
N(Alpha) : 37.000027653958 electrons
N(Beta) : 37.000027653958 electrons
N(Total) : 74.000055307915 electrons
E(X) : -56.339368096547 Eh
E(C) : -2.427834866780 Eh
E(XC) : -58.767202963327 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4988e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7454e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2742e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.3787e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6931e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4531e-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: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023405667
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.644178978518
------------------------- --------------------
************************************************************
* 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 C : 0.000352218 -0.000005355 0.000000054
2 C : 0.000294987 0.000050264 -0.000163472
3 C : 0.000266019 0.000146405 0.000147645
4 C : -0.000035393 0.000246477 -0.000040380
5 C : -0.000190626 -0.000064221 -0.000382275
6 C : -0.000349367 -0.000304659 -0.000267653
7 C : -0.000395986 -0.000267756 0.000077419
8 C : -0.000358122 -0.000003900 0.000318180
9 C : -0.000148853 0.000310920 0.000265697
10 C : 0.000345611 -0.000205827 -0.000023390
11 H : 0.000091936 0.000004957 0.000007773
12 H : 0.000091698 0.000048300 -0.000054136
13 H : 0.000107412 -0.000024319 -0.000044402
14 H : 0.000086160 -0.000025612 0.000067562
15 H : 0.000073636 0.000056106 0.000061403
16 H : -0.000005748 0.000114388 -0.000040694
17 H : -0.000048164 -0.000022053 -0.000159922
18 H : -0.000059548 -0.000086467 -0.000081706
19 H : -0.000082465 -0.000079481 0.000029808
20 H : -0.000077737 -0.000004001 0.000105595
21 H : -0.000061969 0.000125736 0.000061107
22 H : -0.000027475 0.000083215 0.000113821
23 H : 0.000075961 -0.000059519 -0.000006594
24 H : 0.000055814 -0.000033598 0.000008558
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 ... 0.0013848940
RMS gradient ... 0.0001632113
MAX gradient ... 0.0003959856
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001443613 -0.000396485 0.000818834
2 C : 0.003444028 -0.001661938 -0.003344024
3 C : -0.003585995 0.002335347 0.000901423
4 C : 0.002951811 -0.002179905 0.004484176
5 C : -0.005091775 -0.005962220 0.000508489
6 C : 0.001437314 0.004109891 0.003691815
7 C : 0.004978424 0.005435337 0.000990061
8 C : -0.001354328 -0.005106345 -0.006676493
9 C : -0.002283228 -0.004938598 -0.004016785
10 C : -0.003918215 0.006665144 0.000942552
11 H : 0.000913875 -0.001641119 -0.000457401
12 H : -0.001494775 -0.000019850 0.000814517
13 H : -0.000910854 0.000601098 0.000469079
14 H : 0.000069187 0.000052576 0.000676697
15 H : 0.000731388 -0.000979912 -0.000791562
16 H : -0.001999932 0.000356166 -0.001363144
17 H : 0.001508225 0.001602034 0.000615485
18 H : 0.000501622 0.000689896 -0.000315691
19 H : 0.000485102 0.000566806 0.000176747
20 H : 0.000302557 0.001502935 0.000268558
21 H : 0.001791636 0.002267081 0.001440211
22 H : 0.000729927 -0.000122030 0.000447527
23 H : 0.002684426 -0.000795119 0.000792336
24 H : -0.000446806 -0.002380790 -0.001073407
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0003234975 0.0004124425 0.0000265626
Norm of the Cartesian gradient ... 0.0215003451
RMS gradient ... 0.0025338400
MAX gradient ... 0.0066764931
-------
TIMINGS
-------
Total SCF gradient time .... 0.717 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 6.4%)
RI-J Coulomb gradient .... 0.160 sec ( 22.3%)
XC gradient .... 0.476 sec ( 66.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.644178979 Eh
Current gradient norm .... 0.021500345 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 .... 0.804255516
Lowest eigenvalues of augmented Hessian:
-0.001784625 0.001489349 0.011064098 0.011410082 0.016270157
Length of the computed step .... 0.738923944
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000646
iter: 5 x= -0.003178 g= 136.353580 f(x)= 0.030743
The output lambda is .... -0.003204 (9 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0419627164
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1116991513 RMS(Int)= 0.0417161259
Iter 5: RMS(Cart)= 0.0000005774 RMS(Int)= 0.0000003902
done
Storing new coordinates .... done
The predicted energy change is .... -0.000981417
Previously predicted energy change .... -0.000572958
Actually observed energy change .... -0.000661704
Ratio of predicted to observed change .... 1.154889346
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006617036 0.0000050000 NO
RMS gradient 0.0015769531 0.0001000000 NO
MAX gradient 0.0077781443 0.0003000000 NO
RMS step 0.0419627164 0.0020000000 NO
MAX step 0.1515882115 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0094 Max(Angles) 1.69
Max(Dihed) 8.69 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4978 -0.001858 0.0051 1.5029
2. B(C 2,C 1) 1.5422 -0.000105 -0.0015 1.5406
3. B(C 3,C 2) 1.5392 -0.004163 0.0046 1.5438
4. B(C 4,C 3) 1.5162 -0.001467 -0.0020 1.5142
5. B(C 5,C 4) 1.3481 -0.006384 0.0012 1.3494
6. B(C 6,C 5) 1.4582 -0.004071 0.0075 1.4657
7. B(C 7,C 6) 1.3465 -0.007778 0.0007 1.3472
8. B(C 8,C 7) 1.5003 -0.003266 -0.0029 1.4974
9. B(C 8,C 3) 1.5471 -0.004602 -0.0094 1.5377
10. B(C 9,C 0) 1.3404 -0.003885 0.0016 1.3420
11. B(H 10,C 0) 1.1052 -0.001120 -0.0006 1.1047
12. B(H 11,C 1) 1.1147 -0.000483 0.0005 1.1152
13. B(H 12,C 1) 1.1087 -0.000485 -0.0007 1.1079
14. B(H 13,C 2) 1.1124 0.000311 0.0002 1.1126
15. B(H 14,C 2) 1.1121 -0.000897 -0.0001 1.1120
16. B(H 15,C 3) 1.1148 0.000669 -0.0013 1.1135
17. B(H 16,C 4) 1.1018 0.000057 0.0005 1.1023
18. B(H 17,C 5) 1.1013 -0.000404 -0.0003 1.1011
19. B(H 18,C 6) 1.1005 -0.000682 0.0001 1.1005
20. B(H 19,C 7) 1.1029 0.000175 0.0005 1.1034
21. B(H 20,C 8) 1.1174 0.000853 0.0010 1.1184
22. B(H 21,C 8) 1.1149 0.000744 -0.0010 1.1139
23. B(H 22,C 9) 1.1030 -0.000634 -0.0001 1.1029
24. B(H 23,C 9) 1.1010 -0.000599 0.0006 1.1016
25. A(C 9,C 0,H 10) 117.83 -0.001765 0.33 118.16
26. A(C 1,C 0,C 9) 125.70 0.000240 -0.73 124.97
27. A(C 1,C 0,H 10) 116.46 0.001520 0.40 116.86
28. A(C 2,C 1,H 12) 110.25 -0.000113 0.41 110.67
29. A(C 2,C 1,H 11) 107.33 -0.000759 0.61 107.94
30. A(C 0,C 1,H 11) 109.96 0.001584 -0.71 109.25
31. A(H 11,C 1,H 12) 106.76 -0.000041 0.12 106.89
32. A(C 0,C 1,H 12) 110.47 0.001782 -0.12 110.34
33. A(C 0,C 1,C 2) 111.89 -0.002400 -0.31 111.58
34. A(H 13,C 2,H 14) 105.93 -0.000711 -0.13 105.80
35. A(C 3,C 2,H 14) 108.47 0.001738 0.19 108.66
36. A(C 1,C 2,C 3) 114.45 -0.002774 -0.20 114.24
37. A(C 1,C 2,H 14) 108.44 -0.000245 0.76 109.20
38. A(C 3,C 2,H 13) 109.47 0.001045 -0.24 109.23
39. A(C 1,C 2,H 13) 109.73 0.001079 -0.37 109.36
40. A(C 2,C 3,C 4) 110.84 0.000057 -0.46 110.38
41. A(C 2,C 3,H 15) 107.15 0.000548 -0.38 106.77
42. A(C 8,C 3,H 15) 107.81 -0.000387 0.32 108.13
43. A(C 4,C 3,C 8) 112.89 -0.000063 -1.11 111.78
44. A(C 2,C 3,C 8) 111.37 0.000454 0.61 111.98
45. A(C 4,C 3,H 15) 106.44 -0.000643 1.09 107.53
46. A(C 5,C 4,H 16) 121.36 0.002754 0.00 121.37
47. A(C 3,C 4,H 16) 116.49 -0.002016 0.47 116.96
48. A(C 3,C 4,C 5) 122.10 -0.000736 -0.52 121.58
49. A(C 6,C 5,H 17) 118.98 0.000738 0.17 119.15
50. A(C 4,C 5,H 17) 119.83 -0.000901 0.71 120.54
51. A(C 4,C 5,C 6) 121.19 0.000162 -0.88 120.31
52. A(C 5,C 6,H 18) 118.94 -0.000216 0.15 119.08
53. A(C 5,C 6,C 7) 120.84 0.001103 -0.56 120.28
54. A(C 7,C 6,H 18) 120.16 -0.000895 0.39 120.55
55. A(C 6,C 7,C 8) 121.89 0.000214 -0.12 121.77
56. A(C 8,C 7,H 19) 116.97 -0.001629 0.31 117.28
57. A(C 6,C 7,H 19) 121.11 0.001413 -0.22 120.89
58. A(C 3,C 8,C 7) 115.34 -0.000752 -1.69 113.65
59. A(H 20,C 8,H 21) 103.07 -0.000148 -0.04 103.04
60. A(C 7,C 8,H 21) 108.84 -0.000080 0.90 109.75
61. A(C 3,C 8,H 21) 108.32 -0.000185 0.44 108.76
62. A(C 7,C 8,H 20) 109.62 0.001120 0.28 109.91
63. A(C 3,C 8,H 20) 110.90 0.000083 0.30 111.20
64. A(H 22,C 9,H 23) 114.75 -0.003756 0.40 115.15
65. A(C 0,C 9,H 23) 122.62 0.001601 -0.38 122.24
66. A(C 0,C 9,H 22) 122.63 0.002155 -0.03 122.61
67. D(C 2,C 1,C 0,C 9) 118.15 0.000416 -0.63 117.52
68. D(H 11,C 1,C 0,H 10) 58.72 -0.000775 -0.58 58.14
69. D(C 2,C 1,C 0,H 10) -60.45 0.000663 -0.68 -61.14
70. D(H 11,C 1,C 0,C 9) -122.68 -0.001022 -0.52 -123.21
71. D(H 12,C 1,C 0,C 9) -5.09 0.000973 -0.84 -5.93
72. D(C 3,C 2,C 1,H 11) 48.20 -0.000524 0.33 48.52
73. D(H 13,C 2,C 1,H 12) 55.78 0.000206 -1.15 54.63
74. D(C 3,C 2,C 1,C 0) 168.92 -0.000508 -0.32 168.60
75. D(H 13,C 2,C 1,C 0) -67.58 -0.000313 -1.07 -68.65
76. D(H 13,C 2,C 1,H 11) 171.70 -0.000329 -0.43 171.27
77. D(C 3,C 2,C 1,H 12) -67.72 0.000011 -0.40 -68.12
78. D(C 4,C 3,C 2,H 14) 178.06 -0.000818 0.27 178.33
79. D(C 8,C 3,C 2,C 1) -176.58 0.000377 -2.06 -178.64
80. D(C 4,C 3,C 2,C 1) 56.85 0.000069 -0.70 56.14
81. D(C 4,C 3,C 2,H 13) -66.80 -0.000152 0.12 -66.68
82. D(C 8,C 3,C 2,H 14) -55.37 -0.000509 -1.08 -56.45
83. D(C 8,C 3,C 2,H 13) 59.78 0.000157 -1.24 58.54
84. D(C 5,C 4,C 3,H 15) -139.28 0.000796 -5.66 -144.95
85. D(C 5,C 4,C 3,C 8) -21.20 -0.000121 -5.17 -26.37
86. D(C 5,C 4,C 3,C 2) 104.53 0.000481 -5.59 98.94
87. D(H 16,C 4,C 3,C 8) 161.13 -0.000245 -4.17 156.96
88. D(H 16,C 4,C 3,C 2) -73.14 0.000358 -4.59 -77.73
89. D(H 17,C 5,C 4,H 16) 0.01 -0.000033 -0.14 -0.12
90. D(H 17,C 5,C 4,C 3) -177.54 -0.000048 0.94 -176.60
91. D(C 6,C 5,C 4,H 16) -179.33 0.000003 -0.51 -179.84
92. D(C 6,C 5,C 4,C 3) 3.11 -0.000012 0.57 3.68
93. D(H 18,C 6,C 5,H 17) 7.57 0.000071 1.40 8.98
94. D(H 18,C 6,C 5,C 4) -173.07 0.000024 1.78 -171.29
95. D(C 7,C 6,C 5,H 17) -169.81 0.000285 1.78 -168.04
96. D(C 7,C 6,C 5,C 4) 9.54 0.000239 2.15 11.69
97. D(C 8,C 7,C 6,C 5) -1.53 -0.000219 0.13 -1.40
98. D(H 19,C 7,C 6,H 18) -0.81 -0.000080 -0.51 -1.33
99. D(H 19,C 7,C 6,C 5) 176.54 -0.000278 -0.89 175.65
100. D(C 8,C 7,C 6,H 18) -178.89 -0.000021 0.51 -178.38
101. D(H 21,C 8,C 7,C 6) -139.26 0.000862 -4.87 -144.12
102. D(H 20,C 8,C 7,H 19) -69.46 0.000506 -4.48 -73.94
103. D(C 3,C 8,C 7,H 19) 164.53 0.000037 -3.78 160.75
104. D(C 3,C 8,C 7,C 6) -17.32 0.000035 -4.76 -22.08
105. D(H 20,C 8,C 3,H 15) 19.03 -0.002110 8.61 27.64
106. D(H 20,C 8,C 3,C 4) -98.25 -0.001035 7.68 -90.57
107. D(H 20,C 8,C 3,C 2) 136.31 -0.001425 8.69 144.99
108. D(H 20,C 8,C 7,C 6) 108.69 0.000503 -5.46 103.23
109. D(C 7,C 8,C 3,H 15) 144.39 -0.001112 7.87 152.26
110. D(C 7,C 8,C 3,C 4) 27.11 -0.000037 6.95 34.05
111. D(C 7,C 8,C 3,C 2) -98.34 -0.000427 7.95 -90.38
112. D(H 23,C 9,C 0,H 10) -0.08 0.000069 0.09 0.01
113. D(H 23,C 9,C 0,C 1) -178.67 0.000277 0.03 -178.64
114. D(H 22,C 9,C 0,H 10) 179.92 0.000025 0.02 179.93
115. D(H 22,C 9,C 0,C 1) 1.33 0.000233 -0.04 1.29
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.400 %)
Internal coordinates : 0.000 s ( 0.421 %)
B/P matrices and projection : 0.001 s (17.407 %)
Hessian update/contruction : 0.000 s ( 4.925 %)
Making the step : 0.001 s (27.742 %)
Converting the step to Cartesian: 0.000 s ( 1.747 %)
Storing new data : 0.000 s ( 0.379 %)
Checking convergence : 0.000 s ( 0.526 %)
Final printing : 0.002 s (46.453 %)
Total time : 0.005 s
Time for energy+gradient : 5.277 s
Time for complete geometry iter : 5.911 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.042561 -0.090030 -0.201483
C 1.669515 0.152131 -0.762477
C 0.639520 0.413383 0.353070
C -0.721159 0.940227 -0.151274
C -1.306504 -0.014280 -1.171525
C -2.248237 -0.921658 -0.840142
C -2.797818 -0.958947 0.517113
C -2.552356 0.046260 1.378687
C -1.694189 1.216376 1.008271
C 3.738257 -1.229780 -0.335551
H 3.495464 0.731632 0.381633
H 1.695208 1.050045 -1.423420
H 1.354657 -0.702830 -1.392894
H 0.478053 -0.522599 0.932547
H 1.060169 1.147653 1.074529
H -0.521065 1.904356 -0.671119
H -0.885762 0.026717 -2.189596
H -2.617251 -1.641656 -1.586971
H -3.453940 -1.794232 0.805229
H -3.020495 0.060852 2.377745
H -2.339215 2.103416 0.789222
H -1.106165 1.545810 1.895161
H 3.356058 -2.096404 -0.900641
H 4.734694 -1.366439 0.113889
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.749607 -0.170132 -0.380747
1 C 6.0000 0 12.011 3.154926 0.287486 -1.440873
2 C 6.0000 0 12.011 1.208518 0.781181 0.667205
3 C 6.0000 0 12.011 -1.362794 1.776771 -0.285867
4 C 6.0000 0 12.011 -2.468936 -0.026985 -2.213862
5 C 6.0000 0 12.011 -4.248552 -1.741680 -1.587638
6 C 6.0000 0 12.011 -5.287110 -1.812148 0.977202
7 C 6.0000 0 12.011 -4.823253 0.087419 2.605340
8 C 6.0000 0 12.011 -3.201554 2.298617 1.905355
9 C 6.0000 0 12.011 7.064283 -2.323948 -0.634100
10 H 1.0000 0 1.008 6.605469 1.382584 0.721181
11 H 1.0000 0 1.008 3.203479 1.984297 -2.689874
12 H 1.0000 0 1.008 2.559930 -1.328156 -2.632189
13 H 1.0000 0 1.008 0.903389 -0.987570 1.762259
14 H 1.0000 0 1.008 2.003430 2.168749 2.030566
15 H 1.0000 0 1.008 -0.984670 3.598712 -1.268232
16 H 1.0000 0 1.008 -1.673847 0.050487 -4.137736
17 H 1.0000 0 1.008 -4.945887 -3.102280 -2.998940
18 H 1.0000 0 1.008 -6.527000 -3.390607 1.521662
19 H 1.0000 0 1.008 -5.707908 0.114994 4.493288
20 H 1.0000 0 1.008 -4.420475 3.974880 1.491413
21 H 1.0000 0 1.008 -2.090348 2.921157 3.581336
22 H 1.0000 0 1.008 6.342030 -3.961629 -1.701965
23 H 1.0000 0 1.008 8.947275 -2.582196 0.215218
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502868044056 0.00000000 0.00000000
C 2 1 0 1.540644919618 111.58215802 0.00000000
C 3 2 1 1.543818278817 114.24016459 168.59167994
C 4 3 2 1.514801478359 110.21677435 56.03252119
C 5 4 3 1.349077169531 121.87800468 98.87743462
C 6 5 4 1.464776784560 120.44016613 3.67334393
C 7 6 5 1.346477877932 120.36443732 11.75074940
C 8 7 6 1.497607336420 121.97107591 358.58843853
C 1 2 3 1.342012805589 124.97178563 117.52097751
H 1 2 3 1.104659309984 116.85719682 298.86055772
H 2 1 3 1.115237616689 109.26332011 119.28162003
H 2 1 3 1.107934800515 110.34629748 236.53623594
H 3 2 1 1.112622873474 109.35891690 291.34371890
H 3 2 1 1.112025515533 109.19852745 46.69368267
H 4 3 2 1.113473319532 106.83536223 299.53798878
H 5 4 3 1.102348776029 116.81471485 282.26357427
H 6 5 4 1.101055019789 120.47467682 183.42727672
H 7 6 5 1.100548434563 119.05061346 188.74255342
H 8 7 6 1.103397430080 120.79002695 175.63652796
H 9 8 7 1.118427564553 109.73332265 103.23837668
H 9 8 7 1.113945801639 109.67155402 215.75884854
H 10 1 2 1.102923462895 122.60670932 1.29053100
H 10 1 2 1.101616249179 122.24231588 181.36382871
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840009018688 0.00000000 0.00000000
C 2 1 0 2.911396967695 111.58215802 0.00000000
C 3 2 1 2.917393747505 114.24016459 168.59167994
C 4 3 2 2.862559941358 110.21677435 56.03252119
C 5 4 3 2.549386383940 121.87800468 98.87743462
C 6 5 4 2.768026970144 120.44016613 3.67334393
C 7 6 5 2.544474434676 120.36443732 11.75074940
C 8 7 6 2.830067721984 121.97107591 358.58843853
C 1 2 3 2.536036670778 124.97178563 117.52097751
H 1 2 3 2.087503567157 116.85719682 298.86055772
H 2 1 3 2.107493669789 109.26332011 119.28162003
H 2 1 3 2.093693347213 110.34629748 236.53623594
H 3 2 1 2.102552521202 109.35891690 291.34371890
H 3 2 1 2.101423678290 109.19852745 46.69368267
H 4 3 2 2.104159631344 106.83536223 299.53798878
H 5 4 3 2.083137290757 116.81471485 282.26357427
H 6 5 4 2.080692445781 120.47467682 183.42727672
H 7 6 5 2.079735138440 119.05061346 188.74255342
H 8 7 6 2.085118959723 120.79002695 175.63652796
H 9 8 7 2.113521797634 109.73332265 103.23837668
H 9 8 7 2.105052493130 109.67155402 215.75884854
H 10 1 2 2.084223291547 122.60670932 1.29053100
H 10 1 2 2.081753015626 122.24231588 181.36382871
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4699
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11775
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1771 shell pairs
la=1 lb=1: 525 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 491.944642873989 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.449e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104752
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6099689076880850 0.00e+00 1.32e-03 8.76e-03 3.69e-02 0.700 0.1
2 -388.6131732580591915 -3.20e-03 1.25e-03 8.42e-03 2.85e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6156797076480416 -2.51e-03 9.80e-04 6.60e-03 2.07e-02 0.700 0.1
4 -388.6174670287587105 -1.79e-03 2.42e-03 1.62e-02 1.47e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6216562010146163 -4.19e-03 9.41e-05 9.33e-04 3.65e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6216590783889160 -2.88e-06 8.54e-05 8.89e-04 1.22e-04 0.1
7 -388.6216597247456548 -6.46e-07 2.19e-05 2.23e-04 5.60e-05 0.1
8 -388.6216596453949705 7.94e-08 1.54e-05 1.44e-04 1.24e-04 0.1
9 -388.6216597631489549 -1.18e-07 9.45e-06 6.16e-05 1.45e-05 0.1
10 -388.6216597475729486 1.56e-08 5.70e-06 4.00e-05 1.80e-05 0.1
11 -388.6216597663718630 -1.88e-08 3.20e-06 2.70e-05 6.04e-06 0.1
12 -388.6216597684217504 -2.05e-09 2.07e-06 1.97e-05 1.32e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62165977353084 Eh -10574.93298 eV
Components:
Nuclear Repulsion : 491.94464287398864 Eh 13386.49429 eV
Electronic Energy : -880.56630264751948 Eh -23961.42727 eV
One Electron Energy: -1498.11415335898278 Eh -40765.75860 eV
Two Electron Energy: 617.54785071146330 Eh 16804.33133 eV
Virial components:
Potential Energy : -772.58936916978917 Eh -21023.22554 eV
Kinetic Energy : 383.96770939625833 Eh 10448.29255 eV
Virial Ratio : 2.01212068167032
DFT components:
N(Alpha) : 37.000053487934 electrons
N(Beta) : 37.000053487934 electrons
N(Total) : 74.000106975867 electrons
E(X) : -56.336214342936 Eh
E(C) : -2.427998103487 Eh
E(XC) : -58.764212446423 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0499e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9745e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0708e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.6452e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3225e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7316e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023568109
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.645227882475
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000356326 -0.000011097 0.000001758
2 C : 0.000312040 0.000050552 -0.000165360
3 C : 0.000271302 0.000157132 0.000146425
4 C : -0.000043259 0.000259822 -0.000041210
5 C : -0.000197182 -0.000042917 -0.000384925
6 C : -0.000354770 -0.000308989 -0.000269957
7 C : -0.000391735 -0.000290580 0.000087544
8 C : -0.000353372 -0.000018105 0.000325745
9 C : -0.000164649 0.000318257 0.000256634
10 C : 0.000342732 -0.000215505 -0.000021082
11 H : 0.000092123 0.000003483 0.000008446
12 H : 0.000094538 0.000047348 -0.000053933
13 H : 0.000112433 -0.000024804 -0.000045905
14 H : 0.000086031 -0.000020381 0.000065339
15 H : 0.000078313 0.000059688 0.000063794
16 H : -0.000006400 0.000118855 -0.000039154
17 H : -0.000050123 -0.000013527 -0.000164540
18 H : -0.000061465 -0.000088540 -0.000084213
19 H : -0.000079094 -0.000087527 0.000032982
20 H : -0.000077361 -0.000009188 0.000110822
21 H : -0.000066315 0.000122715 0.000057378
22 H : -0.000030763 0.000090679 0.000110595
23 H : 0.000075801 -0.000062179 -0.000006224
24 H : 0.000054850 -0.000035193 0.000009041
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 ... 0.0014082934
RMS gradient ... 0.0001659690
MAX gradient ... 0.0003917354
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000583675 0.002817832 0.003047120
2 C : -0.001172168 -0.004067147 -0.004809782
3 C : -0.000117501 0.003251904 0.000578383
4 C : -0.000490339 -0.001732233 0.004674637
5 C : -0.004383079 -0.005412275 0.003668875
6 C : 0.002070221 0.003300011 -0.001436407
7 C : 0.002885382 0.005595542 0.005689157
8 C : 0.001404277 -0.004489879 -0.009992352
9 C : -0.002285970 -0.006015715 -0.003895576
10 C : -0.003979088 0.004282172 -0.000409528
11 H : 0.000966263 -0.001750204 -0.000515690
12 H : -0.000383671 0.000135066 0.000576013
13 H : -0.000318772 0.000742588 0.000295759
14 H : -0.000000385 -0.000144782 0.000483229
15 H : 0.000268637 -0.001260128 -0.000091894
16 H : -0.001052102 0.000172654 -0.000569211
17 H : 0.001437329 0.001510879 0.000374894
18 H : 0.000235938 0.000457579 -0.000006224
19 H : 0.000427822 0.000353003 0.000013454
20 H : -0.000120905 0.001621661 0.000282364
21 H : 0.001510327 0.002694189 0.001885671
22 H : 0.000409846 0.000535456 0.000073377
23 H : 0.002371630 -0.000846416 0.000678122
24 H : -0.000267367 -0.001751757 -0.000594397
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0004054286 0.0004977650 -0.0000572811
Norm of the Cartesian gradient ... 0.0223442236
RMS gradient ... 0.0026332920
MAX gradient ... 0.0099923516
-------
TIMINGS
-------
Total SCF gradient time .... 0.694 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.038 sec ( 5.5%)
RI-J Coulomb gradient .... 0.141 sec ( 20.3%)
XC gradient .... 0.481 sec ( 69.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.645227882 Eh
Current gradient norm .... 0.022344224 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 .... 0.902433398
Lowest eigenvalues of augmented Hessian:
-0.001306801 0.001105358 0.010370329 0.011397737 0.014323743
Length of the computed step .... 0.477408515
The final length of the internal step .... 0.477408515
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0445185736
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1188757944 RMS(Int)= 0.5867443444
Iter 5: RMS(Cart)= 0.0000009828 RMS(Int)= 0.0000007189
done
Storing new coordinates .... done
The predicted energy change is .... -0.000802323
Previously predicted energy change .... -0.000981417
Actually observed energy change .... -0.001048904
Ratio of predicted to observed change .... 1.068764485
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010489040 0.0000050000 NO
RMS gradient 0.0015957857 0.0001000000 NO
MAX gradient 0.0084325727 0.0003000000 NO
RMS step 0.0445185736 0.0020000000 NO
MAX step 0.1665131670 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0057 Max(Angles) 1.10
Max(Dihed) 9.54 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5029 0.000090 0.0034 1.5063
2. B(C 2,C 1) 1.5406 -0.000159 -0.0013 1.5394
3. B(C 3,C 2) 1.5438 -0.002522 0.0054 1.5492
4. B(C 4,C 3) 1.5148 -0.001879 0.0005 1.5153
5. B(C 5,C 4) 1.3491 -0.006025 0.0034 1.3525
6. B(C 6,C 5) 1.4648 -0.001147 0.0057 1.4704
7. B(C 7,C 6) 1.3465 -0.008433 0.0036 1.3501
8. B(C 8,C 7) 1.4976 -0.004628 0.0016 1.4992
9. B(C 8,C 3) 1.5387 -0.005806 -0.0029 1.5358
10. B(C 9,C 0) 1.3420 -0.002370 0.0022 1.3442
11. B(H 10,C 0) 1.1047 -0.001175 0.0005 1.1052
12. B(H 11,C 1) 1.1152 -0.000242 0.0006 1.1158
13. B(H 12,C 1) 1.1079 -0.000655 0.0001 1.1080
14. B(H 13,C 2) 1.1126 0.000376 -0.0004 1.1123
15. B(H 14,C 2) 1.1120 -0.000790 0.0007 1.1127
16. B(H 15,C 3) 1.1135 0.000226 -0.0012 1.1122
17. B(H 16,C 4) 1.1023 0.000262 0.0001 1.1024
18. B(H 17,C 5) 1.1011 -0.000372 0.0000 1.1011
19. B(H 18,C 6) 1.1005 -0.000520 0.0004 1.1010
20. B(H 19,C 7) 1.1034 0.000325 -0.0000 1.1034
21. B(H 20,C 8) 1.1184 0.000894 -0.0001 1.1183
22. B(H 21,C 8) 1.1139 0.000433 -0.0012 1.1127
23. B(H 22,C 9) 1.1029 -0.000505 0.0003 1.1032
24. B(H 23,C 9) 1.1016 -0.000266 0.0006 1.1022
25. A(C 9,C 0,H 10) 118.16 -0.000904 0.35 118.50
26. A(C 1,C 0,C 9) 124.97 -0.001713 -0.40 124.57
27. A(C 1,C 0,H 10) 116.86 0.002615 0.06 116.92
28. A(C 2,C 1,H 12) 110.66 0.000725 0.14 110.81
29. A(C 2,C 1,H 11) 107.94 0.000243 0.57 108.51
30. A(C 0,C 1,H 11) 109.26 0.000757 -0.50 108.76
31. A(H 11,C 1,H 12) 106.90 -0.000179 0.06 106.96
32. A(C 0,C 1,H 12) 110.35 0.001878 -0.40 109.95
33. A(C 0,C 1,C 2) 111.58 -0.003318 0.15 111.74
34. A(H 13,C 2,H 14) 105.81 -0.001071 0.09 105.90
35. A(C 3,C 2,H 14) 108.66 0.001807 -0.03 108.63
36. A(C 1,C 2,C 3) 114.24 -0.002791 0.04 114.28
37. A(C 1,C 2,H 14) 109.20 0.000554 0.54 109.74
38. A(C 3,C 2,H 13) 109.23 0.001042 -0.29 108.93
39. A(C 1,C 2,H 13) 109.36 0.000577 -0.32 109.04
40. A(C 2,C 3,C 4) 110.22 -0.001121 -0.56 109.66
41. A(C 2,C 3,H 15) 106.84 -0.000090 -0.14 106.69
42. A(C 8,C 3,H 15) 108.06 -0.000540 0.37 108.43
43. A(C 4,C 3,C 8) 112.10 -0.000100 -0.77 111.33
44. A(C 2,C 3,C 8) 111.86 0.001759 0.10 111.96
45. A(C 4,C 3,H 15) 107.49 0.000039 1.10 108.60
46. A(C 5,C 4,H 16) 121.22 0.001798 -0.24 120.97
47. A(C 3,C 4,H 16) 116.81 -0.002604 0.59 117.40
48. A(C 3,C 4,C 5) 121.88 0.000813 -0.40 121.48
49. A(C 6,C 5,H 17) 119.08 0.001226 -0.07 119.02
50. A(C 4,C 5,H 17) 120.47 0.000518 0.47 120.94
51. A(C 4,C 5,C 6) 120.44 -0.001744 -0.40 120.04
52. A(C 5,C 6,H 18) 119.05 0.000134 0.05 119.10
53. A(C 5,C 6,C 7) 120.36 -0.000094 -0.33 120.04
54. A(C 7,C 6,H 18) 120.52 -0.000054 0.27 120.78
55. A(C 6,C 7,C 8) 121.97 0.002433 -0.28 121.69
56. A(C 8,C 7,H 19) 117.18 -0.002686 0.54 117.71
57. A(C 6,C 7,H 19) 120.79 0.000252 -0.30 120.49
58. A(C 3,C 8,C 7) 114.11 -0.001495 -0.96 113.15
59. A(H 20,C 8,H 21) 103.05 -0.000939 0.34 103.39
60. A(C 7,C 8,H 21) 109.67 0.000608 0.85 110.52
61. A(C 3,C 8,H 21) 108.62 -0.000077 0.41 109.03
62. A(C 7,C 8,H 20) 109.73 0.001351 -0.35 109.38
63. A(C 3,C 8,H 20) 111.07 0.000606 -0.14 110.93
64. A(H 22,C 9,H 23) 115.15 -0.003047 0.62 115.77
65. A(C 0,C 9,H 23) 122.24 0.000771 -0.37 121.87
66. A(C 0,C 9,H 22) 122.61 0.002276 -0.24 122.36
67. D(C 2,C 1,C 0,C 9) 117.52 0.000479 -0.74 116.78
68. D(H 11,C 1,C 0,H 10) 58.14 -0.000671 -0.33 57.82
69. D(C 2,C 1,C 0,H 10) -61.14 0.000601 -0.78 -61.92
70. D(H 11,C 1,C 0,C 9) -123.20 -0.000793 -0.28 -123.48
71. D(H 12,C 1,C 0,C 9) -5.94 0.000538 -0.75 -6.69
72. D(C 3,C 2,C 1,H 11) 48.53 0.000198 0.82 49.35
73. D(H 13,C 2,C 1,H 12) 54.63 -0.000303 -0.22 54.41
74. D(C 3,C 2,C 1,C 0) 168.59 -0.000713 0.68 169.27
75. D(H 13,C 2,C 1,C 0) -68.66 -0.000888 0.07 -68.58
76. D(H 13,C 2,C 1,H 11) 171.28 0.000023 0.21 171.49
77. D(C 3,C 2,C 1,H 12) -68.12 -0.000128 0.39 -67.73
78. D(C 4,C 3,C 2,H 14) 178.22 -0.000417 0.85 179.07
79. D(C 8,C 3,C 2,C 1) -178.53 -0.000253 -1.19 -179.72
80. D(C 4,C 3,C 2,C 1) 56.03 -0.000574 0.15 56.19
81. D(C 4,C 3,C 2,H 13) -66.79 -0.000151 0.77 -66.02
82. D(C 8,C 3,C 2,H 14) -56.34 -0.000096 -0.50 -56.84
83. D(C 8,C 3,C 2,H 13) 58.65 0.000170 -0.58 58.07
84. D(C 5,C 4,C 3,H 15) -145.04 0.000269 -5.98 -151.02
85. D(C 5,C 4,C 3,C 8) -26.43 -0.000427 -5.28 -31.70
86. D(C 5,C 4,C 3,C 2) 98.88 0.000949 -6.14 92.74
87. D(H 16,C 4,C 3,C 8) 156.96 -0.000603 -4.05 152.91
88. D(H 16,C 4,C 3,C 2) -77.74 0.000773 -4.92 -82.65
89. D(H 17,C 5,C 4,H 16) -0.11 0.000043 -0.21 -0.31
90. D(H 17,C 5,C 4,C 3) -176.57 0.000008 1.05 -175.53
91. D(C 6,C 5,C 4,H 16) -179.86 -0.000024 -0.57 -180.43
92. D(C 6,C 5,C 4,C 3) 3.67 -0.000059 0.69 4.36
93. D(H 18,C 6,C 5,H 17) 8.99 -0.000000 1.44 10.42
94. D(H 18,C 6,C 5,C 4) -171.26 0.000065 1.80 -169.46
95. D(C 7,C 6,C 5,H 17) -168.01 0.000299 1.51 -166.49
96. D(C 7,C 6,C 5,C 4) 11.75 0.000364 1.88 13.63
97. D(C 8,C 7,C 6,C 5) -1.41 -0.000346 0.59 -0.82
98. D(H 19,C 7,C 6,H 18) -1.31 -0.000173 -0.37 -1.68
99. D(H 19,C 7,C 6,C 5) 175.64 -0.000471 -0.45 175.19
100. D(C 8,C 7,C 6,H 18) -178.36 -0.000048 0.67 -177.68
101. D(H 21,C 8,C 7,C 6) -144.24 0.000633 -5.67 -149.91
102. D(H 20,C 8,C 7,H 19) -73.91 0.000744 -5.31 -79.23
103. D(C 3,C 8,C 7,H 19) 160.71 -0.000017 -4.15 156.57
104. D(C 3,C 8,C 7,C 6) -22.14 -0.000061 -5.17 -27.31
105. D(H 20,C 8,C 3,H 15) 27.63 -0.001683 9.43 37.06
106. D(H 20,C 8,C 3,C 4) -90.64 -0.001328 8.28 -82.36
107. D(H 20,C 8,C 3,C 2) 144.96 -0.001118 9.54 154.50
108. D(H 20,C 8,C 7,C 6) 103.24 0.000700 -6.34 96.90
109. D(C 7,C 8,C 3,H 15) 152.30 -0.000539 8.13 160.43
110. D(C 7,C 8,C 3,C 4) 34.02 -0.000184 6.99 41.01
111. D(C 7,C 8,C 3,C 2) -90.37 0.000026 8.25 -82.12
112. D(H 23,C 9,C 0,H 10) 0.01 0.000176 -0.13 -0.12
113. D(H 23,C 9,C 0,C 1) -178.64 0.000257 -0.17 -178.81
114. D(H 22,C 9,C 0,H 10) 179.94 0.000084 -0.09 179.85
115. D(H 22,C 9,C 0,C 1) 1.29 0.000165 -0.13 1.16
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.854 %)
Internal coordinates : 0.000 s ( 1.169 %)
B/P matrices and projection : 0.002 s (39.061 %)
Hessian update/contruction : 0.000 s ( 4.212 %)
Making the step : 0.001 s (11.802 %)
Converting the step to Cartesian: 0.000 s ( 1.522 %)
Storing new data : 0.000 s ( 0.315 %)
Checking convergence : 0.000 s ( 0.371 %)
Final printing : 0.002 s (40.657 %)
Total time : 0.005 s
Time for energy+gradient : 5.132 s
Time for complete geometry iter : 5.764 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.014753 -0.126721 -0.177059
C 1.653606 0.165672 -0.752105
C 0.615016 0.437523 0.351087
C -0.732792 0.998523 -0.167312
C -1.318396 0.055830 -1.198464
C -2.192446 -0.914829 -0.846500
C -2.664955 -1.009078 0.543532
C -2.453774 0.014419 1.399193
C -1.726412 1.254382 0.974192
C 3.666754 -1.293928 -0.316116
H 3.490404 0.675760 0.415547
H 1.725015 1.070146 -1.401608
H 1.328972 -0.672324 -1.400278
H 0.422783 -0.505471 0.908716
H 1.034630 1.151184 1.094567
H -0.505235 1.968548 -0.661593
H -0.947587 0.139637 -2.233288
H -2.559227 -1.642960 -1.586586
H -3.233199 -1.898319 0.857289
H -2.871594 -0.012362 2.420024
H -2.466446 2.043928 0.691999
H -1.185039 1.705097 1.835512
H 3.250259 -2.138094 -0.891369
H 4.654913 -1.466560 0.140620
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.697058 -0.239467 -0.334592
1 C 6.0000 0 12.011 3.124862 0.313075 -1.421273
2 C 6.0000 0 12.011 1.162212 0.826799 0.663458
3 C 6.0000 0 12.011 -1.384777 1.886936 -0.316174
4 C 6.0000 0 12.011 -2.491408 0.105503 -2.264768
5 C 6.0000 0 12.011 -4.143123 -1.728776 -1.599653
6 C 6.0000 0 12.011 -5.036036 -1.906882 1.027128
7 C 6.0000 0 12.011 -4.636962 0.027248 2.644091
8 C 6.0000 0 12.011 -3.262445 2.370438 1.840956
9 C 6.0000 0 12.011 6.929161 -2.445169 -0.597373
10 H 1.0000 0 1.008 6.595908 1.277001 0.785270
11 H 1.0000 0 1.008 3.259806 2.022284 -2.648656
12 H 1.0000 0 1.008 2.511393 -1.270509 -2.646141
13 H 1.0000 0 1.008 0.798944 -0.955201 1.717225
14 H 1.0000 0 1.008 1.955168 2.175422 2.068433
15 H 1.0000 0 1.008 -0.954755 3.720016 -1.250230
16 H 1.0000 0 1.008 -1.790679 0.263876 -4.220303
17 H 1.0000 0 1.008 -4.836238 -3.104745 -2.998213
18 H 1.0000 0 1.008 -6.109860 -3.587303 1.620042
19 H 1.0000 0 1.008 -5.426526 -0.023360 4.573182
20 H 1.0000 0 1.008 -4.660908 3.862464 1.307689
21 H 1.0000 0 1.008 -2.239400 3.222166 3.468614
22 H 1.0000 0 1.008 6.142099 -4.040413 -1.684443
23 H 1.0000 0 1.008 8.796512 -2.771398 0.265734
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506285090701 0.00000000 0.00000000
C 2 1 0 1.539351607094 111.73832209 0.00000000
C 3 2 1 1.549208443304 114.27534690 169.26821199
C 4 3 2 1.514885509242 109.80009263 56.27760644
C 5 4 3 1.352782239294 121.27699704 92.80548498
C 6 5 4 1.471168740688 119.95467208 4.37044681
C 7 6 5 1.350665773382 119.98726734 13.57289753
C 8 7 6 1.499063057368 121.53742046 359.19008730
C 1 2 3 1.344178159973 124.56790628 116.77811417
H 1 2 3 1.105169757956 116.91539926 298.07404616
H 2 1 3 1.115807780320 108.76823552 119.74487633
H 2 1 3 1.108040319020 109.95395860 236.53138290
H 3 2 1 1.112268701615 109.03687678 291.41435728
H 3 2 1 1.112722370388 109.73566203 46.98816809
H 4 3 2 1.112224709946 106.65046956 298.76736095
H 5 4 3 1.102445235960 117.49042626 277.39059886
H 6 5 4 1.101104383193 120.98612461 184.45409025
H 7 6 5 1.100950813752 119.12967957 190.51791195
H 8 7 6 1.103352711819 120.56582460 175.22641606
H 9 8 7 1.118332277603 109.53828333 96.91761968
H 9 8 7 1.112699603181 110.58928981 210.21472198
H 10 1 2 1.103177827097 122.36315533 1.16135270
H 10 1 2 1.102210863348 121.87035707 181.19456044
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846466301034 0.00000000 0.00000000
C 2 1 0 2.908952961220 111.73832209 0.00000000
C 3 2 1 2.927579682204 114.27534690 169.26821199
C 4 3 2 2.862718736713 109.80009263 56.27760644
C 5 4 3 2.556387951099 121.27699704 92.80548498
C 6 5 4 2.780106016686 119.95467208 4.37044681
C 7 6 5 2.552388410153 119.98726734 13.57289753
C 8 7 6 2.832818635904 121.53742046 359.19008730
C 1 2 3 2.540128597547 124.56790628 116.77811417
H 1 2 3 2.088468174030 116.91539926 298.07404616
H 2 1 3 2.108571122903 108.76823552 119.74487633
H 2 1 3 2.093892748291 109.95395860 236.53138290
H 3 2 1 2.101883233385 109.03687678 291.41435728
H 3 2 1 2.102740543120 109.73566203 46.98816809
H 4 3 2 2.101800101178 106.65046956 298.76736095
H 5 4 3 2.083319573610 117.49042626 277.39059886
H 6 5 4 2.080785729094 120.98612461 184.45409025
H 7 6 5 2.080495524910 119.12967957 190.51791195
H 8 7 6 2.085034454456 120.56582460 175.22641606
H 9 8 7 2.113341731394 109.53828333 96.91761968
H 9 8 7 2.102697519335 110.58928981 210.21472198
H 10 1 2 2.084703970228 122.36315533 1.16135270
H 10 1 2 2.082876673561 121.87035707 181.19456044
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4709
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11815
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1779 shell pairs
la=1 lb=1: 526 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 289 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 493.390278736532 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.245e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104724
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6092487087458949 0.00e+00 1.35e-03 9.18e-03 3.97e-02 0.700 0.1
2 -388.6128468991720410 -3.60e-03 1.27e-03 8.72e-03 3.07e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6156568847629842 -2.81e-03 1.00e-03 6.83e-03 2.22e-02 0.700 0.1
4 -388.6176597521831582 -2.00e-03 2.47e-03 1.67e-02 1.58e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6223544048722260 -4.69e-03 9.69e-05 9.56e-04 3.87e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6223576063928249 -3.20e-06 8.83e-05 9.82e-04 1.32e-04 0.1
7 -388.6223583251746732 -7.19e-07 2.58e-05 1.76e-04 4.66e-05 0.1
8 -388.6223582281792233 9.70e-08 1.86e-05 1.30e-04 1.02e-04 0.1
9 -388.6223583663989984 -1.38e-07 1.30e-05 6.60e-05 1.96e-05 0.1
10 -388.6223583459809561 2.04e-08 8.22e-06 5.13e-05 2.22e-05 0.1
11 -388.6223583754535866 -2.95e-08 3.14e-06 2.97e-05 5.14e-06 0.1
12 -388.6223583735376224 1.92e-09 1.96e-06 2.28e-05 1.34e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62235837582830 Eh -10574.95199 eV
Components:
Nuclear Repulsion : 493.39027873653151 Eh 13425.83204 eV
Electronic Energy : -882.01263711235981 Eh -24000.78403 eV
One Electron Energy: -1501.03156495822395 Eh -40845.14541 eV
Two Electron Energy: 619.01892784586414 Eh 16844.36138 eV
Virial components:
Potential Energy : -772.53651485717171 Eh -21021.78730 eV
Kinetic Energy : 383.91415648134341 Eh 10446.83530 eV
Virial Ratio : 2.01226368399029
DFT components:
N(Alpha) : 37.000085284500 electrons
N(Beta) : 37.000085284500 electrons
N(Total) : 74.000170568999 electrons
E(X) : -56.324804742174 Eh
E(C) : -2.427612678899 Eh
E(XC) : -58.752417421074 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9160e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2828e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.9626e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.8699e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3441e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6544e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023716854
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646075230108
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000359949 -0.000017649 0.000004743
2 C : 0.000332546 0.000055795 -0.000165323
3 C : 0.000272690 0.000168384 0.000143867
4 C : -0.000051514 0.000271908 -0.000044261
5 C : -0.000205853 -0.000023913 -0.000388655
6 C : -0.000357458 -0.000313643 -0.000270208
7 C : -0.000383636 -0.000312510 0.000099890
8 C : -0.000344691 -0.000031054 0.000335409
9 C : -0.000181016 0.000323856 0.000245273
10 C : 0.000338343 -0.000225967 -0.000019791
11 H : 0.000091815 0.000001361 0.000009709
12 H : 0.000097924 0.000047799 -0.000052617
13 H : 0.000118124 -0.000023374 -0.000047402
14 H : 0.000081558 -0.000014317 0.000061335
15 H : 0.000083379 0.000064014 0.000065712
16 H : -0.000006802 0.000122868 -0.000038696
17 H : -0.000053012 -0.000006443 -0.000169352
18 H : -0.000063343 -0.000091264 -0.000086290
19 H : -0.000075882 -0.000095947 0.000036535
20 H : -0.000076654 -0.000014148 0.000117040
21 H : -0.000070606 0.000117845 0.000053192
22 H : -0.000034728 0.000098488 0.000106914
23 H : 0.000075535 -0.000065012 -0.000006333
24 H : 0.000053333 -0.000037077 0.000009310
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 ... 0.0014300795
RMS gradient ... 0.0001685365
MAX gradient ... 0.0003886555
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001700302 0.004590259 0.003710877
2 C : -0.003784275 -0.004624124 -0.004650847
3 C : 0.002249926 0.002602764 0.000172069
4 C : -0.002711270 -0.000626604 0.003789563
5 C : -0.002310930 -0.002917915 0.004154565
6 C : 0.001327494 0.001213881 -0.005418669
7 C : 0.000558363 0.002572726 0.007411996
8 C : 0.003254295 -0.001814202 -0.008326398
9 C : -0.002080347 -0.004875586 -0.003081745
10 C : -0.003128347 0.001354317 -0.001269593
11 H : 0.000852543 -0.001248883 -0.000324578
12 H : 0.000408644 0.000225814 0.000277188
13 H : 0.000321798 0.000496677 0.000194493
14 H : -0.000237046 -0.000293797 0.000041650
15 H : -0.000103550 -0.000949225 0.000528635
16 H : 0.000149085 -0.000158526 0.000149958
17 H : 0.001116072 0.001283669 0.000214295
18 H : 0.000042392 0.000068122 0.000246050
19 H : 0.000241791 0.000023899 -0.000096579
20 H : -0.000462413 0.001378097 0.000213340
21 H : 0.001019712 0.002324835 0.002115137
22 H : -0.000155465 0.001263855 -0.000317980
23 H : 0.001663346 -0.000888358 0.000418940
24 H : 0.000067882 -0.001001693 -0.000152366
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0006307454 0.0005464750 -0.0000513785
Norm of the Cartesian gradient ... 0.0203905373
RMS gradient ... 0.0024030479
MAX gradient ... 0.0083263984
-------
TIMINGS
-------
Total SCF gradient time .... 0.697 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.7%)
RI-J Coulomb gradient .... 0.142 sec ( 20.4%)
XC gradient .... 0.496 sec ( 71.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646075230 Eh
Current gradient norm .... 0.020390537 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 .... 0.970906748
Lowest eigenvalues of augmented Hessian:
-0.000959726 0.001625119 0.008441547 0.011392799 0.012909332
Length of the computed step .... 0.246633265
The final length of the internal step .... 0.246633265
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0229986706
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0678506884 RMS(Int)= 0.5812408114
Iter 5: RMS(Cart)= 0.0000000530 RMS(Int)= 0.0000000269
done
Storing new coordinates .... done
The predicted energy change is .... -0.000509052
Previously predicted energy change .... -0.000802323
Actually observed energy change .... -0.000847348
Ratio of predicted to observed change .... 1.056117905
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008473476 0.0000050000 NO
RMS gradient 0.0013019225 0.0001000000 NO
MAX gradient 0.0048460061 0.0003000000 NO
RMS step 0.0229986706 0.0020000000 NO
MAX step 0.0685102290 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0104 Max(Angles) 2.02
Max(Dihed) 3.93 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5063 0.001416 0.0045 1.5108
2. B(C 2,C 1) 1.5394 0.000183 -0.0041 1.5353
3. B(C 3,C 2) 1.5492 -0.000423 0.0104 1.5596
4. B(C 4,C 3) 1.5149 -0.001379 -0.0005 1.5144
5. B(C 5,C 4) 1.3528 -0.003023 0.0067 1.3595
6. B(C 6,C 5) 1.4712 0.002203 0.0066 1.4778
7. B(C 7,C 6) 1.3507 -0.004846 0.0079 1.3585
8. B(C 8,C 7) 1.4991 -0.004011 0.0064 1.5055
9. B(C 8,C 3) 1.5349 -0.004526 0.0086 1.5435
10. B(C 9,C 0) 1.3442 -0.000109 0.0037 1.3479
11. B(H 10,C 0) 1.1052 -0.000711 0.0019 1.1070
12. B(H 11,C 1) 1.1158 0.000048 0.0009 1.1168
13. B(H 12,C 1) 1.1080 -0.000589 0.0013 1.1094
14. B(H 13,C 2) 1.1123 0.000315 -0.0008 1.1114
15. B(H 14,C 2) 1.1127 -0.000294 0.0015 1.1142
16. B(H 15,C 3) 1.1122 -0.000175 -0.0011 1.1111
17. B(H 16,C 4) 1.1024 0.000276 0.0000 1.1025
18. B(H 17,C 5) 1.1011 -0.000222 0.0004 1.1015
19. B(H 18,C 6) 1.1010 -0.000173 0.0008 1.1017
20. B(H 19,C 7) 1.1034 0.000336 -0.0004 1.1029
21. B(H 20,C 8) 1.1183 0.000430 -0.0021 1.1162
22. B(H 21,C 8) 1.1127 0.000190 -0.0019 1.1108
23. B(H 22,C 9) 1.1032 -0.000167 0.0005 1.1036
24. B(H 23,C 9) 1.1022 0.000155 0.0004 1.1026
25. A(C 9,C 0,H 10) 118.50 -0.000071 0.82 119.33
26. A(C 1,C 0,C 9) 124.57 -0.002698 -0.20 124.37
27. A(C 1,C 0,H 10) 116.92 0.002769 -0.62 116.29
28. A(C 2,C 1,H 12) 110.80 0.001092 0.10 110.90
29. A(C 2,C 1,H 11) 108.49 0.000721 1.02 109.52
30. A(C 0,C 1,H 11) 108.77 -0.000017 -0.73 108.04
31. A(H 11,C 1,H 12) 106.94 -0.000165 -0.22 106.71
32. A(C 0,C 1,H 12) 109.95 0.001215 -1.03 108.92
33. A(C 0,C 1,C 2) 111.74 -0.002759 0.85 112.59
34. A(H 13,C 2,H 14) 105.90 -0.000951 0.24 106.14
35. A(C 3,C 2,H 14) 108.63 0.001228 -0.57 108.06
36. A(C 1,C 2,C 3) 114.28 -0.001440 0.60 114.88
37. A(C 1,C 2,H 14) 109.74 0.000836 0.51 110.25
38. A(C 3,C 2,H 13) 108.93 0.000491 -0.48 108.45
39. A(C 1,C 2,H 13) 109.04 -0.000140 -0.34 108.70
40. A(C 2,C 3,C 4) 109.80 -0.001970 -0.08 109.72
41. A(C 2,C 3,H 15) 106.65 -0.000390 -0.64 106.01
42. A(C 8,C 3,H 15) 108.52 -0.000452 0.60 109.11
43. A(C 4,C 3,C 8) 111.08 0.000276 -0.39 110.69
44. A(C 2,C 3,C 8) 112.01 0.002131 -0.51 111.50
45. A(C 4,C 3,H 15) 108.62 0.000360 1.10 109.72
46. A(C 5,C 4,H 16) 121.07 0.000951 -1.28 119.79
47. A(C 3,C 4,H 16) 117.49 -0.002583 1.08 118.57
48. A(C 3,C 4,C 5) 121.28 0.001635 0.14 121.41
49. A(C 6,C 5,H 17) 119.06 0.001303 -0.35 118.71
50. A(C 4,C 5,H 17) 120.99 0.001520 0.32 121.30
51. A(C 4,C 5,C 6) 119.95 -0.002823 0.04 119.99
52. A(C 5,C 6,H 18) 119.13 0.000379 -0.00 119.13
53. A(C 5,C 6,C 7) 119.99 -0.001030 -0.26 119.72
54. A(C 7,C 6,H 18) 120.81 0.000637 0.30 121.11
55. A(C 6,C 7,C 8) 121.54 0.003288 -0.15 121.39
56. A(C 8,C 7,H 19) 117.78 -0.002797 0.78 118.56
57. A(C 6,C 7,H 19) 120.57 -0.000496 -0.67 119.89
58. A(C 3,C 8,C 7) 112.77 -0.001738 -0.25 112.52
59. A(H 20,C 8,H 21) 103.37 -0.001858 1.02 104.39
60. A(C 7,C 8,H 21) 110.59 0.001341 0.42 111.01
61. A(C 3,C 8,H 21) 109.16 -0.000029 0.99 110.15
62. A(C 7,C 8,H 20) 109.54 0.001310 -1.28 108.26
63. A(C 3,C 8,H 20) 111.00 0.001009 -0.76 110.24
64. A(H 22,C 9,H 23) 115.77 -0.002020 2.02 117.79
65. A(C 0,C 9,H 23) 121.87 0.000037 -0.85 121.02
66. A(C 0,C 9,H 22) 122.36 0.001984 -1.17 121.19
67. D(C 2,C 1,C 0,C 9) 116.78 0.000393 -0.05 116.73
68. D(H 11,C 1,C 0,H 10) 57.82 -0.000432 1.07 58.89
69. D(C 2,C 1,C 0,H 10) -61.93 0.000392 -0.26 -62.18
70. D(H 11,C 1,C 0,C 9) -123.48 -0.000431 1.28 -122.19
71. D(H 12,C 1,C 0,C 9) -6.69 0.000046 -0.03 -6.72
72. D(C 3,C 2,C 1,H 11) 49.36 0.000617 3.65 53.01
73. D(H 13,C 2,C 1,H 12) 54.40 -0.000702 2.82 57.22
74. D(C 3,C 2,C 1,C 0) 169.27 -0.000631 3.93 173.19
75. D(H 13,C 2,C 1,C 0) -68.59 -0.001095 3.48 -65.11
76. D(H 13,C 2,C 1,H 11) 171.51 0.000153 3.20 174.70
77. D(C 3,C 2,C 1,H 12) -67.74 -0.000238 3.27 -64.48
78. D(C 4,C 3,C 2,H 14) 179.16 -0.000036 3.38 182.54
79. D(C 8,C 3,C 2,C 1) -179.81 -0.000626 1.79 -178.02
80. D(C 4,C 3,C 2,C 1) 56.28 -0.001050 2.73 59.01
81. D(C 4,C 3,C 2,H 13) -65.93 -0.000243 3.10 -62.82
82. D(C 8,C 3,C 2,H 14) -56.93 0.000388 2.44 -54.49
83. D(C 8,C 3,C 2,H 13) 57.98 0.000180 2.16 60.15
84. D(C 5,C 4,C 3,H 15) -150.92 -0.000630 1.30 -149.62
85. D(C 5,C 4,C 3,C 8) -31.64 -0.000793 2.44 -29.20
86. D(C 5,C 4,C 3,C 2) 92.81 0.000722 1.50 94.31
87. D(H 16,C 4,C 3,C 8) 152.94 -0.000857 2.55 155.49
88. D(H 16,C 4,C 3,C 2) -82.61 0.000658 1.61 -81.00
89. D(H 17,C 5,C 4,H 16) -0.29 0.000015 0.05 -0.24
90. D(H 17,C 5,C 4,C 3) -175.55 0.000108 0.11 -175.43
91. D(C 6,C 5,C 4,H 16) 179.62 -0.000239 -0.22 179.41
92. D(C 6,C 5,C 4,C 3) 4.37 -0.000146 -0.16 4.21
93. D(H 18,C 6,C 5,H 17) 10.44 -0.000112 -1.15 9.29
94. D(H 18,C 6,C 5,C 4) -169.48 0.000137 -0.88 -170.36
95. D(C 7,C 6,C 5,H 17) -166.51 0.000167 -2.26 -168.77
96. D(C 7,C 6,C 5,C 4) 13.57 0.000416 -1.99 11.58
97. D(C 8,C 7,C 6,C 5) -0.81 -0.000316 1.40 0.59
98. D(H 19,C 7,C 6,H 18) -1.67 -0.000219 0.30 -1.37
99. D(H 19,C 7,C 6,C 5) 175.23 -0.000513 1.41 176.64
100. D(C 8,C 7,C 6,H 18) -177.70 -0.000022 0.28 -177.42
101. D(H 21,C 8,C 7,C 6) -149.79 0.000054 -0.21 -150.00
102. D(H 20,C 8,C 7,H 19) -79.22 0.000926 -0.97 -80.20
103. D(C 3,C 8,C 7,H 19) 156.62 -0.000123 1.20 157.82
104. D(C 3,C 8,C 7,C 6) -27.24 -0.000235 1.17 -26.07
105. D(H 20,C 8,C 3,H 15) 37.07 -0.000873 1.02 38.09
106. D(H 20,C 8,C 3,C 4) -82.27 -0.001196 -0.44 -82.71
107. D(H 20,C 8,C 3,C 2) 154.54 -0.000384 0.33 154.87
108. D(H 20,C 8,C 7,C 6) 96.92 0.000814 -1.00 95.92
109. D(C 7,C 8,C 3,H 15) 160.42 0.000326 -1.44 158.98
110. D(C 7,C 8,C 3,C 4) 41.08 0.000003 -2.90 38.18
111. D(C 7,C 8,C 3,C 2) -82.11 0.000815 -2.13 -84.24
112. D(H 23,C 9,C 0,H 10) -0.12 0.000187 -0.47 -0.59
113. D(H 23,C 9,C 0,C 1) -178.81 0.000154 -0.67 -179.47
114. D(H 22,C 9,C 0,H 10) 179.85 0.000095 -0.27 179.57
115. D(H 22,C 9,C 0,C 1) 1.16 0.000061 -0.47 0.69
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.401 %)
Internal coordinates : 0.000 s ( 0.441 %)
B/P matrices and projection : 0.001 s (17.228 %)
Hessian update/contruction : 0.000 s ( 4.788 %)
Making the step : 0.001 s (13.622 %)
Converting the step to Cartesian: 0.000 s ( 1.542 %)
Storing new data : 0.000 s ( 0.401 %)
Checking convergence : 0.000 s ( 0.421 %)
Final printing : 0.003 s (61.158 %)
Total time : 0.005 s
Time for energy+gradient : 5.322 s
Time for complete geometry iter : 5.949 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.037534 -0.137014 -0.154890
C 1.690574 0.223710 -0.736298
C 0.626247 0.461129 0.344437
C -0.738838 0.997749 -0.185635
C -1.312442 0.016049 -1.187805
C -2.197821 -0.948616 -0.824850
C -2.704070 -1.008807 0.559995
C -2.478087 0.027004 1.407280
C -1.727449 1.258549 0.973356
C 3.661170 -1.315346 -0.353512
H 3.515084 0.627745 0.487474
H 1.814924 1.150101 -1.347418
H 1.373745 -0.578222 -1.434331
H 0.443939 -0.494879 0.881184
H 1.005767 1.177764 1.108546
H -0.516159 1.960500 -0.693702
H -0.934424 0.045084 -2.223026
H -2.548427 -1.702297 -1.547576
H -3.291270 -1.885192 0.877756
H -2.905821 0.004879 2.423637
H -2.475634 2.029742 0.671047
H -1.190089 1.716174 1.831055
H 3.209794 -2.102056 -0.982276
H 4.641755 -1.523746 0.105552
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.740107 -0.258919 -0.292700
1 C 6.0000 0 12.011 3.194723 0.422750 -1.391402
2 C 6.0000 0 12.011 1.183435 0.871408 0.650891
3 C 6.0000 0 12.011 -1.396201 1.885472 -0.350800
4 C 6.0000 0 12.011 -2.480157 0.030329 -2.244625
5 C 6.0000 0 12.011 -4.153280 -1.792625 -1.558741
6 C 6.0000 0 12.011 -5.109952 -1.906369 1.058238
7 C 6.0000 0 12.011 -4.682906 0.051030 2.659374
8 C 6.0000 0 12.011 -3.264406 2.378314 1.839376
9 C 6.0000 0 12.011 6.918609 -2.485644 -0.668040
10 H 1.0000 0 1.008 6.642546 1.186266 0.921191
11 H 1.0000 0 1.008 3.429709 2.173376 -2.546251
12 H 1.0000 0 1.008 2.596003 -1.092682 -2.710492
13 H 1.0000 0 1.008 0.838924 -0.935186 1.665197
14 H 1.0000 0 1.008 1.900624 2.225651 2.094849
15 H 1.0000 0 1.008 -0.975399 3.704807 -1.310907
16 H 1.0000 0 1.008 -1.765806 0.085196 -4.200911
17 H 1.0000 0 1.008 -4.815830 -3.216876 -2.924494
18 H 1.0000 0 1.008 -6.219599 -3.562497 1.658719
19 H 1.0000 0 1.008 -5.491205 0.009221 4.580010
20 H 1.0000 0 1.008 -4.678270 3.835656 1.268096
21 H 1.0000 0 1.008 -2.248943 3.243099 3.460193
22 H 1.0000 0 1.008 6.065632 -3.972311 -1.856232
23 H 1.0000 0 1.008 8.771645 -2.879462 0.199465
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.510780348817 0.00000000 0.00000000
C 2 1 0 1.535301093334 112.58734601 0.00000000
C 3 2 1 1.559612936125 114.88082907 173.20280023
C 4 3 2 1.515618514520 109.45878882 58.77585331
C 5 4 3 1.358753293654 121.99467196 94.21430477
C 6 5 4 1.475706240951 120.21011625 4.28647016
C 7 6 5 1.357153160195 119.84250439 11.71315003
C 8 7 6 1.506137700303 121.81630196 0.52272871
C 1 2 3 1.347901264843 124.36919384 116.73355443
H 1 2 3 1.107041788884 116.29286782 297.82437909
H 2 1 3 1.116750122102 108.02235020 121.05727634
H 2 1 3 1.109380556987 108.91538137 236.56705520
H 3 2 1 1.111434144187 108.70184420 294.89475390
H 3 2 1 1.114209852890 110.24732906 50.84566829
H 4 3 2 1.111128736126 106.14819133 300.61921352
H 5 4 3 1.102463169922 118.29885722 278.99767434
H 6 5 4 1.101495151550 121.19296340 184.65339046
H 7 6 5 1.101737939519 119.07441745 189.66569077
H 8 7 6 1.102917443654 119.69776625 176.56131199
H 9 8 7 1.116202694982 107.99342683 95.94897125
H 9 8 7 1.110776232359 110.82507114 209.73777068
H 10 1 2 1.103629439796 121.19050319 0.69354729
H 10 1 2 1.102594964057 121.02106716 180.52705140
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.854961107775 0.00000000 0.00000000
C 2 1 0 2.901298599512 112.58734601 0.00000000
C 3 2 1 2.947241324197 114.88082907 173.20280023
C 4 3 2 2.864103915942 109.45878882 58.77585331
C 5 4 3 2.567671608569 121.99467196 94.21430477
C 6 5 4 2.788680649515 120.21011625 4.28647016
C 7 6 5 2.564647794553 119.84250439 11.71315003
C 8 7 6 2.846187773546 121.81630196 0.52272871
C 1 2 3 2.547164246119 124.36919384 116.73355443
H 1 2 3 2.092005799797 116.29286782 297.82437909
H 2 1 3 2.110351890796 108.02235020 121.05727634
H 2 1 3 2.096425431002 108.91538137 236.56705520
H 3 2 1 2.100306148402 108.70184420 294.89475390
H 3 2 1 2.105551477679 110.24732906 50.84566829
H 4 3 2 2.099729010808 106.14819133 300.61921352
H 5 4 3 2.083353463887 118.29885722 278.99767434
H 6 5 4 2.081524174271 121.19296340 184.65339046
H 7 6 5 2.081982977042 119.07441745 189.66569077
H 8 7 6 2.084211916830 119.69776625 176.56131199
H 9 8 7 2.109317403461 107.99342683 95.94897125
H 9 8 7 2.099062875227 110.82507114 209.73777068
H 10 1 2 2.085557394546 121.19050319 0.69354729
H 10 1 2 2.083602518708 121.02106716 180.52705140
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4695
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11775
la=0 lb=0: 1560 shell pairs
la=1 lb=0: 1771 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 507 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.62
MB left = 4086.38
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 491.324595691218 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.327e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104782
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4366
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6183889657668260 0.00e+00 6.95e-04 4.03e-03 2.03e-02 0.700 0.1
2 -388.6195668575295485 -1.18e-03 6.52e-04 3.88e-03 1.58e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6204736402569324 -9.07e-04 5.14e-04 3.03e-03 1.15e-02 0.700 0.1
4 -388.6211172477713944 -6.44e-04 1.28e-03 7.53e-03 8.25e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6226281857149161 -1.51e-03 5.75e-05 3.57e-04 2.02e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6226292950129846 -1.11e-06 5.21e-05 2.49e-04 6.53e-05 0.1
7 -388.6226294475527538 -1.53e-07 2.56e-05 1.59e-04 8.41e-05 0.1
8 -388.6226296326055945 -1.85e-07 1.30e-05 6.88e-05 2.05e-05 0.1
9 -388.6226296425500095 -9.94e-09 7.98e-06 6.50e-05 3.63e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62262965187244 Eh -10574.95937 eV
Components:
Nuclear Repulsion : 491.32459569121772 Eh 13369.62195 eV
Electronic Energy : -879.94722534309017 Eh -23944.58132 eV
One Electron Energy: -1496.92072098302174 Eh -40733.28366 eV
Two Electron Energy: 616.97349563993157 Eh 16788.70234 eV
Virial components:
Potential Energy : -772.43858176726144 Eh -21019.12240 eV
Kinetic Energy : 383.81595211538894 Eh 10444.16303 eV
Virial Ratio : 2.01252339177148
DFT components:
N(Alpha) : 37.000074445235 electrons
N(Beta) : 37.000074445235 electrons
N(Total) : 74.000148890471 electrons
E(X) : -56.302154404251 Eh
E(C) : -2.425481423573 Eh
E(XC) : -58.727635827824 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.9444e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.5038e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.9769e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0226e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.6331e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0960e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023557325
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646186977034
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000355527 -0.000020435 0.000009205
2 C : 0.000330415 0.000069243 -0.000157528
3 C : 0.000270139 0.000174903 0.000141735
4 C : -0.000049692 0.000270690 -0.000049685
5 C : -0.000204887 -0.000038179 -0.000388012
6 C : -0.000347587 -0.000321750 -0.000266222
7 C : -0.000380908 -0.000309535 0.000101635
8 C : -0.000346336 -0.000026439 0.000334553
9 C : -0.000178685 0.000324947 0.000241181
10 C : 0.000331706 -0.000230525 -0.000026051
11 H : 0.000090232 -0.000000090 0.000011767
12 H : 0.000097041 0.000052317 -0.000048833
13 H : 0.000116586 -0.000017155 -0.000045516
14 H : 0.000083583 -0.000012043 0.000058805
15 H : 0.000080648 0.000065057 0.000065692
16 H : -0.000007034 0.000120704 -0.000041058
17 H : -0.000053553 -0.000013771 -0.000168176
18 H : -0.000060261 -0.000092374 -0.000083303
19 H : -0.000074996 -0.000092881 0.000036660
20 H : -0.000075541 -0.000012921 0.000115470
21 H : -0.000069872 0.000116394 0.000051648
22 H : -0.000034465 0.000098662 0.000106058
23 H : 0.000076031 -0.000066387 -0.000008405
24 H : 0.000051907 -0.000038430 0.000008379
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 ... 0.0014226153
RMS gradient ... 0.0001676568
MAX gradient ... 0.0003880118
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003023098 0.004731339 0.003150476
2 C : -0.006843109 -0.002315269 -0.001668829
3 C : 0.005232757 0.000818570 -0.000224919
4 C : -0.005010146 0.004183777 -0.002258381
5 C : 0.002427959 0.001434454 0.003741207
6 C : -0.000164073 -0.002953582 -0.008419764
7 C : -0.003678939 -0.003082782 0.006496854
8 C : 0.001871677 0.003040634 -0.002799598
9 C : 0.000440079 -0.000203902 0.002174780
10 C : -0.000119318 -0.004984518 -0.002422496
11 H : 0.000155428 0.000375239 0.000186441
12 H : 0.001833910 0.000121050 -0.000441273
13 H : 0.001217977 -0.000144136 -0.000193957
14 H : -0.000085365 -0.000157205 -0.000746707
15 H : -0.000703805 -0.000056762 0.001291613
16 H : 0.001518938 -0.000519421 0.000714603
17 H : -0.000135220 -0.000412019 -0.000185319
18 H : -0.000503621 -0.000641970 0.000691989
19 H : -0.000041596 -0.000685837 -0.000221242
20 H : -0.000654566 -0.000247441 -0.000203031
21 H : 0.000816234 0.000010089 0.001119783
22 H : -0.000619601 0.000668832 -0.000309974
23 H : -0.000663008 -0.000020415 -0.000328883
24 H : 0.000684309 0.001041275 0.000856626
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0004371621 0.0001777928 0.0002214512
Norm of the Cartesian gradient ... 0.0203619794
RMS gradient ... 0.0023996823
MAX gradient ... 0.0084197643
-------
TIMINGS
-------
Total SCF gradient time .... 0.685 sec
Densities .... 0.001 sec ( 0.2%)
One electron gradient .... 0.025 sec ( 3.7%)
RI-J Coulomb gradient .... 0.144 sec ( 21.0%)
XC gradient .... 0.482 sec ( 70.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646186977 Eh
Current gradient norm .... 0.020361979 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 .... 0.932948837
Lowest eigenvalues of augmented Hessian:
-0.001314010 0.002644184 0.010101817 0.011388098 0.013843136
Length of the computed step .... 0.385882879
The final length of the internal step .... 0.385882879
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0359837640
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0833078738 RMS(Int)= 0.0354185119
Iter 5: RMS(Cart)= 0.0000000748 RMS(Int)= 0.0000000544
done
Storing new coordinates .... done
The predicted energy change is .... -0.000754837
Previously predicted energy change .... -0.000509052
Actually observed energy change .... -0.000111747
Ratio of predicted to observed change .... 0.219519548
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001117469 0.0000050000 NO
RMS gradient 0.0012666474 0.0001000000 NO
MAX gradient 0.0055732116 0.0003000000 NO
RMS step 0.0359837640 0.0020000000 NO
MAX step 0.1152611500 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0106 Max(Angles) 1.08
Max(Dihed) 6.60 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5108 0.003028 -0.0078 1.5030
2. B(C 2,C 1) 1.5353 0.000296 0.0032 1.5385
3. B(C 3,C 2) 1.5596 0.003296 -0.0074 1.5522
4. B(C 4,C 3) 1.5156 0.001088 0.0046 1.5202
5. B(C 5,C 4) 1.3588 0.003597 -0.0012 1.3576
6. B(C 6,C 5) 1.4757 0.005573 -0.0106 1.4651
7. B(C 7,C 6) 1.3572 0.002461 0.0002 1.3574
8. B(C 8,C 7) 1.5061 0.000448 0.0044 1.5105
9. B(C 8,C 3) 1.5455 0.000730 0.0028 1.5484
10. B(C 9,C 0) 1.3479 0.003705 -0.0027 1.3452
11. B(H 10,C 0) 1.1070 0.000434 0.0005 1.1076
12. B(H 11,C 1) 1.1168 0.000546 -0.0009 1.1159
13. B(H 12,C 1) 1.1094 -0.000124 0.0010 1.1104
14. B(H 13,C 2) 1.1114 -0.000209 -0.0006 1.1109
15. B(H 14,C 2) 1.1142 0.000610 -0.0001 1.1141
16. B(H 15,C 3) 1.1111 -0.000472 0.0006 1.1117
17. B(H 16,C 4) 1.1025 0.000118 -0.0008 1.1016
18. B(H 17,C 5) 1.1015 0.000145 0.0004 1.1019
19. B(H 18,C 6) 1.1017 0.000502 -0.0001 1.1016
20. B(H 19,C 7) 1.1029 0.000070 -0.0009 1.1020
21. B(H 20,C 8) 1.1162 -0.000846 0.0009 1.1171
22. B(H 21,C 8) 1.1108 -0.000261 -0.0001 1.1107
23. B(H 22,C 9) 1.1036 0.000477 0.0002 1.1038
24. B(H 23,C 9) 1.1026 0.000767 -0.0008 1.1018
25. A(C 9,C 0,H 10) 119.33 0.001576 -0.65 118.68
26. A(C 1,C 0,C 9) 124.37 -0.002987 1.02 125.39
27. A(C 1,C 0,H 10) 116.29 0.001414 -0.38 115.92
28. A(C 2,C 1,H 12) 110.90 0.001155 -0.80 110.10
29. A(C 2,C 1,H 11) 109.52 0.001387 -0.90 108.62
30. A(C 0,C 1,H 11) 108.02 -0.001545 1.08 109.10
31. A(H 11,C 1,H 12) 106.69 -0.000182 -0.05 106.63
32. A(C 0,C 1,H 12) 108.92 -0.000664 0.30 109.21
33. A(C 0,C 1,C 2) 112.59 -0.000225 0.34 112.93
34. A(H 13,C 2,H 14) 106.14 -0.000302 0.31 106.44
35. A(C 3,C 2,H 14) 108.05 -0.000285 -0.08 107.97
36. A(C 1,C 2,C 3) 114.88 0.000706 -0.16 114.72
37. A(C 1,C 2,H 14) 110.25 0.001025 -0.97 109.28
38. A(C 3,C 2,H 13) 108.45 -0.000252 0.43 108.89
39. A(C 1,C 2,H 13) 108.70 -0.000982 0.50 109.20
40. A(C 2,C 3,C 4) 109.46 -0.001761 0.43 109.89
41. A(C 2,C 3,H 15) 106.15 -0.001218 1.08 107.23
42. A(C 8,C 3,H 15) 108.96 0.000573 -0.38 108.58
43. A(C 4,C 3,C 8) 111.29 -0.000118 0.01 111.29
44. A(C 2,C 3,C 8) 111.29 0.001442 -0.46 110.83
45. A(C 4,C 3,H 15) 109.56 0.001061 -0.66 108.90
46. A(C 5,C 4,H 16) 119.54 -0.001740 0.76 120.30
47. A(C 3,C 4,H 16) 118.30 -0.000889 0.01 118.31
48. A(C 3,C 4,C 5) 121.99 0.002658 -0.75 121.24
49. A(C 6,C 5,H 17) 118.60 0.000208 -0.13 118.46
50. A(C 4,C 5,H 17) 121.19 0.002363 -0.69 120.50
51. A(C 4,C 5,C 6) 120.21 -0.002570 0.82 121.03
52. A(C 5,C 6,H 18) 119.07 0.000481 -0.12 118.95
53. A(C 5,C 6,C 7) 119.84 -0.001974 0.57 120.41
54. A(C 7,C 6,H 18) 121.05 0.001496 -0.45 120.60
55. A(C 6,C 7,C 8) 121.82 0.003187 -0.97 120.85
56. A(C 8,C 7,H 19) 118.37 -0.001056 0.39 118.76
57. A(C 6,C 7,H 19) 119.70 -0.002115 0.60 120.30
58. A(C 3,C 8,C 7) 113.38 -0.000593 0.56 113.94
59. A(H 20,C 8,H 21) 104.40 -0.001015 0.58 104.98
60. A(C 7,C 8,H 21) 110.83 0.000809 -0.14 110.68
61. A(C 3,C 8,H 21) 109.82 0.000553 -0.51 109.31
62. A(C 7,C 8,H 20) 107.99 -0.000007 -0.23 107.76
63. A(C 3,C 8,H 20) 110.01 0.000210 -0.34 109.68
64. A(H 22,C 9,H 23) 117.79 0.001296 -1.04 116.75
65. A(C 0,C 9,H 23) 121.02 -0.001404 0.69 121.71
66. A(C 0,C 9,H 22) 121.19 0.000108 0.35 121.54
67. D(C 2,C 1,C 0,C 9) 116.73 0.000005 -0.54 116.19
68. D(H 11,C 1,C 0,H 10) 58.88 0.000319 -0.54 58.35
69. D(C 2,C 1,C 0,H 10) -62.18 -0.000224 -0.28 -62.46
70. D(H 11,C 1,C 0,C 9) -122.21 0.000549 -0.79 -123.00
71. D(H 12,C 1,C 0,C 9) -6.70 -0.000840 0.03 -6.67
72. D(C 3,C 2,C 1,H 11) 53.00 0.001052 -1.89 51.11
73. D(H 13,C 2,C 1,H 12) 57.22 -0.000853 -0.04 57.17
74. D(C 3,C 2,C 1,C 0) 173.20 -0.000095 -0.91 172.29
75. D(H 13,C 2,C 1,C 0) -65.11 -0.000678 -0.10 -65.21
76. D(H 13,C 2,C 1,H 11) 174.70 0.000468 -1.08 173.61
77. D(C 3,C 2,C 1,H 12) -64.48 -0.000269 -0.85 -65.33
78. D(C 4,C 3,C 2,H 14) -177.69 0.000976 -1.68 -179.37
79. D(C 8,C 3,C 2,C 1) -177.79 -0.001035 -0.25 -178.04
80. D(C 4,C 3,C 2,C 1) 58.78 -0.000634 -0.28 58.50
81. D(C 4,C 3,C 2,H 13) -63.05 0.000347 -1.13 -64.18
82. D(C 8,C 3,C 2,H 14) -54.26 0.000575 -1.65 -55.91
83. D(C 8,C 3,C 2,H 13) 60.38 -0.000055 -1.10 59.28
84. D(C 5,C 4,C 3,H 15) -149.78 -0.000971 -3.77 -153.55
85. D(C 5,C 4,C 3,C 8) -29.22 0.000374 -4.62 -33.84
86. D(C 5,C 4,C 3,C 2) 94.21 0.000893 -4.90 89.31
87. D(H 16,C 4,C 3,C 8) 155.57 0.000054 -4.19 151.38
88. D(H 16,C 4,C 3,C 2) -81.00 0.000573 -4.47 -85.48
89. D(H 17,C 5,C 4,H 16) -0.19 0.000237 -0.20 -0.39
90. D(H 17,C 5,C 4,C 3) -175.35 -0.000129 0.22 -175.13
91. D(C 6,C 5,C 4,H 16) 179.45 0.000278 0.01 179.45
92. D(C 6,C 5,C 4,C 3) 4.29 -0.000089 0.43 4.71
93. D(H 18,C 6,C 5,H 17) 9.31 -0.000029 2.23 11.54
94. D(H 18,C 6,C 5,C 4) -170.33 -0.000076 2.01 -168.33
95. D(C 7,C 6,C 5,H 17) -168.64 -0.000176 2.42 -166.22
96. D(C 7,C 6,C 5,C 4) 11.71 -0.000224 2.20 13.91
97. D(C 8,C 7,C 6,C 5) 0.52 -0.000195 0.24 0.77
98. D(H 19,C 7,C 6,H 18) -1.35 -0.000111 0.12 -1.23
99. D(H 19,C 7,C 6,C 5) 176.56 0.000016 -0.06 176.51
100. D(C 8,C 7,C 6,H 18) -177.39 -0.000322 0.42 -176.97
101. D(H 21,C 8,C 7,C 6) -150.26 -0.000313 -4.45 -154.71
102. D(H 20,C 8,C 7,H 19) -80.14 0.000313 -4.57 -84.71
103. D(C 3,C 8,C 7,H 19) 157.69 0.000439 -4.50 153.19
104. D(C 3,C 8,C 7,C 6) -26.22 0.000604 -4.80 -31.02
105. D(H 20,C 8,C 3,H 15) 38.10 0.000479 5.56 43.65
106. D(H 20,C 8,C 3,C 4) -82.81 -0.001148 6.60 -76.21
107. D(H 20,C 8,C 3,C 2) 154.81 0.000179 6.36 161.17
108. D(H 20,C 8,C 7,C 6) 95.95 0.000477 -4.86 91.09
109. D(C 7,C 8,C 3,H 15) 159.14 0.000216 5.54 164.68
110. D(C 7,C 8,C 3,C 4) 38.23 -0.001411 6.59 44.82
111. D(C 7,C 8,C 3,C 2) -84.15 -0.000084 6.35 -77.81
112. D(H 23,C 9,C 0,H 10) -0.59 0.000101 -0.08 -0.67
113. D(H 23,C 9,C 0,C 1) -179.47 -0.000131 0.18 -179.29
114. D(H 22,C 9,C 0,H 10) 179.57 0.000078 -0.01 179.56
115. D(H 22,C 9,C 0,C 1) 0.69 -0.000154 0.25 0.94
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.934 %)
Internal coordinates : 0.000 s ( 1.303 %)
B/P matrices and projection : 0.002 s (33.739 %)
Hessian update/contruction : 0.000 s ( 6.431 %)
Making the step : 0.001 s (21.942 %)
Converting the step to Cartesian: 0.000 s ( 2.368 %)
Storing new data : 0.000 s ( 0.521 %)
Checking convergence : 0.000 s ( 0.760 %)
Final printing : 0.001 s (31.914 %)
Total time : 0.005 s
Time for energy+gradient : 4.792 s
Time for complete geometry iter : 5.438 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.010512 -0.162735 -0.143769
C 1.676358 0.208417 -0.727999
C 0.600528 0.454839 0.343814
C -0.738595 1.021888 -0.199002
C -1.336881 0.074644 -1.223890
C -2.180674 -0.916151 -0.833218
C -2.608999 -1.026638 0.566863
C -2.399527 0.003282 1.429315
C -1.742134 1.274229 0.948188
C 3.637443 -1.339915 -0.318968
H 3.488282 0.603627 0.497444
H 1.789749 1.135880 -1.338028
H 1.346150 -0.591818 -1.423345
H 0.396621 -0.495354 0.881968
H 0.994024 1.169155 1.102827
H -0.505515 1.990532 -0.692233
H -1.008617 0.153235 -2.272554
H -2.556527 -1.653857 -1.560350
H -3.131298 -1.938949 0.896227
H -2.767031 -0.049860 2.466844
H -2.542145 1.976411 0.609203
H -1.234837 1.800744 1.784314
H 3.200797 -2.139468 -0.942204
H 4.612320 -1.552135 0.148555
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.689043 -0.307524 -0.271684
1 C 6.0000 0 12.011 3.167858 0.393851 -1.375719
2 C 6.0000 0 12.011 1.134834 0.859522 0.649714
3 C 6.0000 0 12.011 -1.395743 1.931089 -0.376060
4 C 6.0000 0 12.011 -2.526339 0.141057 -2.312817
5 C 6.0000 0 12.011 -4.120877 -1.731275 -1.574553
6 C 6.0000 0 12.011 -4.930294 -1.940065 1.071216
7 C 6.0000 0 12.011 -4.534448 0.006201 2.701013
8 C 6.0000 0 12.011 -3.292157 2.407944 1.791815
9 C 6.0000 0 12.011 6.873770 -2.532071 -0.602763
10 H 1.0000 0 1.008 6.591897 1.140689 0.940033
11 H 1.0000 0 1.008 3.382135 2.146502 -2.528506
12 H 1.0000 0 1.008 2.543855 -1.118375 -2.689732
13 H 1.0000 0 1.008 0.749504 -0.936084 1.666678
14 H 1.0000 0 1.008 1.878434 2.209383 2.084041
15 H 1.0000 0 1.008 -0.955285 3.761560 -1.308132
16 H 1.0000 0 1.008 -1.906010 0.289571 -4.294505
17 H 1.0000 0 1.008 -4.831136 -3.125338 -2.948634
18 H 1.0000 0 1.008 -5.917296 -3.664082 1.693624
19 H 1.0000 0 1.008 -5.228931 -0.094221 4.661659
20 H 1.0000 0 1.008 -4.803958 3.734876 1.151227
21 H 1.0000 0 1.008 -2.333503 3.402913 3.371866
22 H 1.0000 0 1.008 6.048629 -4.043010 -1.780507
23 H 1.0000 0 1.008 8.716022 -2.933109 0.280727
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503011633365 0.00000000 0.00000000
C 2 1 0 1.538479002878 112.92166573 0.00000000
C 3 2 1 1.552239232089 114.71855178 172.27837374
C 4 3 2 1.518424101743 110.36890510 58.87617910
C 5 4 3 1.358781414062 120.36481324 89.49455711
C 6 5 4 1.468296875123 120.67591576 4.66827921
C 7 6 5 1.359571973238 120.19438873 13.69072725
C 8 7 6 1.509621153477 120.17781249 0.83383791
C 1 2 3 1.345172655229 125.39236707 116.17817059
H 1 2 3 1.107577595058 115.91736461 297.51725669
H 2 1 3 1.115876647029 109.11967421 120.85827670
H 2 1 3 1.110369024371 109.23408804 237.12363919
H 3 2 1 1.110880784132 109.19880935 294.78710597
H 3 2 1 1.114085686894 109.28966794 50.86556973
H 4 3 2 1.111698734164 107.01234148 300.31872489
H 5 4 3 1.101648607942 118.72420530 274.56286034
H 6 5 4 1.101906071386 120.68121081 184.74280808
H 7 6 5 1.101629745860 119.05914728 191.59848727
H 8 7 6 1.101975653552 120.62008091 176.63470598
H 9 8 7 1.117133666348 108.30279676 91.07961490
H 9 8 7 1.110709977034 110.98130490 205.74908389
H 10 1 2 1.103797349089 121.53882141 0.93711001
H 10 1 2 1.101817412764 121.71238477 180.70297868
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840280363158 0.00000000 0.00000000
C 2 1 0 2.907303978228 112.92166573 0.00000000
C 3 2 1 2.933307042976 114.71855178 172.27837374
C 4 3 2 2.869405707440 110.36890510 58.87617910
C 5 4 3 2.567724748440 120.36481324 89.49455711
C 6 5 4 2.774678977275 120.67591576 4.66827921
C 7 6 5 2.569218688775 120.19438873 13.69072725
C 8 7 6 2.852770546046 120.17781249 0.83383791
C 1 2 3 2.542007921223 125.39236707 116.17817059
H 1 2 3 2.093018326727 115.91736461 297.51725669
H 2 1 3 2.108701262124 109.11967421 120.85827670
H 2 1 3 2.098293363651 109.23408804 237.12363919
H 3 2 1 2.099260449445 109.19880935 294.78710597
H 3 2 1 2.105316837951 109.28966794 50.86556973
H 4 3 2 2.100806150997 107.01234148 300.31872489
H 5 4 3 2.081814164825 118.72420530 274.56286034
H 6 5 4 2.082300700225 120.68121081 184.74280808
H 7 6 5 2.081778520656 119.05914728 191.59848727
H 8 7 6 2.082432191463 120.62008091 176.63470598
H 9 8 7 2.111076684381 108.30279676 91.07961490
H 9 8 7 2.098937670808 110.98130490 205.74908389
H 10 1 2 2.085874697126 121.53882141 0.93711001
H 10 1 2 2.082133159710 121.71238477 180.70297868
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4707
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11816
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1777 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 510 shell pairs
la=2 lb=1: 289 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.64
MB left = 4086.36
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.938329751043 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.794e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104740
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6162893769765105 0.00e+00 9.40e-04 5.60e-03 2.50e-02 0.700 0.1
2 -388.6181500149615431 -1.86e-03 8.94e-04 5.23e-03 1.94e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6196123255007251 -1.46e-03 7.13e-04 4.16e-03 1.41e-02 0.700 0.1
4 -388.6206563852181262 -1.04e-03 1.78e-03 1.02e-02 9.98e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6231100707976793 -2.45e-03 8.00e-05 7.13e-04 2.64e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6231123402775438 -2.27e-06 7.76e-05 7.02e-04 1.15e-04 0.1
7 -388.6231127498042497 -4.10e-07 4.09e-05 3.18e-04 1.04e-04 0.1
8 -388.6231127167800423 3.30e-08 3.54e-05 2.93e-04 1.51e-04 0.1
9 -388.6231129441489429 -2.27e-07 1.67e-05 1.33e-04 2.21e-05 0.1
10 -388.6231129407352682 3.41e-09 1.15e-05 9.80e-05 2.30e-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 : -388.62311298232157 Eh -10574.97253 eV
Components:
Nuclear Repulsion : 492.93832975104317 Eh 13413.53388 eV
Electronic Energy : -881.56144273336474 Eh -23988.50641 eV
One Electron Energy: -1500.14667675424789 Eh -40821.06638 eV
Two Electron Energy: 618.58523402088315 Eh 16832.55997 eV
Virial components:
Potential Energy : -772.45823517466397 Eh -21019.65720 eV
Kinetic Energy : 383.83512219234245 Eh 10444.68467 eV
Virial Ratio : 2.01247408200331
DFT components:
N(Alpha) : 37.000065333970 electrons
N(Beta) : 37.000065333970 electrons
N(Total) : 74.000130667940 electrons
E(X) : -56.307250172718 Eh
E(C) : -2.426293934032 Eh
E(XC) : -58.733544106749 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.4137e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.7981e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1475e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6419e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3023e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.7884e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023698414
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646811396352
------------------------- --------------------
************************************************************
* 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 C : 0.000357982 -0.000023967 0.000009568
2 C : 0.000343883 0.000067845 -0.000157593
3 C : 0.000272224 0.000176197 0.000140082
4 C : -0.000054453 0.000275657 -0.000052763
5 C : -0.000214068 -0.000020661 -0.000395756
6 C : -0.000353760 -0.000315750 -0.000265545
7 C : -0.000375627 -0.000320343 0.000108714
8 C : -0.000336717 -0.000036369 0.000345381
9 C : -0.000187909 0.000325249 0.000234505
10 C : 0.000331966 -0.000232331 -0.000021687
11 H : 0.000090405 -0.000001485 0.000011593
12 H : 0.000099427 0.000050613 -0.000048670
13 H : 0.000120379 -0.000018770 -0.000046527
14 H : 0.000078294 -0.000011091 0.000057325
15 H : 0.000084719 0.000066720 0.000064927
16 H : -0.000006766 0.000123151 -0.000041319
17 H : -0.000055580 -0.000006804 -0.000172452
18 H : -0.000063244 -0.000092617 -0.000085558
19 H : -0.000073766 -0.000099301 0.000038755
20 H : -0.000074679 -0.000016691 0.000121591
21 H : -0.000071876 0.000112388 0.000049834
22 H : -0.000036851 0.000103345 0.000104231
23 H : 0.000074675 -0.000066383 -0.000007484
24 H : 0.000051342 -0.000038602 0.000008851
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 ... 0.0014358255
RMS gradient ... 0.0001692137
MAX gradient ... 0.0003957556
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000153524 0.000880151 -0.000180791
2 C : 0.000103633 -0.000104187 0.000244011
3 C : 0.000669582 -0.000779129 0.000143601
4 C : -0.000646603 0.001398850 -0.000467736
5 C : 0.000609144 0.001096391 -0.001371917
6 C : -0.000269051 -0.001631790 -0.001762097
7 C : -0.001409967 -0.002713495 0.000157993
8 C : 0.000942511 0.001603745 0.002455874
9 C : -0.000984279 0.000534112 0.000204249
10 C : -0.000187722 -0.000527055 -0.000216046
11 H : 0.000194467 0.000210024 0.000192300
12 H : -0.000042309 0.000169913 -0.000124274
13 H : 0.000476717 -0.000398645 0.000210409
14 H : -0.000321179 -0.000069600 -0.000470088
15 H : 0.000057860 0.000376335 0.000176315
16 H : 0.000759200 -0.000487632 -0.000270228
17 H : 0.000132387 0.000539992 0.000140609
18 H : -0.000106535 -0.000248343 0.000212585
19 H : 0.000035884 -0.000216492 0.000022772
20 H : -0.000185318 0.000189495 -0.000109469
21 H : 0.000328912 0.000353606 0.000956452
22 H : -0.000509642 0.000485062 -0.000124657
23 H : 0.000236160 -0.000445924 0.000008720
24 H : 0.000269670 -0.000215384 -0.000028587
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0004507925 0.0003575561 -0.0000596200
Norm of the Cartesian gradient ... 0.0062449337
RMS gradient ... 0.0007359725
MAX gradient ... 0.0027134946
-------
TIMINGS
-------
Total SCF gradient time .... 0.698 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.031 sec ( 4.5%)
RI-J Coulomb gradient .... 0.153 sec ( 21.9%)
XC gradient .... 0.480 sec ( 68.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646811396 Eh
Current gradient norm .... 0.006244934 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 .... 0.991959824
Lowest eigenvalues of augmented Hessian:
-0.000177823 0.003590134 0.010272608 0.011377304 0.014106446
Length of the computed step .... 0.127578934
The final length of the internal step .... 0.127578934
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0118967969
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0330507545 RMS(Int)= 0.0118785485
done
Storing new coordinates .... done
The predicted energy change is .... -0.000090359
Previously predicted energy change .... -0.000754837
Actually observed energy change .... -0.000624419
Ratio of predicted to observed change .... 0.827224309
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006244193 0.0000050000 NO
RMS gradient 0.0006057724 0.0001000000 NO
MAX gradient 0.0033544673 0.0003000000 NO
RMS step 0.0118967969 0.0020000000 NO
MAX step 0.0417482499 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0028 Max(Angles) 0.29
Max(Dihed) 2.39 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5030 0.000259 -0.0009 1.5021
2. B(C 2,C 1) 1.5385 0.000612 -0.0002 1.5382
3. B(C 3,C 2) 1.5522 0.001449 -0.0027 1.5495
4. B(C 4,C 3) 1.5184 0.000894 -0.0012 1.5172
5. B(C 5,C 4) 1.3588 0.002339 -0.0020 1.3568
6. B(C 6,C 5) 1.4683 0.002196 -0.0028 1.4655
7. B(C 7,C 6) 1.3596 0.003354 -0.0024 1.3572
8. B(C 8,C 7) 1.5096 0.000873 -0.0015 1.5081
9. B(C 8,C 3) 1.5449 0.001907 -0.0012 1.5437
10. B(C 9,C 0) 1.3452 0.001218 -0.0011 1.3441
11. B(H 10,C 0) 1.1076 0.000343 -0.0005 1.1071
12. B(H 11,C 1) 1.1159 0.000205 -0.0004 1.1155
13. B(H 12,C 1) 1.1104 0.000010 -0.0001 1.1103
14. B(H 13,C 2) 1.1109 -0.000107 0.0003 1.1112
15. B(H 14,C 2) 1.1141 0.000383 -0.0006 1.1135
16. B(H 15,C 3) 1.1117 -0.000146 0.0004 1.1121
17. B(H 16,C 4) 1.1016 -0.000053 0.0001 1.1017
18. B(H 17,C 5) 1.1019 0.000064 -0.0000 1.1019
19. B(H 18,C 6) 1.1016 0.000169 -0.0002 1.1014
20. B(H 19,C 7) 1.1020 -0.000053 0.0001 1.1021
21. B(H 20,C 8) 1.1171 -0.000306 0.0004 1.1175
22. B(H 21,C 8) 1.1107 -0.000097 0.0004 1.1111
23. B(H 22,C 9) 1.1038 0.000224 -0.0003 1.1035
24. B(H 23,C 9) 1.1018 0.000268 -0.0004 1.1014
25. A(C 9,C 0,H 10) 118.68 0.000028 -0.07 118.61
26. A(C 1,C 0,C 9) 125.39 -0.000171 0.11 125.50
27. A(C 1,C 0,H 10) 115.92 0.000143 -0.04 115.88
28. A(C 2,C 1,H 12) 110.11 0.000099 -0.03 110.07
29. A(C 2,C 1,H 11) 108.59 -0.000152 -0.13 108.46
30. A(C 0,C 1,H 11) 109.12 -0.000173 0.12 109.24
31. A(H 11,C 1,H 12) 106.67 0.000167 -0.04 106.63
32. A(C 0,C 1,H 12) 109.23 -0.000626 0.22 109.45
33. A(C 0,C 1,C 2) 112.92 0.000661 -0.12 112.80
34. A(H 13,C 2,H 14) 106.45 0.000218 -0.06 106.39
35. A(C 3,C 2,H 14) 107.98 -0.000400 0.04 108.02
36. A(C 1,C 2,C 3) 114.72 0.001480 -0.16 114.56
37. A(C 1,C 2,H 14) 109.29 -0.000319 -0.11 109.18
38. A(C 3,C 2,H 13) 108.88 -0.000521 0.15 109.03
39. A(C 1,C 2,H 13) 109.20 -0.000534 0.15 109.35
40. A(C 2,C 3,C 4) 110.37 -0.000302 0.27 110.64
41. A(C 2,C 3,H 15) 107.01 -0.000149 0.05 107.06
42. A(C 8,C 3,H 15) 108.86 0.000641 -0.29 108.58
43. A(C 4,C 3,C 8) 110.31 0.000513 0.08 110.39
44. A(C 2,C 3,C 8) 111.12 -0.000296 0.13 111.26
45. A(C 4,C 3,H 15) 109.07 -0.000422 -0.25 108.82
46. A(C 5,C 4,H 16) 120.71 0.000469 0.00 120.72
47. A(C 3,C 4,H 16) 118.72 -0.000623 -0.02 118.70
48. A(C 3,C 4,C 5) 120.36 0.000154 0.03 120.39
49. A(C 6,C 5,H 17) 118.64 -0.000130 0.07 118.72
50. A(C 4,C 5,H 17) 120.68 0.000516 -0.15 120.53
51. A(C 4,C 5,C 6) 120.68 -0.000386 0.08 120.75
52. A(C 5,C 6,H 18) 119.06 0.000091 0.00 119.06
53. A(C 5,C 6,C 7) 120.19 -0.000337 0.07 120.26
54. A(C 7,C 6,H 18) 120.71 0.000250 -0.07 120.64
55. A(C 6,C 7,C 8) 120.18 0.000205 0.01 120.18
56. A(C 8,C 7,H 19) 119.07 -0.000200 -0.09 118.98
57. A(C 6,C 7,H 19) 120.62 -0.000007 0.10 120.72
58. A(C 3,C 8,C 7) 112.46 -0.000200 0.15 112.61
59. A(H 20,C 8,H 21) 104.92 -0.000902 0.10 105.03
60. A(C 7,C 8,H 21) 110.98 0.000289 -0.18 110.80
61. A(C 3,C 8,H 21) 109.86 0.000222 -0.07 109.79
62. A(C 7,C 8,H 20) 108.30 0.000201 0.03 108.34
63. A(C 3,C 8,H 20) 110.03 0.000350 -0.05 109.98
64. A(H 22,C 9,H 23) 116.75 -0.000455 -0.05 116.70
65. A(C 0,C 9,H 23) 121.71 -0.000019 0.07 121.78
66. A(C 0,C 9,H 22) 121.54 0.000475 -0.03 121.51
67. D(C 2,C 1,C 0,C 9) 116.18 -0.000077 0.46 116.64
68. D(H 11,C 1,C 0,H 10) 58.38 0.000012 0.33 58.70
69. D(C 2,C 1,C 0,H 10) -62.48 -0.000108 0.48 -62.01
70. D(H 11,C 1,C 0,C 9) -122.96 0.000043 0.31 -122.65
71. D(H 12,C 1,C 0,C 9) -6.70 -0.000204 0.42 -6.27
72. D(C 3,C 2,C 1,H 11) 51.12 -0.000144 0.32 51.44
73. D(H 13,C 2,C 1,H 12) 57.18 -0.000358 0.68 57.86
74. D(C 3,C 2,C 1,C 0) 172.28 -0.000040 0.31 172.59
75. D(H 13,C 2,C 1,C 0) -65.21 -0.000086 0.51 -64.71
76. D(H 13,C 2,C 1,H 11) 173.63 -0.000190 0.52 174.14
77. D(C 3,C 2,C 1,H 12) -65.33 -0.000312 0.49 -64.85
78. D(C 4,C 3,C 2,H 14) -179.00 0.000017 -0.06 -179.06
79. D(C 8,C 3,C 2,C 1) -178.41 -0.000028 0.55 -177.87
80. D(C 4,C 3,C 2,C 1) 58.88 -0.000268 0.16 59.04
81. D(C 4,C 3,C 2,H 13) -63.81 -0.000210 -0.04 -63.84
82. D(C 8,C 3,C 2,H 14) -56.29 0.000257 0.32 -55.97
83. D(C 8,C 3,C 2,H 13) 58.91 0.000030 0.35 59.26
84. D(C 5,C 4,C 3,H 15) -153.21 -0.000967 2.05 -151.17
85. D(C 5,C 4,C 3,C 8) -33.69 -0.000130 1.54 -32.15
86. D(C 5,C 4,C 3,C 2) 89.49 -0.000360 1.97 91.47
87. D(H 16,C 4,C 3,C 8) 151.38 -0.000144 1.11 152.49
88. D(H 16,C 4,C 3,C 2) -85.44 -0.000373 1.55 -83.89
89. D(H 17,C 5,C 4,H 16) -0.43 0.000003 0.03 -0.40
90. D(H 17,C 5,C 4,C 3) -175.26 0.000046 -0.39 -175.65
91. D(C 6,C 5,C 4,H 16) 179.50 -0.000123 -0.07 179.43
92. D(C 6,C 5,C 4,C 3) 4.67 -0.000081 -0.49 4.18
93. D(H 18,C 6,C 5,H 17) 11.53 0.000001 -0.43 11.09
94. D(H 18,C 6,C 5,C 4) -168.40 0.000124 -0.34 -168.74
95. D(C 7,C 6,C 5,H 17) -166.38 -0.000133 -0.43 -166.81
96. D(C 7,C 6,C 5,C 4) 13.69 -0.000009 -0.33 13.36
97. D(C 8,C 7,C 6,C 5) 0.83 0.000099 -0.07 0.76
98. D(H 19,C 7,C 6,H 18) -1.24 -0.000058 0.23 -1.01
99. D(H 19,C 7,C 6,C 5) 176.63 0.000075 0.23 176.86
100. D(C 8,C 7,C 6,H 18) -177.04 -0.000034 -0.07 -177.11
101. D(H 21,C 8,C 7,C 6) -154.25 -0.000352 1.30 -152.95
102. D(H 20,C 8,C 7,H 19) -84.79 0.000475 0.95 -83.84
103. D(C 3,C 8,C 7,H 19) 153.40 0.000024 0.88 154.28
104. D(C 3,C 8,C 7,C 6) -30.73 0.000008 1.18 -29.55
105. D(H 20,C 8,C 3,H 15) 43.69 0.000025 -2.36 41.32
106. D(H 20,C 8,C 3,C 4) -75.96 -0.000166 -1.88 -77.84
107. D(H 20,C 8,C 3,C 2) 161.30 0.000064 -2.39 158.90
108. D(H 20,C 8,C 7,C 6) 91.08 0.000459 1.25 92.33
109. D(C 7,C 8,C 3,H 15) 164.51 0.000391 -2.24 162.27
110. D(C 7,C 8,C 3,C 4) 44.86 0.000200 -1.76 43.10
111. D(C 7,C 8,C 3,C 2) -77.88 0.000430 -2.27 -80.15
112. D(H 23,C 9,C 0,H 10) -0.67 -0.000043 0.10 -0.57
113. D(H 23,C 9,C 0,C 1) -179.30 -0.000076 0.11 -179.18
114. D(H 22,C 9,C 0,H 10) 179.56 -0.000035 0.07 179.63
115. D(H 22,C 9,C 0,C 1) 0.94 -0.000067 0.09 1.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.917 %)
Internal coordinates : 0.000 s ( 1.208 %)
B/P matrices and projection : 0.002 s (53.309 %)
Hessian update/contruction : 0.000 s ( 5.255 %)
Making the step : 0.001 s (15.496 %)
Converting the step to Cartesian: 0.000 s ( 1.655 %)
Storing new data : 0.000 s ( 0.403 %)
Checking convergence : 0.000 s ( 0.492 %)
Final printing : 0.001 s (21.243 %)
Total time : 0.004 s
Time for energy+gradient : 4.928 s
Time for complete geometry iter : 5.575 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.018059 -0.154772 -0.147506
C 1.682004 0.210455 -0.728887
C 0.608829 0.449340 0.346949
C -0.733535 1.002626 -0.194254
C -1.330078 0.050097 -1.213989
C -2.196605 -0.919731 -0.828037
C -2.647087 -1.013727 0.562702
C -2.427829 0.011494 1.423834
C -1.732994 1.264825 0.953521
C 3.655868 -1.323562 -0.330914
H 3.488476 0.609836 0.500418
H 1.787047 1.140550 -1.335735
H 1.351489 -0.587914 -1.426119
H 0.416128 -0.499672 0.891840
H 1.000013 1.170223 1.100087
H -0.510290 1.969750 -0.695850
H -0.986008 0.112241 -2.258739
H -2.573334 -1.655330 -1.556793
H -3.195912 -1.911733 0.887480
H -2.809537 -0.030767 2.456877
H -2.512417 1.993440 0.621179
H -1.211254 1.765689 1.796985
H 3.227975 -2.121356 -0.961940
H 4.630992 -1.531998 0.136890
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.703305 -0.292478 -0.278745
1 C 6.0000 0 12.011 3.178527 0.397702 -1.377397
2 C 6.0000 0 12.011 1.150521 0.849129 0.655639
3 C 6.0000 0 12.011 -1.386180 1.894689 -0.367088
4 C 6.0000 0 12.011 -2.513483 0.094669 -2.294106
5 C 6.0000 0 12.011 -4.150981 -1.738039 -1.564764
6 C 6.0000 0 12.011 -5.002269 -1.915666 1.063353
7 C 6.0000 0 12.011 -4.587931 0.021721 2.690657
8 C 6.0000 0 12.011 -3.274884 2.390174 1.801894
9 C 6.0000 0 12.011 6.908589 -2.501170 -0.625336
10 H 1.0000 0 1.008 6.592264 1.152423 0.945653
11 H 1.0000 0 1.008 3.377029 2.155326 -2.524174
12 H 1.0000 0 1.008 2.553945 -1.110997 -2.694973
13 H 1.0000 0 1.008 0.786367 -0.944243 1.685333
14 H 1.0000 0 1.008 1.889750 2.211401 2.078864
15 H 1.0000 0 1.008 -0.964308 3.722288 -1.314966
16 H 1.0000 0 1.008 -1.863286 0.212104 -4.268399
17 H 1.0000 0 1.008 -4.862896 -3.128120 -2.941912
18 H 1.0000 0 1.008 -6.039398 -3.612652 1.677095
19 H 1.0000 0 1.008 -5.309255 -0.058141 4.642825
20 H 1.0000 0 1.008 -4.747780 3.767055 1.173859
21 H 1.0000 0 1.008 -2.288939 3.336668 3.395809
22 H 1.0000 0 1.008 6.099989 -4.008783 -1.817803
23 H 1.0000 0 1.008 8.751307 -2.895057 0.258685
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502144325946 0.00000000 0.00000000
C 2 1 0 1.538243795835 112.80478438 0.00000000
C 3 2 1 1.549506080579 114.55515897 172.58905011
C 4 3 2 1.517575078623 110.55542448 58.96345175
C 5 4 3 1.356610321779 120.57248377 91.43105103
C 6 5 4 1.464897818071 120.82323818 4.19512965
C 7 6 5 1.356724289572 120.29137057 13.40225232
C 8 7 6 1.508253488591 120.29614835 0.74214591
C 1 2 3 1.344064042885 125.49878527 116.63779635
H 1 2 3 1.107123884530 115.88123866 297.99547557
H 2 1 3 1.115515359372 109.23958288 120.70435359
H 2 1 3 1.110299736495 109.44984821 237.09194376
H 3 2 1 1.111153279561 109.34930122 295.29442512
H 3 2 1 1.113514343532 109.17702060 51.31968739
H 4 3 2 1.112099186777 107.10675308 300.61294434
H 5 4 3 1.101703090256 118.62297464 276.10392701
H 6 5 4 1.101869484941 120.49617878 184.37547575
H 7 6 5 1.101410213757 119.04504228 191.27089680
H 8 7 6 1.102118386822 120.66289114 176.82716746
H 9 8 7 1.117510779598 108.25338867 92.32056581
H 9 8 7 1.111083692656 110.74484388 206.96348306
H 10 1 2 1.103522492541 121.51372128 1.02455345
H 10 1 2 1.101432707888 121.78445557 180.81804086
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.838641389661 0.00000000 0.00000000
C 2 1 0 2.906859501332 112.80478438 0.00000000
C 3 2 1 2.928142135140 114.55515897 172.58905011
C 4 3 2 2.867801286261 110.55542448 58.96345175
C 5 4 3 2.563621978613 120.57248377 91.43105103
C 6 5 4 2.768255690334 120.82323818 4.19512965
C 7 6 5 2.563837346529 120.29137057 13.40225232
C 8 7 6 2.850186033969 120.29614835 0.74214591
C 1 2 3 2.539912947503 125.49878527 116.63779635
H 1 2 3 2.092160938085 115.88123866 297.99547557
H 2 1 3 2.108018527396 109.23958288 120.70435359
H 2 1 3 2.098162428540 109.44984821 237.09194376
H 3 2 1 2.099775391179 109.34930122 295.29442512
H 3 2 1 2.104237155469 109.17702060 51.31968739
H 4 3 2 2.101562896765 107.10675308 300.61294434
H 5 4 3 2.081917121479 118.62297464 276.10392701
H 6 5 4 2.082231561864 120.49617878 184.37547575
H 7 6 5 2.081363665104 119.04504228 191.27089680
H 8 7 6 2.082701918254 120.66289114 176.82716746
H 9 8 7 2.111789325146 108.25338867 92.32056581
H 9 8 7 2.099643890985 110.74484388 206.96348306
H 10 1 2 2.085355293525 121.51372128 1.02455345
H 10 1 2 2.081406172851 121.78445557 180.81804086
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4701
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11808
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1774 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.735977488921 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.519e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104749
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
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: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6221753825128644 0.00e+00 3.75e-04 2.84e-03 1.04e-02 0.700 0.1
2 -388.6224667092710661 -2.91e-04 3.56e-04 2.75e-03 8.06e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6226954070398278 -2.29e-04 2.81e-04 2.17e-03 5.85e-03 0.700 0.1
4 -388.6228585792615604 -1.63e-04 6.94e-04 5.30e-03 4.15e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6232411626730254 -3.83e-04 2.79e-05 2.63e-04 1.09e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6232414496835190 -2.87e-07 2.51e-05 2.82e-04 3.46e-05 0.1
7 -388.6232415010626937 -5.14e-08 9.84e-06 6.63e-05 2.01e-05 0.1
8 -388.6232415134029452 -1.23e-08 6.61e-06 5.21e-05 1.47e-05 0.1
9 -388.6232415131424887 2.60e-10 5.10e-06 4.02e-05 1.54e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62324150630047 Eh -10574.97602 eV
Components:
Nuclear Repulsion : 492.73597748892109 Eh 13408.02760 eV
Electronic Energy : -881.35921899522157 Eh -23983.00362 eV
One Electron Energy: -1499.72947946153386 Eh -40809.71386 eV
Two Electron Energy: 618.37026046631229 Eh 16826.71024 eV
Virial components:
Potential Energy : -772.49325683408642 Eh -21020.61019 eV
Kinetic Energy : 383.87001532778589 Eh 10445.63416 eV
Virial Ratio : 2.01238238463209
DFT components:
N(Alpha) : 37.000073213146 electrons
N(Beta) : 37.000073213146 electrons
N(Total) : 74.000146426292 electrons
E(X) : -56.315085906158 Eh
E(C) : -2.426738526233 Eh
E(XC) : -58.741824432391 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.6046e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0200e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.1037e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0943e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5402e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.7165e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023664744
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646906250571
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000357192 -0.000022827 0.000009668
2 C : 0.000337808 0.000068113 -0.000156968
3 C : 0.000273302 0.000173798 0.000141532
4 C : -0.000052297 0.000271836 -0.000052365
5 C : -0.000211359 -0.000027541 -0.000394263
6 C : -0.000352830 -0.000314992 -0.000264764
7 C : -0.000378531 -0.000314092 0.000105623
8 C : -0.000340186 -0.000032603 0.000342237
9 C : -0.000184199 0.000324579 0.000236039
10 C : 0.000333178 -0.000229997 -0.000023234
11 H : 0.000090452 -0.000001296 0.000011488
12 H : 0.000098562 0.000051132 -0.000048612
13 H : 0.000118333 -0.000018475 -0.000046123
14 H : 0.000081034 -0.000012877 0.000058797
15 H : 0.000083324 0.000065565 0.000064702
16 H : -0.000006634 0.000121735 -0.000041457
17 H : -0.000054721 -0.000009624 -0.000171361
18 H : -0.000062630 -0.000091923 -0.000084840
19 H : -0.000074581 -0.000096807 0.000037943
20 H : -0.000074925 -0.000015289 0.000119896
21 H : -0.000070923 0.000113815 0.000050321
22 H : -0.000035804 0.000101684 0.000104974
23 H : 0.000074761 -0.000065618 -0.000007818
24 H : 0.000051677 -0.000038294 0.000008585
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 ... 0.0014299131
RMS gradient ... 0.0001685169
MAX gradient ... 0.0003942633
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000130513 0.000108269 -0.000194381
2 C : 0.000442523 0.000147639 0.000047856
3 C : 0.000105123 -0.000330017 0.000288150
4 C : -0.000109581 0.000547595 -0.000033162
5 C : -0.000195209 -0.000379056 -0.000514243
6 C : 0.000114287 -0.000117068 -0.000092432
7 C : -0.000187447 -0.000534114 -0.000242320
8 C : 0.000183023 0.000197939 0.000471739
9 C : -0.000301278 -0.000346551 -0.000145257
10 C : -0.000430775 0.000523775 0.000096877
11 H : 0.000136835 -0.000066426 0.000011297
12 H : -0.000198014 0.000007028 -0.000027332
13 H : 0.000164626 -0.000188218 0.000161193
14 H : -0.000223449 -0.000029354 -0.000224405
15 H : 0.000040124 0.000138251 -0.000121910
16 H : 0.000193387 -0.000284738 -0.000361543
17 H : 0.000146158 0.000435648 0.000107031
18 H : -0.000055315 -0.000086684 0.000127192
19 H : 0.000079452 -0.000015058 0.000021952
20 H : -0.000133784 0.000195482 -0.000026835
21 H : 0.000186777 0.000428666 0.000576394
22 H : -0.000184429 0.000171879 0.000116884
23 H : 0.000323163 -0.000255846 0.000088161
24 H : 0.000034315 -0.000269042 -0.000130903
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0004535654 0.0003224092 0.0000559960
Norm of the Cartesian gradient ... 0.0020992690
RMS gradient ... 0.0002474012
MAX gradient ... 0.0005763939
-------
TIMINGS
-------
Total SCF gradient time .... 0.718 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.5%)
RI-J Coulomb gradient .... 0.145 sec ( 20.2%)
XC gradient .... 0.510 sec ( 70.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646906251 Eh
Current gradient norm .... 0.002099269 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 .... 0.997936295
Lowest eigenvalues of augmented Hessian:
-0.000055050 0.005166010 0.009618984 0.011233483 0.013003549
Length of the computed step .... 0.064344561
The final length of the internal step .... 0.064344561
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0060001612
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0171307439 RMS(Int)= 0.0059735577
done
Storing new coordinates .... done
The predicted energy change is .... -0.000027639
Previously predicted energy change .... -0.000090359
Actually observed energy change .... -0.000094854
Ratio of predicted to observed change .... 1.049753221
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000948542 0.0000050000 NO
RMS gradient 0.0001866263 0.0001000000 NO
MAX gradient 0.0006677764 0.0003000000 NO
RMS step 0.0060001612 0.0020000000 NO
MAX step 0.0180895618 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.33
Max(Dihed) 1.04 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5021 -0.000117 0.0004 1.5025
2. B(C 2,C 1) 1.5382 0.000192 -0.0008 1.5375
3. B(C 3,C 2) 1.5495 0.000315 -0.0003 1.5492
4. B(C 4,C 3) 1.5176 0.000258 -0.0004 1.5172
5. B(C 5,C 4) 1.3566 0.000246 -0.0004 1.3562
6. B(C 6,C 5) 1.4649 0.000219 -0.0011 1.4638
7. B(C 7,C 6) 1.3567 0.000668 -0.0008 1.3559
8. B(C 8,C 7) 1.5083 0.000097 0.0001 1.5084
9. B(C 8,C 3) 1.5444 0.000616 -0.0006 1.5438
10. B(C 9,C 0) 1.3441 -0.000039 -0.0000 1.3440
11. B(H 10,C 0) 1.1071 0.000020 -0.0000 1.1071
12. B(H 11,C 1) 1.1155 0.000002 -0.0000 1.1155
13. B(H 12,C 1) 1.1103 -0.000018 0.0001 1.1104
14. B(H 13,C 2) 1.1112 -0.000043 0.0001 1.1112
15. B(H 14,C 2) 1.1135 0.000022 -0.0001 1.1134
16. B(H 15,C 3) 1.1121 -0.000046 0.0000 1.1121
17. B(H 16,C 4) 1.1017 -0.000029 0.0001 1.1018
18. B(H 17,C 5) 1.1019 -0.000006 0.0000 1.1019
19. B(H 18,C 6) 1.1014 -0.000022 0.0000 1.1014
20. B(H 19,C 7) 1.1021 0.000012 -0.0000 1.1021
21. B(H 20,C 8) 1.1175 -0.000024 0.0001 1.1176
22. B(H 21,C 8) 1.1111 0.000080 -0.0003 1.1108
23. B(H 22,C 9) 1.1035 0.000010 -0.0001 1.1034
24. B(H 23,C 9) 1.1014 0.000025 -0.0001 1.1013
25. A(C 9,C 0,H 10) 118.61 -0.000163 0.09 118.69
26. A(C 1,C 0,C 9) 125.50 0.000007 0.00 125.50
27. A(C 1,C 0,H 10) 115.88 0.000156 -0.09 115.79
28. A(C 2,C 1,H 12) 110.07 -0.000020 0.00 110.07
29. A(C 2,C 1,H 11) 108.46 -0.000131 0.09 108.55
30. A(C 0,C 1,H 11) 109.24 0.000062 -0.07 109.17
31. A(H 11,C 1,H 12) 106.62 0.000079 -0.06 106.56
32. A(C 0,C 1,H 12) 109.45 -0.000201 0.03 109.48
33. A(C 0,C 1,C 2) 112.80 0.000206 0.01 112.81
34. A(H 13,C 2,H 14) 106.39 0.000153 -0.03 106.36
35. A(C 3,C 2,H 14) 108.02 -0.000173 0.00 108.02
36. A(C 1,C 2,C 3) 114.56 0.000479 -0.11 114.45
37. A(C 1,C 2,H 14) 109.18 -0.000188 0.07 109.24
38. A(C 3,C 2,H 13) 109.03 -0.000194 0.04 109.07
39. A(C 1,C 2,H 13) 109.35 -0.000097 0.03 109.38
40. A(C 2,C 3,C 4) 110.56 0.000017 0.01 110.57
41. A(C 2,C 3,H 15) 107.11 -0.000079 0.04 107.15
42. A(C 8,C 3,H 15) 108.51 0.000419 -0.21 108.31
43. A(C 4,C 3,C 8) 110.58 0.000189 -0.01 110.57
44. A(C 2,C 3,C 8) 111.20 -0.000226 0.05 111.25
45. A(C 4,C 3,H 15) 108.76 -0.000325 0.12 108.88
46. A(C 5,C 4,H 16) 120.64 0.000494 -0.25 120.39
47. A(C 3,C 4,H 16) 118.62 -0.000446 0.17 118.79
48. A(C 3,C 4,C 5) 120.57 -0.000045 0.08 120.65
49. A(C 6,C 5,H 17) 118.68 -0.000144 -0.01 118.67
50. A(C 4,C 5,H 17) 120.50 0.000165 -0.04 120.45
51. A(C 4,C 5,C 6) 120.82 -0.000021 0.05 120.87
52. A(C 5,C 6,H 18) 119.05 -0.000022 0.00 119.05
53. A(C 5,C 6,C 7) 120.29 0.000039 -0.01 120.28
54. A(C 7,C 6,H 18) 120.63 -0.000015 0.01 120.64
55. A(C 6,C 7,C 8) 120.30 0.000045 0.00 120.30
56. A(C 8,C 7,H 19) 118.93 -0.000151 0.09 119.02
57. A(C 6,C 7,H 19) 120.66 0.000105 -0.09 120.57
58. A(C 3,C 8,C 7) 112.88 -0.000192 0.12 113.01
59. A(H 20,C 8,H 21) 105.03 -0.000329 0.33 105.36
60. A(C 7,C 8,H 21) 110.74 -0.000050 0.08 110.82
61. A(C 3,C 8,H 21) 109.68 0.000225 0.01 109.69
62. A(C 7,C 8,H 20) 108.25 0.000091 -0.26 107.99
63. A(C 3,C 8,H 20) 109.94 0.000248 -0.27 109.67
64. A(H 22,C 9,H 23) 116.70 -0.000501 0.28 116.98
65. A(C 0,C 9,H 23) 121.78 0.000128 -0.09 121.69
66. A(C 0,C 9,H 22) 121.51 0.000373 -0.19 121.33
67. D(C 2,C 1,C 0,C 9) 116.64 -0.000062 0.31 116.95
68. D(H 11,C 1,C 0,H 10) 58.70 -0.000034 0.35 59.05
69. D(C 2,C 1,C 0,H 10) -62.00 -0.000046 0.28 -61.72
70. D(H 11,C 1,C 0,C 9) -122.66 -0.000050 0.37 -122.28
71. D(H 12,C 1,C 0,C 9) -6.27 -0.000033 0.28 -5.99
72. D(C 3,C 2,C 1,H 11) 51.44 -0.000184 0.92 52.37
73. D(H 13,C 2,C 1,H 12) 57.86 -0.000180 0.94 58.80
74. D(C 3,C 2,C 1,C 0) 172.59 -0.000063 0.90 173.49
75. D(H 13,C 2,C 1,C 0) -64.71 -0.000051 0.90 -63.81
76. D(H 13,C 2,C 1,H 11) 174.15 -0.000172 0.92 175.07
77. D(C 3,C 2,C 1,H 12) -64.85 -0.000192 0.94 -63.91
78. D(C 4,C 3,C 2,H 14) -179.14 -0.000077 0.32 -178.82
79. D(C 8,C 3,C 2,C 1) -177.79 0.000067 0.33 -177.46
80. D(C 4,C 3,C 2,C 1) 58.96 -0.000028 0.30 59.26
81. D(C 4,C 3,C 2,H 13) -63.92 -0.000090 0.31 -63.60
82. D(C 8,C 3,C 2,H 14) -55.89 0.000017 0.35 -55.54
83. D(C 8,C 3,C 2,H 13) 59.33 0.000004 0.34 59.67
84. D(C 5,C 4,C 3,H 15) -151.23 -0.000416 0.12 -151.12
85. D(C 5,C 4,C 3,C 8) -32.17 0.000009 -0.07 -32.24
86. D(C 5,C 4,C 3,C 2) 91.43 -0.000136 -0.01 91.42
87. D(H 16,C 4,C 3,C 8) 152.50 -0.000061 -0.03 152.47
88. D(H 16,C 4,C 3,C 2) -83.90 -0.000207 0.03 -83.87
89. D(H 17,C 5,C 4,H 16) -0.39 0.000030 -0.05 -0.44
90. D(H 17,C 5,C 4,C 3) -175.62 0.000003 -0.02 -175.65
91. D(C 6,C 5,C 4,H 16) 179.43 -0.000028 -0.27 179.16
92. D(C 6,C 5,C 4,C 3) 4.20 -0.000055 -0.24 3.95
93. D(H 18,C 6,C 5,H 17) 11.09 0.000019 0.04 11.13
94. D(H 18,C 6,C 5,C 4) -168.73 0.000076 0.25 -168.48
95. D(C 7,C 6,C 5,H 17) -166.77 -0.000041 -0.02 -166.79
96. D(C 7,C 6,C 5,C 4) 13.40 0.000016 0.19 13.60
97. D(C 8,C 7,C 6,C 5) 0.74 0.000051 0.24 0.98
98. D(H 19,C 7,C 6,H 18) -1.01 -0.000033 0.17 -0.84
99. D(H 19,C 7,C 6,C 5) 176.83 0.000028 0.23 177.06
100. D(C 8,C 7,C 6,H 18) -177.09 -0.000010 0.18 -176.92
101. D(H 21,C 8,C 7,C 6) -153.04 -0.000073 -0.75 -153.79
102. D(H 20,C 8,C 7,H 19) -83.83 0.000308 -1.03 -84.86
103. D(C 3,C 8,C 7,H 19) 154.23 0.000056 -0.57 153.66
104. D(C 3,C 8,C 7,C 6) -29.62 0.000043 -0.58 -30.20
105. D(H 20,C 8,C 3,H 15) 41.33 -0.000202 0.89 42.22
106. D(H 20,C 8,C 3,C 4) -77.89 -0.000176 0.90 -76.99
107. D(H 20,C 8,C 3,C 2) 158.88 -0.000172 0.85 159.73
108. D(H 20,C 8,C 7,C 6) 92.32 0.000296 -1.04 91.28
109. D(C 7,C 8,C 3,H 15) 162.31 -0.000040 0.44 162.75
110. D(C 7,C 8,C 3,C 4) 43.09 -0.000014 0.44 43.54
111. D(C 7,C 8,C 3,C 2) -80.13 -0.000010 0.40 -79.74
112. D(H 23,C 9,C 0,H 10) -0.57 -0.000020 0.02 -0.56
113. D(H 23,C 9,C 0,C 1) -179.18 -0.000008 -0.00 -179.19
114. D(H 22,C 9,C 0,H 10) 179.63 -0.000018 0.02 179.66
115. D(H 22,C 9,C 0,C 1) 1.02 -0.000006 0.00 1.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.494 %)
Internal coordinates : 0.000 s ( 0.644 %)
B/P matrices and projection : 0.001 s (30.099 %)
Hessian update/contruction : 0.000 s ( 6.569 %)
Making the step : 0.001 s (17.325 %)
Converting the step to Cartesian: 0.000 s ( 1.481 %)
Storing new data : 0.000 s ( 0.386 %)
Checking convergence : 0.000 s ( 0.451 %)
Final printing : 0.002 s (42.550 %)
Total time : 0.005 s
Time for energy+gradient : 4.922 s
Time for complete geometry iter : 5.548 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.016053 -0.161229 -0.140651
C 1.684875 0.220626 -0.723448
C 0.609055 0.453846 0.349862
C -0.732952 1.002364 -0.196062
C -1.327292 0.045605 -1.212265
C -2.193509 -0.923025 -0.823239
C -2.641304 -1.014886 0.567746
C -2.422660 0.012799 1.425110
C -1.736097 1.267493 0.946462
C 3.649153 -1.329876 -0.340294
H 3.485344 0.591052 0.522272
H 1.800729 1.156628 -1.319064
H 1.351626 -0.566361 -1.432374
H 0.418583 -0.496418 0.893484
H 0.994504 1.175474 1.105073
H -0.511379 1.969477 -0.698494
H -0.984044 0.100299 -2.257768
H -2.569173 -1.661387 -1.549789
H -3.186502 -1.913854 0.896028
H -2.799225 -0.029893 2.460018
H -2.522691 1.981500 0.599213
H -1.221733 1.781770 1.785951
H 3.218212 -2.112506 -0.987849
H 4.620428 -1.549494 0.130081
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.699515 -0.304679 -0.265793
1 C 6.0000 0 12.011 3.183953 0.416922 -1.367118
2 C 6.0000 0 12.011 1.150947 0.857645 0.661142
3 C 6.0000 0 12.011 -1.385078 1.894193 -0.370504
4 C 6.0000 0 12.011 -2.508219 0.086181 -2.290849
5 C 6.0000 0 12.011 -4.145131 -1.744264 -1.555696
6 C 6.0000 0 12.011 -4.991341 -1.917857 1.072884
7 C 6.0000 0 12.011 -4.578164 0.024187 2.693068
8 C 6.0000 0 12.011 -3.280749 2.395214 1.788554
9 C 6.0000 0 12.011 6.895900 -2.513101 -0.643062
10 H 1.0000 0 1.008 6.586346 1.116926 0.986951
11 H 1.0000 0 1.008 3.402884 2.185710 -2.492670
12 H 1.0000 0 1.008 2.554203 -1.070268 -2.706794
13 H 1.0000 0 1.008 0.791008 -0.938095 1.688441
14 H 1.0000 0 1.008 1.879341 2.221324 2.088285
15 H 1.0000 0 1.008 -0.966367 3.721772 -1.319963
16 H 1.0000 0 1.008 -1.859573 0.189537 -4.266563
17 H 1.0000 0 1.008 -4.855033 -3.139567 -2.928677
18 H 1.0000 0 1.008 -6.021617 -3.616660 1.693248
19 H 1.0000 0 1.008 -5.289768 -0.056490 4.648760
20 H 1.0000 0 1.008 -4.767195 3.744493 1.132349
21 H 1.0000 0 1.008 -2.308742 3.367057 3.374958
22 H 1.0000 0 1.008 6.081539 -3.992058 -1.866764
23 H 1.0000 0 1.008 8.731344 -2.928120 0.245817
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502497758325 0.00000000 0.00000000
C 2 1 0 1.537457267311 112.81272884 0.00000000
C 3 2 1 1.549156657730 114.44815250 173.49097136
C 4 3 2 1.517002483701 110.61887505 59.30649688
C 5 4 3 1.356434837307 120.56056044 91.43922389
C 6 5 4 1.464171372965 120.83536514 3.94703691
C 7 6 5 1.356103067349 120.24969599 13.57196982
C 8 7 6 1.508220488125 120.21100116 0.98529956
C 1 2 3 1.344026706232 125.50004418 116.94568426
H 1 2 3 1.107080607330 115.79384631 298.27917319
H 2 1 3 1.115473235892 109.16885234 120.77228014
H 2 1 3 1.110396336022 109.47618759 237.06511066
H 3 2 1 1.111219215525 109.37461604 296.19489933
H 3 2 1 1.113401038654 109.24405420 52.24236650
H 4 3 2 1.112133290092 107.12865433 300.74793209
H 5 4 3 1.101765626649 118.83575623 276.14358522
H 6 5 4 1.101897550656 120.47178775 184.33516200
H 7 6 5 1.101432346842 119.06126465 191.51471115
H 8 7 6 1.102114795325 120.61253228 177.07179598
H 9 8 7 1.117639249069 108.04044234 91.28324809
H 9 8 7 1.110762294567 110.86154145 206.26393438
H 10 1 2 1.103426032618 121.32734250 1.02508288
H 10 1 2 1.101298947092 121.69426448 180.81344551
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839309280065 0.00000000 0.00000000
C 2 1 0 2.905373177825 112.81272884 0.00000000
C 3 2 1 2.927481821650 114.44815250 173.49097136
C 4 3 2 2.866719238673 110.61887505 59.30649688
C 5 4 3 2.563290361020 120.56056044 91.43922389
C 6 5 4 2.766882908032 120.83536514 3.94703691
C 7 6 5 2.562663406661 120.24969599 13.57196982
C 8 7 6 2.850123672125 120.21100116 0.98529956
C 1 2 3 2.539842391454 125.50004418 116.94568426
H 1 2 3 2.092079156029 115.79384631 298.27917319
H 2 1 3 2.107938925554 109.16885234 120.77228014
H 2 1 3 2.098344975190 109.47618759 237.06511066
H 3 2 1 2.099899992092 109.37461604 296.19489933
H 3 2 1 2.104023040280 109.24405420 52.24236650
H 4 3 2 2.101627342690 107.12865433 300.74793209
H 5 4 3 2.082035298134 118.83575623 276.14358522
H 6 5 4 2.082284598378 120.47178775 184.33516200
H 7 6 5 2.081405490573 119.06126465 191.51471115
H 8 7 6 2.082695131308 120.61253228 177.07179598
H 9 8 7 2.112032097262 108.04044234 91.28324809
H 9 8 7 2.099036536617 110.86154145 206.26393438
H 10 1 2 2.085173010688 121.32734250 1.02508288
H 10 1 2 2.081153401580 121.69426448 180.81344551
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4701
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11811
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1774 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.918380725654 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.528e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104737
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4364
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6229942181520869 0.00e+00 1.63e-04 1.27e-03 5.98e-03 0.700 0.1
2 -388.6230704360374943 -7.62e-05 1.53e-04 1.24e-03 4.68e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6231294045083473 -5.90e-05 1.20e-04 9.71e-04 3.43e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -388.6231713512805186 -4.19e-05 2.98e-04 2.41e-03 2.45e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -388.6232697078664273 -9.84e-05 2.16e-05 1.25e-04 4.37e-05 0.2
6 -388.6232697900584867 -8.22e-08 5.69e-06 3.60e-05 7.98e-06 0.1
7 -388.6232697830573102 7.00e-09 3.54e-06 2.91e-05 1.58e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62326979036123 Eh -10574.97679 eV
Components:
Nuclear Repulsion : 492.91838072565366 Eh 13412.99104 eV
Electronic Energy : -881.54165051601490 Eh -23987.96784 eV
One Electron Energy: -1500.09383603430456 Eh -40819.62851 eV
Two Electron Energy: 618.55218551828966 Eh 16831.66067 eV
Virial components:
Potential Energy : -772.50177644959012 Eh -21020.84202 eV
Kinetic Energy : 383.87850665922883 Eh 10445.86522 eV
Virial Ratio : 2.01236006457466
DFT components:
N(Alpha) : 37.000060291756 electrons
N(Beta) : 37.000060291756 electrons
N(Total) : 74.000120583512 electrons
E(X) : -56.317021804729 Eh
E(C) : -2.426925846476 Eh
E(XC) : -58.743947651206 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.0012e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9083e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5362e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4513e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5787e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7034e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023674842
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646944631988
------------------------- --------------------
************************************************************
* 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 C : 0.000357685 -0.000024103 0.000011139
2 C : 0.000338915 0.000071362 -0.000155629
3 C : 0.000273787 0.000175538 0.000142187
4 C : -0.000052968 0.000271665 -0.000053373
5 C : -0.000211801 -0.000029100 -0.000393952
6 C : -0.000352016 -0.000316005 -0.000263517
7 C : -0.000377667 -0.000314317 0.000106919
8 C : -0.000339961 -0.000032406 0.000342163
9 C : -0.000186265 0.000325126 0.000233085
10 C : 0.000332639 -0.000231298 -0.000025138
11 H : 0.000090271 -0.000001971 0.000011953
12 H : 0.000098673 0.000052051 -0.000047724
13 H : 0.000118158 -0.000017214 -0.000046052
14 H : 0.000081260 -0.000012413 0.000058736
15 H : 0.000083574 0.000066160 0.000065001
16 H : -0.000006605 0.000121541 -0.000041653
17 H : -0.000054680 -0.000010760 -0.000171655
18 H : -0.000062455 -0.000092386 -0.000084651
19 H : -0.000074378 -0.000097039 0.000038376
20 H : -0.000074898 -0.000015320 0.000120407
21 H : -0.000071116 0.000112821 0.000049248
22 H : -0.000036352 0.000102568 0.000104294
23 H : 0.000074814 -0.000065831 -0.000008425
24 H : 0.000051388 -0.000038670 0.000008261
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 ... 0.0014304789
RMS gradient ... 0.0001685836
MAX gradient ... 0.0003939517
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000149842 -0.000091041 -0.000126167
2 C : -0.000094374 0.000316284 0.000196954
3 C : 0.000262939 -0.000348596 0.000249844
4 C : -0.000296746 0.000227098 -0.000131428
5 C : -0.000143191 -0.000243867 0.000038162
6 C : 0.000169791 0.000215386 0.000116858
7 C : 0.000059686 -0.000021223 -0.000156571
8 C : 0.000138313 -0.000014872 -0.000144135
9 C : 0.000154869 -0.000075185 -0.000073439
10 C : -0.000155354 0.000113260 0.000058983
11 H : 0.000023411 -0.000010078 -0.000032289
12 H : -0.000045845 -0.000071997 -0.000065651
13 H : 0.000098920 -0.000110504 0.000040138
14 H : -0.000159466 -0.000039539 -0.000131454
15 H : -0.000087077 0.000111958 -0.000127540
16 H : 0.000103641 -0.000134417 -0.000129198
17 H : 0.000011360 0.000134877 0.000015015
18 H : -0.000064471 -0.000096728 0.000126172
19 H : 0.000032156 -0.000003864 0.000007942
20 H : -0.000115061 0.000021954 -0.000027247
21 H : -0.000023805 0.000143955 0.000221333
22 H : -0.000044505 -0.000019907 0.000065009
23 H : 0.000032410 -0.000006441 0.000016760
24 H : -0.000007441 0.000003485 -0.000008053
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0003772610 0.0003360640 0.0000549514
Norm of the Cartesian gradient ... 0.0011062554
RMS gradient ... 0.0001303734
MAX gradient ... 0.0003485959
-------
TIMINGS
-------
Total SCF gradient time .... 0.968 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 4.7%)
RI-J Coulomb gradient .... 0.217 sec ( 22.4%)
XC gradient .... 0.663 sec ( 68.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646944632 Eh
Current gradient norm .... 0.001106255 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 .... 0.998384044
Lowest eigenvalues of augmented Hessian:
-0.000021456 0.004417140 0.007451680 0.010957222 0.012278517
Length of the computed step .... 0.056918906
The final length of the internal step .... 0.056918906
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0053077154
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0150160242 RMS(Int)= 0.0053060209
done
Storing new coordinates .... done
The predicted energy change is .... -0.000010763
Previously predicted energy change .... -0.000027639
Actually observed energy change .... -0.000038381
Ratio of predicted to observed change .... 1.388664686
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000383814 0.0000050000 NO
RMS gradient 0.0000863478 0.0001000000 YES
MAX gradient 0.0002608618 0.0003000000 YES
RMS step 0.0053077154 0.0020000000 NO
MAX step 0.0160168328 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.21
Max(Dihed) 0.92 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5025 0.000004 -0.0000 1.5025
2. B(C 2,C 1) 1.5375 -0.000087 -0.0002 1.5373
3. B(C 3,C 2) 1.5492 0.000100 -0.0004 1.5487
4. B(C 4,C 3) 1.5170 -0.000025 -0.0001 1.5169
5. B(C 5,C 4) 1.3564 -0.000179 0.0002 1.3566
6. B(C 6,C 5) 1.4642 -0.000261 -0.0000 1.4641
7. B(C 7,C 6) 1.3561 -0.000073 -0.0001 1.3560
8. B(C 8,C 7) 1.5082 -0.000058 0.0002 1.5084
9. B(C 8,C 3) 1.5434 0.000025 -0.0004 1.5429
10. B(C 9,C 0) 1.3440 -0.000166 0.0001 1.3441
11. B(H 10,C 0) 1.1071 -0.000015 0.0000 1.1071
12. B(H 11,C 1) 1.1155 -0.000030 0.0000 1.1155
13. B(H 12,C 1) 1.1104 0.000020 0.0000 1.1104
14. B(H 13,C 2) 1.1112 -0.000001 -0.0000 1.1112
15. B(H 14,C 2) 1.1134 -0.000044 0.0000 1.1134
16. B(H 15,C 3) 1.1121 -0.000038 0.0001 1.1122
17. B(H 16,C 4) 1.1018 -0.000002 0.0000 1.1018
18. B(H 17,C 5) 1.1019 0.000005 0.0000 1.1019
19. B(H 18,C 6) 1.1014 -0.000011 0.0000 1.1015
20. B(H 19,C 7) 1.1021 0.000011 -0.0000 1.1021
21. B(H 20,C 8) 1.1176 0.000038 -0.0000 1.1176
22. B(H 21,C 8) 1.1108 0.000020 -0.0002 1.1106
23. B(H 22,C 9) 1.1034 -0.000017 -0.0000 1.1034
24. B(H 23,C 9) 1.1013 -0.000011 -0.0001 1.1012
25. A(C 9,C 0,H 10) 118.69 -0.000013 0.03 118.73
26. A(C 1,C 0,C 9) 125.50 -0.000022 0.03 125.53
27. A(C 1,C 0,H 10) 115.79 0.000035 -0.06 115.73
28. A(C 2,C 1,H 12) 110.07 -0.000006 -0.01 110.06
29. A(C 2,C 1,H 11) 108.55 0.000030 -0.00 108.55
30. A(C 0,C 1,H 11) 109.17 -0.000025 -0.02 109.15
31. A(H 11,C 1,H 12) 106.56 0.000003 -0.02 106.54
32. A(C 0,C 1,H 12) 109.48 -0.000116 0.06 109.53
33. A(C 0,C 1,C 2) 112.81 0.000110 -0.00 112.81
34. A(H 13,C 2,H 14) 106.37 0.000161 -0.05 106.32
35. A(C 3,C 2,H 14) 108.03 -0.000237 0.06 108.09
36. A(C 1,C 2,C 3) 114.45 0.000117 -0.07 114.38
37. A(C 1,C 2,H 14) 109.24 0.000013 0.02 109.26
38. A(C 3,C 2,H 13) 109.07 -0.000084 0.04 109.11
39. A(C 1,C 2,H 13) 109.37 0.000032 0.00 109.37
40. A(C 2,C 3,C 4) 110.62 0.000073 0.06 110.67
41. A(C 2,C 3,H 15) 107.13 -0.000023 0.03 107.16
42. A(C 8,C 3,H 15) 108.33 0.000186 -0.16 108.17
43. A(C 4,C 3,C 8) 110.46 0.000111 -0.13 110.33
44. A(C 2,C 3,C 8) 111.29 -0.000232 0.14 111.43
45. A(C 4,C 3,H 15) 108.90 -0.000116 0.07 108.96
46. A(C 5,C 4,H 16) 120.43 0.000142 -0.10 120.33
47. A(C 3,C 4,H 16) 118.84 -0.000104 0.15 118.98
48. A(C 3,C 4,C 5) 120.56 -0.000036 -0.04 120.52
49. A(C 6,C 5,H 17) 118.69 -0.000174 0.04 118.73
50. A(C 4,C 5,H 17) 120.47 0.000155 -0.06 120.42
51. A(C 4,C 5,C 6) 120.84 0.000018 0.01 120.85
52. A(C 5,C 6,H 18) 119.06 -0.000025 0.01 119.08
53. A(C 5,C 6,C 7) 120.25 0.000036 -0.03 120.22
54. A(C 7,C 6,H 18) 120.66 -0.000010 0.01 120.67
55. A(C 6,C 7,C 8) 120.21 0.000092 -0.12 120.09
56. A(C 8,C 7,H 19) 119.06 -0.000016 0.10 119.16
57. A(C 6,C 7,H 19) 120.61 -0.000078 0.02 120.63
58. A(C 3,C 8,C 7) 112.82 -0.000197 -0.04 112.78
59. A(H 20,C 8,H 21) 105.36 -0.000021 0.21 105.57
60. A(C 7,C 8,H 21) 110.86 -0.000087 0.12 110.98
61. A(C 3,C 8,H 21) 109.76 0.000141 0.05 109.81
62. A(C 7,C 8,H 20) 108.04 0.000000 -0.13 107.91
63. A(C 3,C 8,H 20) 109.71 0.000178 -0.20 109.51
64. A(H 22,C 9,H 23) 116.98 -0.000023 0.12 117.10
65. A(C 0,C 9,H 23) 121.69 -0.000018 -0.03 121.67
66. A(C 0,C 9,H 22) 121.33 0.000041 -0.10 121.23
67. D(C 2,C 1,C 0,C 9) 116.95 -0.000082 0.44 117.39
68. D(H 11,C 1,C 0,H 10) 59.05 0.000019 0.38 59.43
69. D(C 2,C 1,C 0,H 10) -61.72 -0.000074 0.40 -61.32
70. D(H 11,C 1,C 0,C 9) -122.28 0.000011 0.43 -121.85
71. D(H 12,C 1,C 0,C 9) -5.99 -0.000066 0.42 -5.57
72. D(C 3,C 2,C 1,H 11) 52.37 -0.000092 0.82 53.18
73. D(H 13,C 2,C 1,H 12) 58.80 -0.000111 0.86 59.66
74. D(C 3,C 2,C 1,C 0) 173.49 -0.000032 0.79 174.28
75. D(H 13,C 2,C 1,C 0) -63.81 -0.000034 0.80 -63.01
76. D(H 13,C 2,C 1,H 11) 175.07 -0.000094 0.82 175.89
77. D(C 3,C 2,C 1,H 12) -63.91 -0.000110 0.85 -63.06
78. D(C 4,C 3,C 2,H 14) -178.78 -0.000050 0.18 -178.60
79. D(C 8,C 3,C 2,C 1) -177.50 0.000062 0.13 -177.37
80. D(C 4,C 3,C 2,C 1) 59.31 0.000030 0.16 59.47
81. D(C 4,C 3,C 2,H 13) -63.56 -0.000030 0.17 -63.39
82. D(C 8,C 3,C 2,H 14) -55.58 -0.000019 0.15 -55.44
83. D(C 8,C 3,C 2,H 13) 59.63 0.000001 0.14 59.77
84. D(C 5,C 4,C 3,H 15) -151.08 -0.000191 0.12 -150.97
85. D(C 5,C 4,C 3,C 8) -32.23 0.000032 -0.13 -32.36
86. D(C 5,C 4,C 3,C 2) 91.44 -0.000136 0.00 91.44
87. D(H 16,C 4,C 3,C 8) 152.48 -0.000001 -0.09 152.39
88. D(H 16,C 4,C 3,C 2) -83.86 -0.000169 0.04 -83.81
89. D(H 17,C 5,C 4,H 16) -0.44 0.000013 -0.08 -0.52
90. D(H 17,C 5,C 4,C 3) -175.66 -0.000009 -0.05 -175.71
91. D(C 6,C 5,C 4,H 16) 179.17 -0.000044 -0.22 178.95
92. D(C 6,C 5,C 4,C 3) 3.95 -0.000066 -0.19 3.76
93. D(H 18,C 6,C 5,H 17) 11.13 -0.000006 0.11 11.24
94. D(H 18,C 6,C 5,C 4) -168.49 0.000049 0.25 -168.24
95. D(C 7,C 6,C 5,H 17) -166.81 -0.000045 0.02 -166.78
96. D(C 7,C 6,C 5,C 4) 13.57 0.000009 0.17 13.74
97. D(C 8,C 7,C 6,C 5) 0.99 0.000051 0.21 1.20
98. D(H 19,C 7,C 6,H 18) -0.84 -0.000019 0.15 -0.69
99. D(H 19,C 7,C 6,C 5) 177.07 0.000020 0.23 177.30
100. D(C 8,C 7,C 6,H 18) -176.92 0.000012 0.13 -176.80
101. D(H 21,C 8,C 7,C 6) -153.74 0.000051 -0.66 -154.40
102. D(H 20,C 8,C 7,H 19) -84.86 0.000156 -0.92 -85.78
103. D(C 3,C 8,C 7,H 19) 153.68 0.000057 -0.55 153.13
104. D(C 3,C 8,C 7,C 6) -30.17 0.000024 -0.53 -30.71
105. D(H 20,C 8,C 3,H 15) 42.22 -0.000025 0.71 42.93
106. D(H 20,C 8,C 3,C 4) -76.97 -0.000064 0.81 -76.16
107. D(H 20,C 8,C 3,C 2) 159.75 -0.000073 0.73 160.47
108. D(H 20,C 8,C 7,C 6) 91.28 0.000123 -0.90 90.38
109. D(C 7,C 8,C 3,H 15) 162.73 -0.000031 0.37 163.11
110. D(C 7,C 8,C 3,C 4) 43.53 -0.000069 0.48 44.01
111. D(C 7,C 8,C 3,C 2) -79.75 -0.000079 0.40 -79.35
112. D(H 23,C 9,C 0,H 10) -0.56 -0.000005 0.02 -0.53
113. D(H 23,C 9,C 0,C 1) -179.19 0.000002 -0.02 -179.21
114. D(H 22,C 9,C 0,H 10) 179.66 -0.000002 0.02 179.68
115. D(H 22,C 9,C 0,C 1) 1.03 0.000006 -0.02 1.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.983 %)
Internal coordinates : 0.000 s ( 1.363 %)
B/P matrices and projection : 0.002 s (35.799 %)
Hessian update/contruction : 0.000 s ( 6.034 %)
Making the step : 0.001 s (20.045 %)
Converting the step to Cartesian: 0.000 s ( 1.855 %)
Storing new data : 0.000 s ( 0.447 %)
Checking convergence : 0.000 s ( 0.648 %)
Final printing : 0.001 s (32.782 %)
Total time : 0.004 s
Time for energy+gradient : 5.169 s
Time for complete geometry iter : 5.892 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.013739 -0.167945 -0.134869
C 1.687207 0.228029 -0.718802
C 0.609300 0.458589 0.352743
C -0.732519 1.002649 -0.196930
C -1.324628 0.042442 -1.211029
C -2.190287 -0.925871 -0.819378
C -2.636075 -1.016335 0.572263
C -2.419012 0.013857 1.426876
C -1.740378 1.270084 0.940346
C 3.644285 -1.335462 -0.349269
H 3.481491 0.573032 0.541780
H 1.811686 1.168810 -1.305130
H 1.350602 -0.549480 -1.436586
H 0.420966 -0.491905 0.896693
H 0.991522 1.181156 1.108753
H -0.512962 1.969791 -0.700397
H -0.981467 0.092084 -2.256816
H -2.564710 -1.666078 -1.544712
H -3.177167 -1.916705 0.903563
H -2.790624 -0.028773 2.463529
H -2.532574 1.971118 0.579729
H -1.233586 1.797367 1.776104
H 3.212945 -2.105464 -1.011512
H 4.612248 -1.564985 0.123052
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.695142 -0.317371 -0.254865
1 C 6.0000 0 12.011 3.188359 0.430913 -1.358338
2 C 6.0000 0 12.011 1.151410 0.866608 0.666588
3 C 6.0000 0 12.011 -1.384259 1.894731 -0.372144
4 C 6.0000 0 12.011 -2.503184 0.080204 -2.288513
5 C 6.0000 0 12.011 -4.139042 -1.749643 -1.548400
6 C 6.0000 0 12.011 -4.981460 -1.920596 1.081421
7 C 6.0000 0 12.011 -4.571271 0.026186 2.696404
8 C 6.0000 0 12.011 -3.288838 2.400111 1.776996
9 C 6.0000 0 12.011 6.886701 -2.523658 -0.660022
10 H 1.0000 0 1.008 6.579064 1.082873 1.023816
11 H 1.0000 0 1.008 3.423591 2.208730 -2.466339
12 H 1.0000 0 1.008 2.552268 -1.038367 -2.714753
13 H 1.0000 0 1.008 0.795511 -0.929565 1.694504
14 H 1.0000 0 1.008 1.873706 2.232061 2.095239
15 H 1.0000 0 1.008 -0.969358 3.722365 -1.323559
16 H 1.0000 0 1.008 -1.854704 0.174013 -4.264765
17 H 1.0000 0 1.008 -4.846599 -3.148431 -2.919083
18 H 1.0000 0 1.008 -6.003976 -3.622048 1.707488
19 H 1.0000 0 1.008 -5.273515 -0.054373 4.655395
20 H 1.0000 0 1.008 -4.785871 3.724872 1.095529
21 H 1.0000 0 1.008 -2.331139 3.396531 3.356350
22 H 1.0000 0 1.008 6.071586 -3.978750 -1.911481
23 H 1.0000 0 1.008 8.715885 -2.957392 0.232534
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502485400809 0.00000000 0.00000000
C 2 1 0 1.537286382450 112.81076184 0.00000000
C 3 2 1 1.548747298309 114.38009485 174.28071293
C 4 3 2 1.516900152803 110.67654864 59.46251298
C 5 4 3 1.356608668729 120.52392003 91.44383927
C 6 5 4 1.464095999664 120.85085071 3.76089906
C 7 6 5 1.356014289526 120.22308242 13.73588569
C 8 7 6 1.508430322447 120.09517657 1.19151047
C 1 2 3 1.344117011055 125.52831273 117.38873470
H 1 2 3 1.107109719930 115.73216420 298.67685995
H 2 1 3 1.115501979567 109.14884991 120.75582797
H 2 1 3 1.110422161013 109.53132077 237.03992875
H 3 2 1 1.111210469605 109.37557573 296.99068585
H 3 2 1 1.113439376192 109.26310377 52.98782058
H 4 3 2 1.112226673607 107.16332844 300.77875107
H 5 4 3 1.101768977272 118.97757285 276.18647437
H 6 5 4 1.101910903698 120.41539657 184.28766670
H 7 6 5 1.101456205116 119.07691005 191.76017236
H 8 7 6 1.102071908928 120.62816765 177.29941524
H 9 8 7 1.117616422409 107.91219155 90.38261744
H 9 8 7 1.110566431424 110.97620373 205.60258236
H 10 1 2 1.103414631669 121.23161270 1.00159466
H 10 1 2 1.101235289512 121.66603843 180.79142505
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839285927743 0.00000000 0.00000000
C 2 1 0 2.905050252238 112.81076184 0.00000000
C 3 2 1 2.926708244454 114.38009485 174.28071293
C 4 3 2 2.866525861300 110.67654864 59.46251298
C 5 4 3 2.563618854802 120.52392003 91.44383927
C 6 5 4 2.766740473134 120.85085071 3.76089906
C 7 6 5 2.562495640888 120.22308242 13.73588569
C 8 7 6 2.850520201527 120.09517657 1.19151047
C 1 2 3 2.540013042838 125.52831273 117.38873470
H 1 2 3 2.092134170870 115.73216420 298.67685995
H 2 1 3 2.107993243229 109.14884991 120.75582797
H 2 1 3 2.098393777351 109.53132077 237.03992875
H 3 2 1 2.099883464700 109.37557573 296.99068585
H 3 2 1 2.104095487728 109.26310377 52.98782058
H 4 3 2 2.101803811959 107.16332844 300.77875107
H 5 4 3 2.082041629894 118.97757285 276.18647437
H 6 5 4 2.082309831971 120.41539657 184.28766670
H 7 6 5 2.081450576178 119.07691005 191.76017236
H 8 7 6 2.082614087762 120.62816765 177.29941524
H 9 8 7 2.111988961126 107.91219155 90.38261744
H 9 8 7 2.098666408917 110.97620373 205.60258236
H 10 1 2 2.085151466017 121.23161270 1.00159466
H 10 1 2 2.081033106187 121.66603843 180.79142505
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4701
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11814
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1774 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 493.002903540431 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.557e-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 ... 104717
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4363
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: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6230593951509036 0.00e+00 1.45e-04 1.13e-03 5.54e-03 0.700 0.1
2 -388.6231195388236301 -6.01e-05 1.37e-04 1.11e-03 4.34e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -388.6231662928183823 -4.68e-05 3.60e-04 2.90e-03 3.18e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -388.6232773330350483 -1.11e-04 4.83e-05 4.05e-04 8.41e-05 0.1
5 -388.6232774802004997 -1.47e-07 3.13e-05 3.66e-04 2.28e-04 0.1
6 -388.6232775902552703 -1.10e-07 2.50e-05 2.03e-04 1.33e-04 0.1
7 -388.6232777461234491 -1.56e-07 7.56e-06 8.60e-05 1.09e-05 0.1
8 -388.6232777451184575 1.00e-09 5.22e-06 4.44e-05 1.33e-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 : -388.62327775983442 Eh -10574.97701 eV
Components:
Nuclear Repulsion : 493.00290354043113 Eh 13415.29103 eV
Electronic Energy : -881.62618130026556 Eh -23990.26803 eV
One Electron Energy: -1500.26278768712496 Eh -40824.22592 eV
Two Electron Energy: 618.63660638685940 Eh 16833.95788 eV
Virial components:
Potential Energy : -772.50323094150906 Eh -21020.88159 eV
Kinetic Energy : 383.87995318167464 Eh 10445.90459 eV
Virial Ratio : 2.01235627059670
DFT components:
N(Alpha) : 37.000051862423 electrons
N(Beta) : 37.000051862423 electrons
N(Total) : 74.000103724845 electrons
E(X) : -56.317358825357 Eh
E(C) : -2.426978339024 Eh
E(XC) : -58.744337164381 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0050e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.4369e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.2189e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1826e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3295e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5417e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023679579
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646957338614
------------------------- --------------------
************************************************************
* 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 C : 0.000357983 -0.000025329 0.000012493
2 C : 0.000339661 0.000073950 -0.000154275
3 C : 0.000274672 0.000177189 0.000142770
4 C : -0.000053502 0.000271674 -0.000054179
5 C : -0.000211991 -0.000030188 -0.000393904
6 C : -0.000351302 -0.000316945 -0.000262546
7 C : -0.000376847 -0.000314709 0.000108074
8 C : -0.000339856 -0.000032334 0.000342266
9 C : -0.000188338 0.000325585 0.000230391
10 C : 0.000332130 -0.000232256 -0.000026854
11 H : 0.000090083 -0.000002619 0.000012349
12 H : 0.000098733 0.000052708 -0.000046933
13 H : 0.000117977 -0.000016228 -0.000045958
14 H : 0.000081582 -0.000011957 0.000058795
15 H : 0.000083850 0.000066662 0.000065202
16 H : -0.000006598 0.000121405 -0.000041785
17 H : -0.000054579 -0.000011594 -0.000171872
18 H : -0.000062282 -0.000092790 -0.000084544
19 H : -0.000074142 -0.000097294 0.000038756
20 H : -0.000074838 -0.000015339 0.000120829
21 H : -0.000071335 0.000111948 0.000048281
22 H : -0.000036917 0.000103366 0.000103645
23 H : 0.000074725 -0.000065931 -0.000008953
24 H : 0.000051132 -0.000038974 0.000007951
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 ... 0.0014311305
RMS gradient ... 0.0001686603
MAX gradient ... 0.0003939036
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000108890 -0.000134993 -0.000105191
2 C : -0.000176328 0.000267597 0.000201867
3 C : 0.000218363 -0.000294485 0.000143079
4 C : -0.000220589 -0.000086592 -0.000070767
5 C : 0.000000571 -0.000004649 0.000082436
6 C : 0.000110620 0.000222726 0.000184557
7 C : 0.000104914 0.000112125 -0.000116601
8 C : 0.000035207 -0.000087678 -0.000166924
9 C : 0.000231957 0.000205156 -0.000078655
10 C : 0.000090672 -0.000142466 0.000055095
11 H : -0.000029030 0.000038997 -0.000038349
12 H : -0.000001914 -0.000067271 -0.000058612
13 H : 0.000014088 -0.000032350 -0.000022724
14 H : -0.000065470 0.000004200 -0.000058382
15 H : -0.000088864 0.000086118 -0.000071588
16 H : 0.000008308 -0.000001875 0.000008729
17 H : -0.000048807 -0.000042913 -0.000012951
18 H : -0.000039125 -0.000059660 0.000067782
19 H : -0.000006177 0.000013241 0.000019721
20 H : -0.000060851 -0.000053471 -0.000013119
21 H : -0.000100783 -0.000061645 0.000015714
22 H : 0.000047590 -0.000090291 0.000016462
23 H : -0.000111624 0.000105036 -0.000028528
24 H : -0.000021619 0.000105143 0.000046950
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0003156456 0.0003546367 0.0000100698
Norm of the Cartesian gradient ... 0.0009149620
RMS gradient ... 0.0001078293
MAX gradient ... 0.0002944853
-------
TIMINGS
-------
Total SCF gradient time .... 0.713 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.034 sec ( 4.8%)
RI-J Coulomb gradient .... 0.163 sec ( 22.9%)
XC gradient .... 0.482 sec ( 67.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646957339 Eh
Current gradient norm .... 0.000914962 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 .... 0.999826994
Lowest eigenvalues of augmented Hessian:
-0.000003411 0.004028811 0.006610007 0.010788466 0.012387821
Length of the computed step .... 0.018603820
The final length of the internal step .... 0.018603820
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0017348152
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0051736736 RMS(Int)= 0.0017345426
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001706
Previously predicted energy change .... -0.000010763
Actually observed energy change .... -0.000012707
Ratio of predicted to observed change .... 1.180607631
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000127066 0.0000050000 NO
RMS gradient 0.0000698246 0.0001000000 YES
MAX gradient 0.0002843543 0.0003000000 YES
RMS step 0.0017348152 0.0020000000 YES
MAX step 0.0051338442 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.07
Max(Dihed) 0.29 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5025 0.000018 -0.0001 1.5024
2. B(C 2,C 1) 1.5373 -0.000157 0.0002 1.5375
3. B(C 3,C 2) 1.5487 0.000003 -0.0002 1.5486
4. B(C 4,C 3) 1.5169 -0.000110 0.0001 1.5170
5. B(C 5,C 4) 1.3566 -0.000192 0.0002 1.3568
6. B(C 6,C 5) 1.4641 -0.000284 0.0003 1.4644
7. B(C 7,C 6) 1.3560 -0.000236 0.0001 1.3561
8. B(C 8,C 7) 1.5084 -0.000018 0.0000 1.5085
9. B(C 8,C 3) 1.5430 -0.000152 0.0000 1.5430
10. B(C 9,C 0) 1.3441 -0.000090 0.0001 1.3442
11. B(H 10,C 0) 1.1071 -0.000008 0.0000 1.1071
12. B(H 11,C 1) 1.1155 -0.000026 0.0000 1.1155
13. B(H 12,C 1) 1.1104 0.000030 -0.0000 1.1104
14. B(H 13,C 2) 1.1112 -0.000019 0.0000 1.1113
15. B(H 14,C 2) 1.1134 -0.000023 0.0000 1.1135
16. B(H 15,C 3) 1.1122 -0.000004 0.0000 1.1123
17. B(H 16,C 4) 1.1018 -0.000003 0.0000 1.1018
18. B(H 17,C 5) 1.1019 0.000010 -0.0000 1.1019
19. B(H 18,C 6) 1.1015 -0.000003 0.0000 1.1015
20. B(H 19,C 7) 1.1021 0.000008 -0.0000 1.1020
21. B(H 20,C 8) 1.1176 0.000027 -0.0000 1.1176
22. B(H 21,C 8) 1.1106 -0.000009 -0.0000 1.1106
23. B(H 22,C 9) 1.1034 -0.000013 0.0000 1.1034
24. B(H 23,C 9) 1.1012 -0.000020 0.0000 1.1012
25. A(C 9,C 0,H 10) 118.73 0.000037 -0.00 118.72
26. A(C 1,C 0,C 9) 125.53 0.000031 0.00 125.53
27. A(C 1,C 0,H 10) 115.73 -0.000067 0.00 115.73
28. A(C 2,C 1,H 12) 110.06 -0.000019 0.00 110.07
29. A(C 2,C 1,H 11) 108.55 0.000061 -0.03 108.52
30. A(C 0,C 1,H 11) 109.15 -0.000026 -0.00 109.15
31. A(H 11,C 1,H 12) 106.53 -0.000029 0.01 106.55
32. A(C 0,C 1,H 12) 109.53 -0.000022 0.03 109.56
33. A(C 0,C 1,C 2) 112.81 0.000032 -0.01 112.80
34. A(H 13,C 2,H 14) 106.31 0.000106 -0.04 106.28
35. A(C 3,C 2,H 14) 108.08 -0.000173 0.05 108.14
36. A(C 1,C 2,C 3) 114.38 -0.000092 -0.00 114.38
37. A(C 1,C 2,H 14) 109.26 0.000092 -0.01 109.26
38. A(C 3,C 2,H 13) 109.11 0.000003 0.01 109.12
39. A(C 1,C 2,H 13) 109.38 0.000076 -0.02 109.36
40. A(C 2,C 3,C 4) 110.68 0.000068 0.01 110.68
41. A(C 2,C 3,H 15) 107.16 0.000020 0.01 107.17
42. A(C 8,C 3,H 15) 108.17 -0.000007 -0.04 108.13
43. A(C 4,C 3,C 8) 110.33 0.000062 -0.05 110.29
44. A(C 2,C 3,C 8) 111.42 -0.000136 0.07 111.49
45. A(C 4,C 3,H 15) 108.96 -0.000008 0.00 108.96
46. A(C 5,C 4,H 16) 120.33 -0.000032 -0.01 120.32
47. A(C 3,C 4,H 16) 118.98 0.000093 0.01 118.99
48. A(C 3,C 4,C 5) 120.52 -0.000060 -0.00 120.52
49. A(C 6,C 5,H 17) 118.73 -0.000120 0.03 118.76
50. A(C 4,C 5,H 17) 120.42 0.000061 -0.03 120.39
51. A(C 4,C 5,C 6) 120.85 0.000059 -0.00 120.85
52. A(C 5,C 6,H 18) 119.08 0.000002 0.00 119.08
53. A(C 5,C 6,C 7) 120.22 0.000027 -0.01 120.22
54. A(C 7,C 6,H 18) 120.67 -0.000028 0.01 120.68
55. A(C 6,C 7,C 8) 120.10 0.000025 -0.04 120.06
56. A(C 8,C 7,H 19) 119.16 0.000069 0.01 119.17
57. A(C 6,C 7,H 19) 120.63 -0.000095 0.03 120.66
58. A(C 3,C 8,C 7) 112.78 -0.000102 0.00 112.79
59. A(H 20,C 8,H 21) 105.57 0.000115 0.01 105.58
60. A(C 7,C 8,H 21) 110.98 -0.000070 0.04 111.02
61. A(C 3,C 8,H 21) 109.81 0.000029 0.01 109.82
62. A(C 7,C 8,H 20) 107.91 -0.000052 -0.00 107.91
63. A(C 3,C 8,H 20) 109.51 0.000096 -0.07 109.44
64. A(H 22,C 9,H 23) 117.10 0.000188 -0.02 117.08
65. A(C 0,C 9,H 23) 121.67 -0.000050 0.01 121.68
66. A(C 0,C 9,H 22) 121.23 -0.000137 0.01 121.24
67. D(C 2,C 1,C 0,C 9) 117.39 -0.000064 0.27 117.66
68. D(H 11,C 1,C 0,H 10) 59.43 0.000022 0.20 59.63
69. D(C 2,C 1,C 0,H 10) -61.32 -0.000058 0.24 -61.08
70. D(H 11,C 1,C 0,C 9) -121.86 0.000016 0.23 -121.63
71. D(H 12,C 1,C 0,C 9) -5.57 -0.000046 0.25 -5.32
72. D(C 3,C 2,C 1,H 11) 53.18 -0.000040 0.29 53.48
73. D(H 13,C 2,C 1,H 12) 59.65 -0.000032 0.29 59.95
74. D(C 3,C 2,C 1,C 0) 174.28 -0.000010 0.26 174.54
75. D(H 13,C 2,C 1,C 0) -63.01 -0.000013 0.26 -62.75
76. D(H 13,C 2,C 1,H 11) 175.89 -0.000043 0.29 176.19
77. D(C 3,C 2,C 1,H 12) -63.06 -0.000029 0.29 -62.76
78. D(C 4,C 3,C 2,H 14) -178.60 -0.000051 0.05 -178.55
79. D(C 8,C 3,C 2,C 1) -177.37 0.000051 0.01 -177.37
80. D(C 4,C 3,C 2,C 1) 59.46 0.000020 0.02 59.48
81. D(C 4,C 3,C 2,H 13) -63.39 -0.000017 0.03 -63.36
82. D(C 8,C 3,C 2,H 14) -55.43 -0.000020 0.04 -55.40
83. D(C 8,C 3,C 2,H 13) 59.77 0.000014 0.02 59.80
84. D(C 5,C 4,C 3,H 15) -150.97 -0.000008 0.05 -150.92
85. D(C 5,C 4,C 3,C 8) -32.35 0.000015 -0.03 -32.38
86. D(C 5,C 4,C 3,C 2) 91.44 -0.000068 0.03 91.48
87. D(H 16,C 4,C 3,C 8) 152.40 0.000014 -0.02 152.37
88. D(H 16,C 4,C 3,C 2) -83.81 -0.000070 0.04 -83.78
89. D(H 17,C 5,C 4,H 16) -0.52 -0.000002 -0.03 -0.55
90. D(H 17,C 5,C 4,C 3) -175.71 -0.000010 -0.02 -175.74
91. D(C 6,C 5,C 4,H 16) 178.95 -0.000029 -0.06 178.89
92. D(C 6,C 5,C 4,C 3) 3.76 -0.000037 -0.05 3.71
93. D(H 18,C 6,C 5,H 17) 11.24 -0.000012 0.06 11.30
94. D(H 18,C 6,C 5,C 4) -168.24 0.000013 0.09 -168.15
95. D(C 7,C 6,C 5,H 17) -166.78 -0.000030 0.02 -166.76
96. D(C 7,C 6,C 5,C 4) 13.74 -0.000005 0.05 13.78
97. D(C 8,C 7,C 6,C 5) 1.19 0.000039 0.05 1.24
98. D(H 19,C 7,C 6,H 18) -0.69 -0.000003 0.04 -0.65
99. D(H 19,C 7,C 6,C 5) 177.30 0.000016 0.08 177.38
100. D(C 8,C 7,C 6,H 18) -176.80 0.000021 0.01 -176.79
101. D(H 21,C 8,C 7,C 6) -154.40 0.000091 -0.19 -154.59
102. D(H 20,C 8,C 7,H 19) -85.78 0.000050 -0.25 -86.03
103. D(C 3,C 8,C 7,H 19) 153.13 0.000030 -0.17 152.96
104. D(C 3,C 8,C 7,C 6) -30.71 0.000001 -0.14 -30.85
105. D(H 20,C 8,C 3,H 15) 42.93 0.000059 0.12 43.05
106. D(H 20,C 8,C 3,C 4) -76.16 0.000037 0.17 -75.99
107. D(H 20,C 8,C 3,C 2) 160.48 0.000001 0.15 160.63
108. D(H 20,C 8,C 7,C 6) 90.38 0.000021 -0.22 90.16
109. D(C 7,C 8,C 3,H 15) 163.11 -0.000007 0.07 163.19
110. D(C 7,C 8,C 3,C 4) 44.01 -0.000029 0.13 44.14
111. D(C 7,C 8,C 3,C 2) -79.35 -0.000065 0.10 -79.24
112. D(H 23,C 9,C 0,H 10) -0.53 0.000003 0.01 -0.52
113. D(H 23,C 9,C 0,C 1) -179.21 0.000010 -0.02 -179.23
114. D(H 22,C 9,C 0,H 10) 179.68 0.000009 0.00 179.68
115. D(H 22,C 9,C 0,C 1) 1.00 0.000015 -0.03 0.97
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.633 %)
Internal coordinates : 0.000 s ( 0.823 %)
B/P matrices and projection : 0.001 s (26.947 %)
Hessian update/contruction : 0.000 s ( 5.170 %)
Making the step : 0.001 s (15.256 %)
Converting the step to Cartesian: 0.000 s ( 1.435 %)
Storing new data : 0.000 s ( 0.359 %)
Checking convergence : 0.000 s ( 0.443 %)
Final printing : 0.002 s (48.913 %)
Total time : 0.005 s
Time for energy+gradient : 5.024 s
Time for complete geometry iter : 5.662 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.012886 -0.170448 -0.132720
C 1.688100 0.229972 -0.717416
C 0.609400 0.460441 0.353626
C -0.732534 1.002772 -0.196982
C -1.323670 0.041012 -1.210369
C -2.189302 -0.927260 -0.818029
C -2.635114 -1.016819 0.573941
C -2.418926 0.014577 1.427495
C -1.742317 1.270971 0.938475
C 3.643536 -1.336862 -0.353116
H 3.479520 0.566067 0.549562
H 1.815385 1.172336 -1.300672
H 1.350364 -0.544584 -1.437789
H 0.421886 -0.489985 0.898065
H 0.991207 1.183119 1.109786
H -0.513858 1.969705 -0.701300
H -0.979883 0.089302 -2.256020
H -2.562980 -1.668042 -1.543137
H -3.174864 -1.917611 0.906297
H -2.789166 -0.027327 2.464639
H -2.535437 1.968785 0.573787
H -1.238118 1.802483 1.773103
H 3.213520 -2.102700 -1.021050
H 4.610368 -1.569903 0.119826
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.693529 -0.322100 -0.250805
1 C 6.0000 0 12.011 3.190046 0.434584 -1.355720
2 C 6.0000 0 12.011 1.151600 0.870107 0.668257
3 C 6.0000 0 12.011 -1.384289 1.894964 -0.372242
4 C 6.0000 0 12.011 -2.501374 0.077502 -2.287267
5 C 6.0000 0 12.011 -4.137181 -1.752267 -1.545851
6 C 6.0000 0 12.011 -4.979644 -1.921509 1.084592
7 C 6.0000 0 12.011 -4.571107 0.027547 2.697575
8 C 6.0000 0 12.011 -3.292501 2.401787 1.773461
9 C 6.0000 0 12.011 6.885285 -2.526303 -0.667293
10 H 1.0000 0 1.008 6.575340 1.069712 1.038522
11 H 1.0000 0 1.008 3.430581 2.215395 -2.457913
12 H 1.0000 0 1.008 2.551818 -1.029115 -2.717028
13 H 1.0000 0 1.008 0.797249 -0.925938 1.697097
14 H 1.0000 0 1.008 1.873110 2.235772 2.097191
15 H 1.0000 0 1.008 -0.971050 3.722203 -1.325264
16 H 1.0000 0 1.008 -1.851711 0.168756 -4.263260
17 H 1.0000 0 1.008 -4.843330 -3.152143 -2.916106
18 H 1.0000 0 1.008 -5.999624 -3.623760 1.712653
19 H 1.0000 0 1.008 -5.270761 -0.051641 4.657493
20 H 1.0000 0 1.008 -4.791282 3.720465 1.084300
21 H 1.0000 0 1.008 -2.339705 3.406200 3.350678
22 H 1.0000 0 1.008 6.072672 -3.973527 -1.929506
23 H 1.0000 0 1.008 8.712333 -2.966687 0.226439
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502419237640 0.00000000 0.00000000
C 2 1 0 1.537478324881 112.79890851 0.00000000
C 3 2 1 1.548573874350 114.38017698 174.54533419
C 4 3 2 1.517029197100 110.68067146 59.47812266
C 5 4 3 1.356760812200 120.52324831 91.47604443
C 6 5 4 1.464360197160 120.84812718 3.70951961
C 7 6 5 1.356123369638 120.21495814 13.78502507
C 8 7 6 1.508464755826 120.06074106 1.23914879
C 1 2 3 1.344178381105 125.53228547 117.66055005
H 1 2 3 1.107118687042 115.73340649 298.91737653
H 2 1 3 1.115544473458 109.14775679 120.71032202
H 2 1 3 1.110378475157 109.55848228 237.02259281
H 3 2 1 1.111253756480 109.35869841 297.25244926
H 3 2 1 1.113471001314 109.25601901 53.18938148
H 4 3 2 1.112257061498 107.17557505 300.78460347
H 5 4 3 1.101774432131 118.98663841 276.22517364
H 6 5 4 1.101896198975 120.38809586 184.26490107
H 7 6 5 1.101461704888 119.07977758 191.84470806
H 8 7 6 1.102044395625 120.65479218 177.37593691
H 9 8 7 1.117578893719 107.91022217 90.16113810
H 9 8 7 1.110551330147 111.01597307 205.41075806
H 10 1 2 1.103430246752 121.24351928 0.96946872
H 10 1 2 1.101248104419 121.67629441 180.76847475
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839160897474 0.00000000 0.00000000
C 2 1 0 2.905412970866 112.79890851 0.00000000
C 3 2 1 2.926380520666 114.38017698 174.54533419
C 4 3 2 2.866769719682 110.68067146 59.47812266
C 5 4 3 2.563906364295 120.52324831 91.47604443
C 6 5 4 2.767239734048 120.84812718 3.70951961
C 7 6 5 2.562701772427 120.21495814 13.78502507
C 8 7 6 2.850585271184 120.06074106 1.23914879
C 1 2 3 2.540129015425 125.53228547 117.66055005
H 1 2 3 2.092151116256 115.73340649 298.91737653
H 2 1 3 2.108073545045 109.14775679 120.71032202
H 2 1 3 2.098311223049 109.55848228 237.02259281
H 3 2 1 2.099965265039 109.35869841 297.25244926
H 3 2 1 2.104155250546 109.25601901 53.18938148
H 4 3 2 2.101861236751 107.17557505 300.78460347
H 5 4 3 2.082051938084 118.98663841 276.22517364
H 6 5 4 2.082282044072 120.38809586 184.26490107
H 7 6 5 2.081460969241 119.07977758 191.84470806
H 8 7 6 2.082562095154 120.65479218 177.37593691
H 9 8 7 2.111918042180 107.91022217 90.16113810
H 9 8 7 2.098637871641 111.01597307 205.41075806
H 10 1 2 2.085180974246 121.24351928 0.96946872
H 10 1 2 2.081057322852 121.67629441 180.76847475
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4701
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11815
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1774 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.986346762897 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.570e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104716
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4363
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6232524544969920 0.00e+00 1.74e-04 1.51e-03 1.87e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6232789900338958 -2.65e-05 8.80e-05 6.64e-04 1.85e-04 0.1
3 -388.6232815305551185 -2.54e-06 2.34e-05 2.31e-04 5.00e-05 0.1
4 -388.6232813405432580 1.90e-07 1.65e-05 1.68e-04 1.33e-04 0.1
5 -388.6232815716863342 -2.31e-07 5.08e-06 4.67e-05 5.15e-06 0.1
6 -388.6232815758894503 -4.20e-09 2.60e-06 2.22e-05 8.43e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62328157194247 Eh -10574.97711 eV
Components:
Nuclear Repulsion : 492.98634676289657 Eh 13414.84049 eV
Electronic Energy : -881.60962833483904 Eh -23989.81761 eV
One Electron Energy: -1500.22998550749503 Eh -40823.33332 eV
Two Electron Energy: 618.62035717265599 Eh 16833.51572 eV
Virial components:
Potential Energy : -772.50143918333333 Eh -21020.83284 eV
Kinetic Energy : 383.87815761139086 Eh 10445.85573 eV
Virial Ratio : 2.01236101577146
DFT components:
N(Alpha) : 37.000050600624 electrons
N(Beta) : 37.000050600624 electrons
N(Total) : 74.000101201249 electrons
E(X) : -56.316956500049 Eh
E(C) : -2.426948467539 Eh
E(XC) : -58.743904967588 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.2031e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2212e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6011e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2800e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.4291e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6883e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023678058
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646959630386
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000357964 -0.000025751 0.000013064
2 C : 0.000339711 0.000074710 -0.000153726
3 C : 0.000275120 0.000177693 0.000142903
4 C : -0.000053631 0.000271694 -0.000054447
5 C : -0.000211916 -0.000030655 -0.000393872
6 C : -0.000350981 -0.000317384 -0.000262234
7 C : -0.000376568 -0.000314834 0.000108449
8 C : -0.000339918 -0.000032212 0.000342263
9 C : -0.000189010 0.000325751 0.000229503
10 C : 0.000331938 -0.000232410 -0.000027517
11 H : 0.000090007 -0.000002859 0.000012513
12 H : 0.000098713 0.000052881 -0.000046654
13 H : 0.000117878 -0.000015944 -0.000045909
14 H : 0.000081762 -0.000011802 0.000058810
15 H : 0.000083952 0.000066794 0.000065241
16 H : -0.000006602 0.000121345 -0.000041846
17 H : -0.000054510 -0.000011868 -0.000171888
18 H : -0.000062192 -0.000092929 -0.000084503
19 H : -0.000074051 -0.000097345 0.000038880
20 H : -0.000074814 -0.000015282 0.000120909
21 H : -0.000071419 0.000111757 0.000047961
22 H : -0.000037112 0.000103607 0.000103422
23 H : 0.000074627 -0.000065898 -0.000009148
24 H : 0.000051053 -0.000039058 0.000007827
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 ... 0.0014312227
RMS gradient ... 0.0001686712
MAX gradient ... 0.0003938724
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000034769 -0.000062682 -0.000057570
2 C : -0.000082084 0.000119453 0.000084624
3 C : 0.000134897 -0.000151974 0.000068595
4 C : -0.000122362 -0.000121188 -0.000004380
5 C : 0.000060045 0.000066809 0.000010061
6 C : 0.000041439 0.000095194 0.000088633
7 C : 0.000049856 0.000050338 -0.000045614
8 C : -0.000008896 -0.000047721 -0.000043284
9 C : 0.000120653 0.000197423 -0.000071487
10 C : 0.000117778 -0.000151208 0.000037366
11 H : -0.000024088 0.000035458 -0.000026719
12 H : -0.000005624 -0.000032157 -0.000031948
13 H : -0.000013624 -0.000003210 -0.000022312
14 H : -0.000023251 0.000006890 -0.000021224
15 H : -0.000052512 0.000045835 -0.000027764
16 H : -0.000012064 0.000025863 0.000027759
17 H : -0.000034639 -0.000055032 -0.000012554
18 H : -0.000015746 -0.000024371 0.000031503
19 H : -0.000009880 0.000014241 0.000025522
20 H : -0.000023535 -0.000037723 -0.000006322
21 H : -0.000068939 -0.000075338 -0.000008444
22 H : 0.000050275 -0.000056745 -0.000004476
23 H : -0.000094980 0.000084653 -0.000027657
24 H : -0.000017489 0.000077191 0.000037693
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002941997 0.0003574661 0.0000001044
Norm of the Cartesian gradient ... 0.0005575708
RMS gradient ... 0.0000657103
MAX gradient ... 0.0001974229
-------
TIMINGS
-------
Total SCF gradient time .... 0.683 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.7%)
RI-J Coulomb gradient .... 0.141 sec ( 20.6%)
XC gradient .... 0.482 sec ( 70.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24
Number of internal coordinates .... 115
Current Energy .... -388.646959630 Eh
Current gradient norm .... 0.000557571 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 .... 0.999951164
Lowest eigenvalues of augmented Hessian:
-0.000001470 0.004242069 0.005860180 0.010500312 0.012517503
Length of the computed step .... 0.009883261
The final length of the internal step .... 0.009883261
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0009216189
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0026303491 RMS(Int)= 0.0009215287
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000735
Previously predicted energy change .... -0.000001706
Actually observed energy change .... -0.000002292
Ratio of predicted to observed change .... 1.343319329
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000022918 0.0000050000 YES
RMS gradient 0.0000398697 0.0001000000 YES
MAX gradient 0.0001498482 0.0003000000 YES
RMS step 0.0009216189 0.0020000000 YES
MAX step 0.0037935733 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.06
Max(Dihed) 0.22 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5024 0.000009 -0.0001 1.5024
2. B(C 2,C 1) 1.5375 -0.000077 0.0002 1.5377
3. B(C 3,C 2) 1.5486 0.000005 -0.0001 1.5484
4. B(C 4,C 3) 1.5170 -0.000067 0.0002 1.5172
5. B(C 5,C 4) 1.3568 -0.000065 0.0001 1.3568
6. B(C 6,C 5) 1.4644 -0.000110 0.0002 1.4646
7. B(C 7,C 6) 1.3561 -0.000119 0.0001 1.3562
8. B(C 8,C 7) 1.5085 0.000019 -0.0001 1.5084
9. B(C 8,C 3) 1.5430 -0.000092 0.0001 1.5431
10. B(C 9,C 0) 1.3442 -0.000015 0.0000 1.3442
11. B(H 10,C 0) 1.1071 -0.000001 -0.0000 1.1071
12. B(H 11,C 1) 1.1155 -0.000011 0.0000 1.1156
13. B(H 12,C 1) 1.1104 0.000018 -0.0001 1.1103
14. B(H 13,C 2) 1.1113 -0.000010 0.0000 1.1113
15. B(H 14,C 2) 1.1135 -0.000007 0.0000 1.1135
16. B(H 15,C 3) 1.1123 0.000008 -0.0000 1.1123
17. B(H 16,C 4) 1.1018 0.000001 0.0000 1.1018
18. B(H 17,C 5) 1.1019 0.000002 -0.0000 1.1019
19. B(H 18,C 6) 1.1015 0.000000 0.0000 1.1015
20. B(H 19,C 7) 1.1020 0.000001 -0.0000 1.1020
21. B(H 20,C 8) 1.1176 0.000004 -0.0000 1.1176
22. B(H 21,C 8) 1.1106 -0.000008 0.0000 1.1106
23. B(H 22,C 9) 1.1034 -0.000006 0.0000 1.1034
24. B(H 23,C 9) 1.1012 -0.000015 0.0000 1.1013
25. A(C 9,C 0,H 10) 118.72 0.000030 -0.01 118.71
26. A(C 1,C 0,C 9) 125.53 0.000029 -0.00 125.53
27. A(C 1,C 0,H 10) 115.73 -0.000059 0.02 115.75
28. A(C 2,C 1,H 12) 110.07 -0.000016 0.01 110.08
29. A(C 2,C 1,H 11) 108.52 0.000035 -0.03 108.49
30. A(C 0,C 1,H 11) 109.15 -0.000003 -0.00 109.15
31. A(H 11,C 1,H 12) 106.55 -0.000022 0.02 106.56
32. A(C 0,C 1,H 12) 109.56 0.000015 0.01 109.57
33. A(C 0,C 1,C 2) 112.80 -0.000010 -0.01 112.79
34. A(H 13,C 2,H 14) 106.27 0.000048 -0.03 106.24
35. A(C 3,C 2,H 14) 108.14 -0.000086 0.04 108.18
36. A(C 1,C 2,C 3) 114.38 -0.000091 0.02 114.40
37. A(C 1,C 2,H 14) 109.26 0.000072 -0.02 109.24
38. A(C 3,C 2,H 13) 109.12 0.000018 -0.00 109.12
39. A(C 1,C 2,H 13) 109.36 0.000048 -0.02 109.34
40. A(C 2,C 3,C 4) 110.68 0.000021 -0.00 110.68
41. A(C 2,C 3,H 15) 107.18 0.000019 0.01 107.18
42. A(C 8,C 3,H 15) 108.13 -0.000044 -0.00 108.13
43. A(C 4,C 3,C 8) 110.29 0.000038 -0.02 110.27
44. A(C 2,C 3,C 8) 111.49 -0.000045 0.04 111.52
45. A(C 4,C 3,H 15) 108.96 0.000009 -0.01 108.94
46. A(C 5,C 4,H 16) 120.32 -0.000039 0.01 120.33
47. A(C 3,C 4,H 16) 118.99 0.000086 -0.02 118.96
48. A(C 3,C 4,C 5) 120.52 -0.000048 0.01 120.54
49. A(C 6,C 5,H 17) 118.76 -0.000054 0.02 118.78
50. A(C 4,C 5,H 17) 120.39 0.000015 -0.02 120.37
51. A(C 4,C 5,C 6) 120.85 0.000039 -0.01 120.84
52. A(C 5,C 6,H 18) 119.08 0.000016 -0.00 119.08
53. A(C 5,C 6,C 7) 120.21 0.000012 -0.00 120.21
54. A(C 7,C 6,H 18) 120.68 -0.000028 0.01 120.68
55. A(C 6,C 7,C 8) 120.06 -0.000006 -0.01 120.05
56. A(C 8,C 7,H 19) 119.17 0.000055 -0.02 119.16
57. A(C 6,C 7,H 19) 120.65 -0.000049 0.02 120.68
58. A(C 3,C 8,C 7) 112.79 -0.000033 0.02 112.80
59. A(H 20,C 8,H 21) 105.58 0.000081 -0.04 105.54
60. A(C 7,C 8,H 21) 111.02 -0.000030 0.01 111.03
61. A(C 3,C 8,H 21) 109.82 -0.000014 0.01 109.83
62. A(C 7,C 8,H 20) 107.91 -0.000043 0.03 107.94
63. A(C 3,C 8,H 20) 109.44 0.000048 -0.03 109.41
64. A(H 22,C 9,H 23) 117.08 0.000150 -0.06 117.02
65. A(C 0,C 9,H 23) 121.68 -0.000028 0.02 121.69
66. A(C 0,C 9,H 22) 121.24 -0.000122 0.04 121.28
67. D(C 2,C 1,C 0,C 9) 117.66 -0.000035 0.22 117.88
68. D(H 11,C 1,C 0,H 10) 59.63 0.000007 0.14 59.77
69. D(C 2,C 1,C 0,H 10) -61.08 -0.000029 0.19 -60.90
70. D(H 11,C 1,C 0,C 9) -121.63 0.000001 0.17 -121.45
71. D(H 12,C 1,C 0,C 9) -5.32 -0.000019 0.20 -5.11
72. D(C 3,C 2,C 1,H 11) 53.48 -0.000016 0.14 53.62
73. D(H 13,C 2,C 1,H 12) 59.95 -0.000006 0.13 60.08
74. D(C 3,C 2,C 1,C 0) 174.55 -0.000002 0.11 174.66
75. D(H 13,C 2,C 1,C 0) -62.75 -0.000007 0.11 -62.63
76. D(H 13,C 2,C 1,H 11) 176.18 -0.000021 0.14 176.32
77. D(C 3,C 2,C 1,H 12) -62.76 -0.000001 0.13 -62.63
78. D(C 4,C 3,C 2,H 14) -178.55 -0.000035 0.02 -178.53
79. D(C 8,C 3,C 2,C 1) -177.36 0.000029 -0.01 -177.37
80. D(C 4,C 3,C 2,C 1) 59.48 -0.000003 0.00 59.48
81. D(C 4,C 3,C 2,H 13) -63.36 -0.000015 0.01 -63.35
82. D(C 8,C 3,C 2,H 14) -55.39 -0.000002 0.02 -55.38
83. D(C 8,C 3,C 2,H 13) 59.80 0.000017 0.00 59.80
84. D(C 5,C 4,C 3,H 15) -150.92 0.000028 0.04 -150.88
85. D(C 5,C 4,C 3,C 8) -32.37 0.000003 0.01 -32.36
86. D(C 5,C 4,C 3,C 2) 91.48 -0.000013 0.04 91.51
87. D(H 16,C 4,C 3,C 8) 152.38 0.000006 0.00 152.38
88. D(H 16,C 4,C 3,C 2) -83.77 -0.000010 0.03 -83.75
89. D(H 17,C 5,C 4,H 16) -0.55 -0.000003 -0.01 -0.56
90. D(H 17,C 5,C 4,C 3) -175.74 -0.000007 -0.02 -175.75
91. D(C 6,C 5,C 4,H 16) 178.90 -0.000010 -0.01 178.89
92. D(C 6,C 5,C 4,C 3) 3.71 -0.000013 -0.02 3.69
93. D(H 18,C 6,C 5,H 17) 11.30 -0.000006 0.03 11.33
94. D(H 18,C 6,C 5,C 4) -168.16 -0.000000 0.04 -168.12
95. D(C 7,C 6,C 5,H 17) -166.76 -0.000014 0.01 -166.75
96. D(C 7,C 6,C 5,C 4) 13.79 -0.000008 0.01 13.80
97. D(C 8,C 7,C 6,C 5) 1.24 0.000021 0.01 1.25
98. D(H 19,C 7,C 6,H 18) -0.65 0.000002 0.01 -0.64
99. D(H 19,C 7,C 6,C 5) 177.38 0.000011 0.03 177.41
100. D(C 8,C 7,C 6,H 18) -176.79 0.000012 -0.02 -176.81
101. D(H 21,C 8,C 7,C 6) -154.59 0.000064 -0.05 -154.64
102. D(H 20,C 8,C 7,H 19) -86.03 0.000021 -0.06 -86.09
103. D(C 3,C 8,C 7,H 19) 152.96 0.000010 -0.05 152.91
104. D(C 3,C 8,C 7,C 6) -30.85 -0.000003 -0.02 -30.87
105. D(H 20,C 8,C 3,H 15) 43.05 0.000049 -0.04 43.01
106. D(H 20,C 8,C 3,C 4) -75.99 0.000043 -0.01 -76.01
107. D(H 20,C 8,C 3,C 2) 160.63 0.000019 -0.02 160.61
108. D(H 20,C 8,C 7,C 6) 90.16 0.000007 -0.03 90.13
109. D(C 7,C 8,C 3,H 15) 163.19 0.000007 -0.02 163.17
110. D(C 7,C 8,C 3,C 4) 44.14 0.000000 0.01 44.15
111. D(C 7,C 8,C 3,C 2) -79.24 -0.000023 0.01 -79.23
112. D(H 23,C 9,C 0,H 10) -0.52 0.000004 0.00 -0.52
113. D(H 23,C 9,C 0,C 1) -179.23 0.000011 -0.03 -179.26
114. D(H 22,C 9,C 0,H 10) 179.68 0.000007 -0.01 179.67
115. D(H 22,C 9,C 0,C 1) 0.97 0.000015 -0.04 0.93
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.398 %)
Internal coordinates : 0.000 s ( 0.398 %)
B/P matrices and projection : 0.001 s (17.358 %)
Hessian update/contruction : 0.000 s ( 5.283 %)
Making the step : 0.001 s (14.214 %)
Converting the step to Cartesian: 0.000 s ( 1.426 %)
Storing new data : 0.000 s ( 0.356 %)
Checking convergence : 0.000 s ( 0.482 %)
Final printing : 0.003 s (60.084 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 16 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.012511 -0.171672 -0.131449
C 1.688621 0.230479 -0.716833
C 0.609380 0.461319 0.353885
C -0.732664 1.002733 -0.196980
C -1.323358 0.039937 -1.209867
C -2.189188 -0.928185 -0.817322
C -2.635488 -1.016902 0.574773
C -2.419721 0.015224 1.427702
C -1.743316 1.271311 0.937787
C 3.644030 -1.336950 -0.355465
H 3.478119 0.562333 0.554228
H 1.817160 1.173546 -1.298741
H 1.350570 -0.542959 -1.438178
H 0.422270 -0.488996 0.898744
H 0.991361 1.183906 1.110072
H -0.514485 1.969341 -0.702134
H -0.978914 0.087761 -2.255323
H -2.562407 -1.669221 -1.542392
H -3.174846 -1.917751 0.907611
H -2.789605 -0.025812 2.464995
H -2.536069 1.968799 0.571716
H -1.240124 1.804346 1.772084
H 3.215760 -2.100987 -1.026606
H 4.610405 -1.571597 0.117696
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403
1 C 6.0000 0 12.011 3.191030 0.435542 -1.354619
2 C 6.0000 0 12.011 1.151562 0.871767 0.668745
3 C 6.0000 0 12.011 -1.384535 1.894890 -0.372238
4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317
5 C 6.0000 0 12.011 -4.136965 -1.754015 -1.544516
6 C 6.0000 0 12.011 -4.980350 -1.921666 1.086163
7 C 6.0000 0 12.011 -4.572611 0.028769 2.697966
8 C 6.0000 0 12.011 -3.294390 2.402429 1.772161
9 C 6.0000 0 12.011 6.886218 -2.526470 -0.671732
10 H 1.0000 0 1.008 6.572692 1.062655 1.047340
11 H 1.0000 0 1.008 3.433935 2.217681 -2.454264
12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763
13 H 1.0000 0 1.008 0.797974 -0.924068 1.698380
14 H 1.0000 0 1.008 1.873401 2.237258 2.097732
15 H 1.0000 0 1.008 -0.972236 3.721516 -1.326840
16 H 1.0000 0 1.008 -1.849880 0.165845 -4.261943
17 H 1.0000 0 1.008 -4.842248 -3.154370 -2.914699
18 H 1.0000 0 1.008 -5.999589 -3.624025 1.715135
19 H 1.0000 0 1.008 -5.271590 -0.048778 4.658166
20 H 1.0000 0 1.008 -4.792476 3.720491 1.080386
21 H 1.0000 0 1.008 -2.343495 3.409719 3.348754
22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940005
23 H 1.0000 0 1.008 8.712403 -2.969889 0.222414
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502360033748 0.00000000 0.00000000
C 2 1 0 1.537687853007 112.78987142 0.00000000
C 3 2 1 1.548439423991 114.39838850 174.65920876
C 4 3 2 1.517179872493 110.67458831 59.47881019
C 5 4 3 1.356838783587 120.53677235 91.51292897
C 6 5 4 1.464576117499 120.84161435 3.69165434
C 7 6 5 1.356218061618 120.21183506 13.79840784
C 8 7 6 1.508407928872 120.05360542 1.24450805
C 1 2 3 1.344199304738 125.52896056 117.87801583
H 1 2 3 1.107116903201 115.75040410 299.10419922
H 2 1 3 1.115578437524 109.14721149 120.66775388
H 2 1 3 1.110325208573 109.57075298 237.00785220
H 3 2 1 1.111296735587 109.34139573 297.36544258
H 3 2 1 1.113490177431 109.24009526 53.24670536
H 4 3 2 1.112256379066 107.18305765 300.79934684
H 5 4 3 1.101774720064 118.96159221 276.25351072
H 6 5 4 1.101886412883 120.37215700 184.24889782
H 7 6 5 1.101461890988 119.07700631 191.87984409
H 8 7 6 1.102032449360 120.67857413 177.40928257
H 9 8 7 1.117566673965 107.93936030 90.12921017
H 9 8 7 1.110576327982 111.03029040 205.35498046
H 10 1 2 1.103447912772 121.28292574 0.93023687
H 10 1 2 1.101282019754 121.69270798 180.73875398
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839049018332 0.00000000 0.00000000
C 2 1 0 2.905808921641 112.78987142 0.00000000
C 3 2 1 2.926126446310 114.39838850 174.65920876
C 4 3 2 2.867054454909 110.67458831 59.47881019
C 5 4 3 2.564053708862 120.53677235 91.51292897
C 6 5 4 2.767647764354 120.84161435 3.69165434
C 7 6 5 2.562880714335 120.21183506 13.79840784
C 8 7 6 2.850477883804 120.05360542 1.24450805
C 1 2 3 2.540168555362 125.52896056 117.87801583
H 1 2 3 2.092147745285 115.75040410 299.10419922
H 2 1 3 2.108137727827 109.14721149 120.66775388
H 2 1 3 2.098210563793 109.57075298 237.00785220
H 3 2 1 2.100046483780 109.34139573 297.36544258
H 3 2 1 2.104191488155 109.24009526 53.24670536
H 4 3 2 2.101859947142 107.18305765 300.79934684
H 5 4 3 2.082052482199 118.96159221 276.25351072
H 6 5 4 2.082263551038 120.37215700 184.24889782
H 7 6 5 2.081461320918 119.07700631 191.87984409
H 8 7 6 2.082539519986 120.67857413 177.40928257
H 9 8 7 2.111894950190 107.93936030 90.12921017
H 9 8 7 2.098685110702 111.03029040 205.35498046
H 10 1 2 2.085214358187 121.28292574 0.93023687
H 10 1 2 2.081121413546 121.69270798 180.73875398
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# 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 = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4701
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11814
la=0 lb=0: 1562 shell pairs
la=1 lb=0: 1774 shell pairs
la=1 lb=1: 524 shell pairs
la=2 lb=0: 508 shell pairs
la=2 lb=1: 288 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.63
MB left = 4086.37
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951892264281 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.576e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104715
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4363
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 492.9518922643 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6232762586892022 0.00e+00 9.78e-05 9.28e-04 1.31e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6232844509346478 -8.19e-06 5.19e-05 4.04e-04 1.29e-04 0.2
3 -388.6232853164692642 -8.66e-07 1.63e-05 1.79e-04 3.11e-05 0.1
4 -388.6232852234896882 9.30e-08 1.18e-05 1.41e-04 7.94e-05 0.1
5 -388.6232853315549391 -1.08e-07 4.10e-06 3.43e-05 5.37e-06 0.1
6 -388.6232853317800391 -2.25e-10 2.30e-06 1.55e-05 1.02e-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 : -388.62328533206778 Eh -10574.97722 eV
Components:
Nuclear Repulsion : 492.95189226428147 Eh 13413.90294 eV
Electronic Energy : -881.57517759634925 Eh -23988.88015 eV
One Electron Energy: -1500.16147155205431 Eh -40821.46896 eV
Two Electron Energy: 618.58629395570506 Eh 16832.58881 eV
Virial components:
Potential Energy : -772.49997831662995 Eh -21020.79309 eV
Kinetic Energy : 383.87669298456223 Eh 10445.81587 eV
Virial Ratio : 2.01236488808581
DFT components:
N(Alpha) : 37.000050821779 electrons
N(Beta) : 37.000050821779 electrons
N(Total) : 74.000101643558 electrons
E(X) : -56.316620352277 Eh
E(C) : -2.426916179021 Eh
E(XC) : -58.743536531298 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.2510e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5547e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3043e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3913e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0186e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6784e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.907239 -269.5897
1 2.0000 -9.901972 -269.4464
2 2.0000 -9.898577 -269.3540
3 2.0000 -9.898417 -269.3496
4 2.0000 -9.897885 -269.3352
5 2.0000 -9.897292 -269.3190
6 2.0000 -9.896214 -269.2897
7 2.0000 -9.896138 -269.2876
8 2.0000 -9.894654 -269.2472
9 2.0000 -9.889100 -269.0961
10 2.0000 -0.761878 -20.7318
11 2.0000 -0.716462 -19.4959
12 2.0000 -0.677108 -18.4251
13 2.0000 -0.661083 -17.9890
14 2.0000 -0.628747 -17.1091
15 2.0000 -0.563738 -15.3401
16 2.0000 -0.531894 -14.4736
17 2.0000 -0.512920 -13.9573
18 2.0000 -0.485353 -13.2071
19 2.0000 -0.454543 -12.3688
20 2.0000 -0.420391 -11.4394
21 2.0000 -0.414993 -11.2925
22 2.0000 -0.398228 -10.8363
23 2.0000 -0.387476 -10.5438
24 2.0000 -0.371083 -10.0977
25 2.0000 -0.364742 -9.9251
26 2.0000 -0.358940 -9.7672
27 2.0000 -0.339416 -9.2360
28 2.0000 -0.326587 -8.8869
29 2.0000 -0.317066 -8.6278
30 2.0000 -0.296402 -8.0655
31 2.0000 -0.289351 -7.8736
32 2.0000 -0.279375 -7.6022
33 2.0000 -0.271802 -7.3961
34 2.0000 -0.270225 -7.3532
35 2.0000 -0.223586 -6.0841
36 2.0000 -0.186619 -5.0782
37 0.0000 -0.062179 -1.6920
38 0.0000 -0.019329 -0.5260
39 0.0000 0.031074 0.8456
40 0.0000 0.037872 1.0305
41 0.0000 0.054530 1.4838
42 0.0000 0.059583 1.6213
43 0.0000 0.069872 1.9013
44 0.0000 0.076235 2.0745
45 0.0000 0.090548 2.4639
46 0.0000 0.094488 2.5712
47 0.0000 0.102772 2.7966
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.081253
1 C : 0.050833
2 C : -0.000601
3 C : -0.080004
4 C : -0.034107
5 C : -0.007742
6 C : 0.008130
7 C : -0.092562
8 C : 0.105005
9 C : -0.054721
10 H : 0.010119
11 H : 0.016530
12 H : 0.014053
13 H : 0.028533
14 H : 0.007579
15 H : 0.004605
16 H : 0.007437
17 H : -0.003123
18 H : -0.003503
19 H : 0.005711
20 H : 0.034279
21 H : 0.010823
22 H : 0.024338
23 H : 0.029641
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.165748 s : 3.165748
pz : 0.957591 p : 2.882946
px : 0.957548
py : 0.967807
dz2 : 0.002745 d : 0.032559
dxz : 0.005262
dyz : 0.007116
dx2y2 : 0.008662
dxy : 0.008775
1 C s : 2.981793 s : 2.981793
pz : 1.004215 p : 2.934625
px : 0.940202
py : 0.990208
dz2 : 0.003663 d : 0.032748
dxz : 0.007885
dyz : 0.008837
dx2y2 : 0.007398
dxy : 0.004965
2 C s : 3.045000 s : 3.045000
pz : 0.997367 p : 2.923361
px : 0.919581
py : 1.006413
dz2 : 0.003478 d : 0.032240
dxz : 0.007853
dyz : 0.008878
dx2y2 : 0.006650
dxy : 0.005381
3 C s : 3.075331 s : 3.075331
pz : 0.985500 p : 2.964355
px : 0.979314
py : 0.999541
dz2 : 0.006142 d : 0.040318
dxz : 0.009562
dyz : 0.009118
dx2y2 : 0.008613
dxy : 0.006883
4 C s : 3.178455 s : 3.178455
pz : 0.867023 p : 2.825009
px : 0.978765
py : 0.979222
dz2 : 0.007361 d : 0.030643
dxz : 0.005527
dyz : 0.006139
dx2y2 : 0.006582
dxy : 0.005033
5 C s : 3.149931 s : 3.149931
pz : 0.917779 p : 2.826135
px : 0.986563
py : 0.921793
dz2 : 0.007157 d : 0.031676
dxz : 0.006947
dyz : 0.008658
dx2y2 : 0.004975
dxy : 0.003940
6 C s : 3.143110 s : 3.143110
pz : 0.954850 p : 2.817299
px : 0.958841
py : 0.903609
dz2 : 0.009231 d : 0.031460
dxz : 0.005985
dyz : 0.008491
dx2y2 : 0.003245
dxy : 0.004507
7 C s : 3.201541 s : 3.201541
pz : 0.903546 p : 2.859783
px : 0.975884
py : 0.980352
dz2 : 0.007708 d : 0.031238
dxz : 0.004269
dyz : 0.007516
dx2y2 : 0.005519
dxy : 0.006226
8 C s : 2.945923 s : 2.945923
pz : 0.962888 p : 2.916939
px : 0.960219
py : 0.993832
dz2 : 0.004965 d : 0.032133
dxz : 0.007104
dyz : 0.006884
dx2y2 : 0.004375
dxy : 0.008805
9 C s : 3.128420 s : 3.128420
pz : 0.980355 p : 2.903518
px : 0.944196
py : 0.978968
dz2 : 0.001568 d : 0.022783
dxz : 0.002805
dyz : 0.005667
dx2y2 : 0.006850
dxy : 0.005892
10 H s : 0.967803 s : 0.967803
pz : 0.008104 p : 0.022078
px : 0.005747
py : 0.008227
11 H s : 0.961316 s : 0.961316
pz : 0.006988 p : 0.022155
px : 0.004510
py : 0.010656
12 H s : 0.963976 s : 0.963976
pz : 0.007867 p : 0.021971
px : 0.005038
py : 0.009065
13 H s : 0.949594 s : 0.949594
pz : 0.006359 p : 0.021873
px : 0.004246
py : 0.011269
14 H s : 0.970770 s : 0.970770
pz : 0.008295 p : 0.021650
px : 0.005011
py : 0.008344
15 H s : 0.974692 s : 0.974692
pz : 0.005747 p : 0.020702
px : 0.004174
py : 0.010782
16 H s : 0.970125 s : 0.970125
pz : 0.012634 p : 0.022438
px : 0.005549
py : 0.004256
17 H s : 0.980796 s : 0.980796
pz : 0.008021 p : 0.022327
px : 0.005654
py : 0.008652
18 H s : 0.981091 s : 0.981091
pz : 0.004512 p : 0.022411
px : 0.007117
py : 0.010782
19 H s : 0.971937 s : 0.971937
pz : 0.012795 p : 0.022353
px : 0.005820
py : 0.003738
20 H s : 0.943568 s : 0.943568
pz : 0.005592 p : 0.022153
px : 0.008714
py : 0.007846
21 H s : 0.967136 s : 0.967136
pz : 0.009168 p : 0.022041
px : 0.006415
py : 0.006458
22 H s : 0.952668 s : 0.952668
pz : 0.008237 p : 0.022994
px : 0.005897
py : 0.008860
23 H s : 0.947340 s : 0.947340
pz : 0.006531 p : 0.023019
px : 0.011709
py : 0.004779
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.030970
1 C : -0.047239
2 C : -0.030700
3 C : -0.041745
4 C : -0.024292
5 C : -0.047391
6 C : -0.053628
7 C : -0.027999
8 C : -0.037175
9 C : -0.074997
10 H : 0.026651
11 H : 0.033370
12 H : 0.030090
13 H : 0.031595
14 H : 0.023084
15 H : 0.030870
16 H : 0.026265
17 H : 0.030092
18 H : 0.029865
19 H : 0.027476
20 H : 0.042167
21 H : 0.032812
22 H : 0.024604
23 H : 0.027195
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.888287 s : 2.888287
pz : 0.982686 p : 3.057342
px : 1.012501
py : 1.062156
dz2 : 0.007445 d : 0.085340
dxz : 0.012567
dyz : 0.017630
dx2y2 : 0.023271
dxy : 0.024428
1 C s : 2.845095 s : 2.845095
pz : 1.042095 p : 3.116340
px : 1.019126
py : 1.055120
dz2 : 0.007727 d : 0.085804
dxz : 0.022963
dyz : 0.023440
dx2y2 : 0.020437
dxy : 0.011237
2 C s : 2.856945 s : 2.856945
pz : 1.032413 p : 3.090545
px : 0.992832
py : 1.065300
dz2 : 0.008020 d : 0.083210
dxz : 0.022073
dyz : 0.022249
dx2y2 : 0.017995
dxy : 0.012873
3 C s : 2.847405 s : 2.847405
pz : 1.033273 p : 3.093489
px : 1.018803
py : 1.041413
dz2 : 0.012932 d : 0.100852
dxz : 0.025941
dyz : 0.024202
dx2y2 : 0.021805
dxy : 0.015971
4 C s : 2.886833 s : 2.886833
pz : 1.026686 p : 3.055619
px : 1.008180
py : 1.020754
dz2 : 0.020268 d : 0.081840
dxz : 0.015515
dyz : 0.017802
dx2y2 : 0.013938
dxy : 0.014318
5 C s : 2.874160 s : 2.874160
pz : 1.031949 p : 3.086772
px : 1.022933
py : 1.031890
dz2 : 0.021289 d : 0.086460
dxz : 0.018577
dyz : 0.023325
dx2y2 : 0.011048
dxy : 0.012221
6 C s : 2.874034 s : 2.874034
pz : 1.045959 p : 3.093462
px : 0.998202
py : 1.049301
dz2 : 0.026885 d : 0.086132
dxz : 0.014365
dyz : 0.025107
dx2y2 : 0.008544
dxy : 0.011231
7 C s : 2.886013 s : 2.886013
pz : 1.041898 p : 3.059566
px : 0.972165
py : 1.045502
dz2 : 0.021603 d : 0.082421
dxz : 0.010042
dyz : 0.022631
dx2y2 : 0.013225
dxy : 0.014920
8 C s : 2.845402 s : 2.845402
pz : 1.034753 p : 3.106987
px : 1.036631
py : 1.035603
dz2 : 0.011956 d : 0.084785
dxz : 0.021105
dyz : 0.017557
dx2y2 : 0.010179
dxy : 0.023989
9 C s : 2.898809 s : 2.898809
pz : 1.018203 p : 3.111818
px : 1.036090
py : 1.057525
dz2 : 0.004760 d : 0.064370
dxz : 0.007655
dyz : 0.014778
dx2y2 : 0.018992
dxy : 0.018184
10 H s : 0.908175 s : 0.908175
pz : 0.024264 p : 0.065174
px : 0.017398
py : 0.023513
11 H s : 0.902698 s : 0.902698
pz : 0.019903 p : 0.063931
px : 0.012769
py : 0.031259
12 H s : 0.905256 s : 0.905256
pz : 0.024093 p : 0.064654
px : 0.014935
py : 0.025626
13 H s : 0.902809 s : 0.902809
pz : 0.019097 p : 0.065596
px : 0.013239
py : 0.033261
14 H s : 0.912427 s : 0.912427
pz : 0.025735 p : 0.064489
px : 0.015490
py : 0.023264
15 H s : 0.903910 s : 0.903910
pz : 0.018708 p : 0.065219
px : 0.013735
py : 0.032777
16 H s : 0.905224 s : 0.905224
pz : 0.039181 p : 0.068510
px : 0.016384
py : 0.012946
17 H s : 0.903688 s : 0.903688
pz : 0.024565 p : 0.066220
px : 0.016406
py : 0.025248
18 H s : 0.903793 s : 0.903793
pz : 0.014128 p : 0.066342
px : 0.020899
py : 0.031314
19 H s : 0.904789 s : 0.904789
pz : 0.037937 p : 0.067735
px : 0.017732
py : 0.012066
20 H s : 0.893153 s : 0.893153
pz : 0.015168 p : 0.064680
px : 0.026330
py : 0.023182
21 H s : 0.902308 s : 0.902308
pz : 0.028319 p : 0.064880
px : 0.017941
py : 0.018620
22 H s : 0.908845 s : 0.908845
pz : 0.024733 p : 0.066551
px : 0.016670
py : 0.025149
23 H s : 0.906039 s : 0.906039
pz : 0.019253 p : 0.066766
px : 0.035168
py : 0.012345
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.0813 6.0000 -0.0813 4.1101 4.1101 -0.0000
1 C 5.9492 6.0000 0.0508 3.9639 3.9639 0.0000
2 C 6.0006 6.0000 -0.0006 3.9949 3.9949 0.0000
3 C 6.0800 6.0000 -0.0800 4.0825 4.0825 0.0000
4 C 6.0341 6.0000 -0.0341 3.8967 3.8967 0.0000
5 C 6.0077 6.0000 -0.0077 3.9263 3.9263 -0.0000
6 C 5.9919 6.0000 0.0081 3.9076 3.9076 -0.0000
7 C 6.0926 6.0000 -0.0926 3.9726 3.9726 0.0000
8 C 5.8950 6.0000 0.1050 3.9429 3.9429 0.0000
9 C 6.0547 6.0000 -0.0547 3.9461 3.9461 -0.0000
10 H 0.9899 1.0000 0.0101 0.9813 0.9813 0.0000
11 H 0.9835 1.0000 0.0165 0.9795 0.9795 0.0000
12 H 0.9859 1.0000 0.0141 1.0045 1.0045 0.0000
13 H 0.9715 1.0000 0.0285 0.9942 0.9942 0.0000
14 H 0.9924 1.0000 0.0076 0.9854 0.9854 0.0000
15 H 0.9954 1.0000 0.0046 0.9743 0.9743 0.0000
16 H 0.9926 1.0000 0.0074 0.9836 0.9836 -0.0000
17 H 1.0031 1.0000 -0.0031 0.9779 0.9779 -0.0000
18 H 1.0035 1.0000 -0.0035 0.9785 0.9785 -0.0000
19 H 0.9943 1.0000 0.0057 0.9815 0.9815 0.0000
20 H 0.9657 1.0000 0.0343 0.9763 0.9763 0.0000
21 H 0.9892 1.0000 0.0108 0.9867 0.9867 0.0000
22 H 0.9757 1.0000 0.0243 0.9853 0.9853 -0.0000
23 H 0.9704 1.0000 0.0296 0.9741 0.9741 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0666 B( 0-C , 9-C ) : 2.0112 B( 0-C , 10-H ) : 0.9488
B( 1-C , 2-C ) : 1.0720 B( 1-C , 11-H ) : 0.9080 B( 1-C , 12-H ) : 0.9208
B( 2-C , 3-C ) : 1.0246 B( 2-C , 13-H ) : 0.9350 B( 2-C , 14-H ) : 0.9263
B( 3-C , 4-C ) : 1.0027 B( 3-C , 8-C ) : 1.0733 B( 3-C , 15-H ) : 0.8924
B( 4-C , 5-C ) : 1.7932 B( 4-C , 16-H ) : 0.9566 B( 5-C , 6-C ) : 1.1017
B( 5-C , 17-H ) : 0.9655 B( 6-C , 7-C ) : 1.7922 B( 6-C , 18-H ) : 0.9663
B( 7-C , 8-C ) : 1.0443 B( 7-C , 19-H ) : 0.9599 B( 8-C , 20-H ) : 0.8989
B( 8-C , 21-H ) : 0.9166 B( 9-C , 22-H ) : 0.9450 B( 9-C , 23-H ) : 0.9432
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.545 sec
Sum of individual times .... 1.396 sec ( 90.3%)
SCF preparation .... 0.431 sec ( 27.9%)
Fock matrix formation .... 0.838 sec ( 54.2%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.320 sec ( 38.2% of F)
XC integration .... 0.613 sec ( 73.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.226 sec ( 36.8% of XC)
Density eval. .... 0.128 sec ( 20.9% of XC)
XC-Functional eval. .... 0.032 sec ( 5.3% of XC)
XC-Potential eval. .... 0.145 sec ( 23.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.009 sec ( 0.6%)
Total Energy calculation .... 0.005 sec ( 0.3%)
Population analysis .... 0.046 sec ( 3.0%)
Orbital Transformation .... 0.009 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.7%)
SOSCF solution .... 0.048 sec ( 3.1%)
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.023675192
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.646960523969
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 24
Number of basis functions ... 210
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 ... -0.323642 -0.067032 -0.020723
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 : -388.6232853320677805 Eh
Basis : AO
X Y Z
Electronic contribution: -4.288158658 -0.657935613 -0.214621259
Nuclear contribution : 4.209494834 0.871857868 0.269534306
-----------------------------------------
Total Dipole Moment : -0.078663823 0.213922255 0.054913047
-----------------------------------------
Magnitude (a.u.) : 0.234448653
Magnitude (Debye) : 0.595921118
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087666 0.022362 0.021216
Rotational constants in MHz : 2628.158291 670.396901 636.046136
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.103313 0.193898 -0.081829
x,y,z [Debye]: 0.262602 0.492850 -0.207992
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 11.1 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 ... 92.285 sec (= 1.538 min)
Startup calculation ... 18.929 sec (= 0.315 min) 20.5 %
SCF iterations ... 48.551 sec (= 0.809 min) 52.6 %
Property calculations ... 0.679 sec (= 0.011 min) 0.7 %
SCF Gradient evaluation ... 24.038 sec (= 0.401 min) 26.0 %
Geometry relaxation ... 0.088 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 43 seconds 831 msec
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